data_17218 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17218 _Entry.Title ; Enzyme Dynamics During Catalysis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-29 _Entry.Accession_date 2010-09-29 _Entry.Last_release_date 2010-11-10 _Entry.Original_release_date 2010-11-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Elan Eisenmesser . Z. . 17218 2 Daryl Bosco . A. . 17218 3 Mikael Akke . . . 17218 4 Dorothee Kern . . . 17218 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID 'chemical rates' 1 17218 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 8 17218 'kinetic rates' 7 17218 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-11-10 2010-09-29 original author . 17218 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17218 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11859194 _Citation.Full_citation . _Citation.Title 'Enzyme Dynamics During Catalysis' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Science _Citation.Journal_name_full . _Citation.Journal_volume 295 _Citation.Journal_issue 5559 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1520 _Citation.Page_last 1523 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Elan Eisenmesser . Z. . 17218 1 2 Daryl Bosco . A. . 17218 1 3 Mikael Akke . . . 17218 1 4 Dorothee Kern . . . 17218 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17218 _Assembly.ID 1 _Assembly.Name 'CypA/peptide complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CypA 1 $CypA A . yes native no no . . . 17218 1 2 peptide 2 $peptide B . yes native no no . . . 17218 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CypA _Entity.Sf_category entity _Entity.Sf_framecode CypA _Entity.Entry_ID 17218 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CypA _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; VNPTVFFDIAVDGEPLGRVS FELFADKVPKTAENFRALST GEKGFGYKGSCFHRIIPGFM CQGGDFTRHNGTGGKSIYGE KFEDENFILKHTGPGILSMA NAGPNTNGSQFFICTAKTEW LDGKHVVFGKVKEGMNIVEA MERFGSRNGKTSKKITIADC GQLE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 164 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 2208 . cyclophilin . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 2 no BMRB 25104 . entity_1 . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 3 no BMRB 25337 . CypA . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 4 no BMRB 25502 . entity_1 . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 5 no PDB 1AK4 . "Human Cyclophilin A Bound To The Amino-Terminal Domain Of Hiv-1 Capsid" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 6 no PDB 1AWQ . "Cypa Complexed With Hagpia (Pseudo-Symmetric Monomer)" . . . . . 100.00 164 100.00 100.00 2.70e-115 . . . . 17218 1 7 no PDB 1AWR . "Cypa Complexed With Hagpia" . . . . . 100.00 164 100.00 100.00 2.70e-115 . . . . 17218 1 8 no PDB 1AWS . "Secypa Complexed With Hagpia (Pseudo-Symmetric Monomer)" . . . . . 100.00 164 97.56 97.56 5.33e-111 . . . . 17218 1 9 no PDB 1AWT . "Secypa Complexed With Hagpia" . . . . . 100.00 164 97.56 97.56 5.33e-111 . . . . 17218 1 10 no PDB 1AWU . "Cypa Complexed With Hvgpia (Pseudo-Symmetric Monomer)" . . . . . 100.00 164 100.00 100.00 2.70e-115 . . . . 17218 1 11 no PDB 1AWV . "Cypa Complexed With Hvgpia" . . . . . 100.00 164 100.00 100.00 2.70e-115 . . . . 17218 1 12 no PDB 1BCK . "Human Cyclophilin A Complexed With 2-Thr Cyclosporin" . . . . . 100.00 165 100.00 100.00 2.79e-115 . . . . 17218 1 13 no PDB 1CWA . "X-Ray Structure Of A Monomeric Cyclophilin A-Cyclosporin A Crystal Complex At 2.1 Angstroms Resolution" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 14 no PDB 1CWB . "The X-Ray Structure Of (Mebm2t)1-Cyclosporin Complexed With Cyclophilin A Provides An Explanation For Its Anomalously High Immu" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 15 no PDB 1CWC . "Improved Binding Affinity For Cyclophilin A By A Cyclosporin Derivative Singly Modified At Its Effector Domain" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 16 no PDB 1CWF . "Human Cyclophilin A Complexed With 2-Val Cyclosporin" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 17 no PDB 1CWH . "Human Cyclophilin A Complexed With 3-D-Ser Cyclosporin" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 18 no PDB 1CWI . "Human Cyclophilin A Complexed With 2-Val 3-(N-Methyl)-D-Alanine Cyclosporin" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 19 no PDB 1CWJ . "Human Cyclophilin A Complexed With 2-Val 3-S-Methyl-Sarcosine Cyclosporin" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 20 no PDB 1CWK . "Human Cyclophilin A Complexed With 1-(6,7-Dihydro)mebmt 2-Val 3-D-(2- S-Methyl)sarcosine Cyclosporin" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 21 no PDB 1CWL . "Human Cyclophilin A Complexed With 4 4-Hydroxy-Meleu Cyclosporin" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 22 no PDB 1CWM . "Human Cyclophilin A Complexed With 4 Meile Cyclosporin" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 23 no PDB 1CWO . "Human Cyclophilin A Complexed With Thr2, Leu5, D-Hiv8, Leu10 Cyclosporin" . . . . . 100.00 165 100.00 100.00 2.79e-115 . . . . 17218 1 24 no PDB 1FGL . "Cyclophilin A Complexed With A Fragment Of Hiv-1 Gag Protein" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 25 no PDB 1M63 . "Crystal Structure Of Calcineurin-Cyclophilin-Cyclosporin Shows Common But Distinct Recognition Of Immunophilin-Drug Complexes" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 26 no PDB 1M9C . "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) M-Type Complex." . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 27 no PDB 1M9D . "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) O-Type Chimera Complex." . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 28 no PDB 1M9E . "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) M-Type H87a Complex" . . . . . 99.39 164 100.00 100.00 1.41e-114 . . . . 17218 1 29 no PDB 1M9F . "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) M-Type H87a,A88m Complex." . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 30 no PDB 1M9X . "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) M-Type H87a,A88m,G89a Complex." . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 31 no PDB 1M9Y . "X-Ray Crystal Structure Of Cyclophilin AHIV-1 Ca N- Terminal Domain (1-146) M-Type H87a,G89a Complex." . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 32 no PDB 1MF8 . "Crystal Structure Of Human Calcineurin Complexed With Cyclosporin A And Human Cyclophilin" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 33 no PDB 1MIK . "The Role Of Water Molecules In The Structure-Based Design Of (5- Hydroxynorvaline)-2-Cyclosporin: Synthesis, Biological Activit" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 34 no PDB 1NMK . "The Sanglifehrin-Cyclophilin Interaction: Degradation Work, Synthetic Macrocyclic Analogues, X-Ray Crystal Structure And Bindin" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 35 no PDB 1OCA . "Human Cyclophilin A, Unligated, Nmr, 20 Structures" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 36 no PDB 1RMH . "Recombinant Cyclophilin A From Human T Cell" . . . . . 100.00 164 100.00 100.00 2.70e-115 . . . . 17218 1 37 no PDB 1VBS . "Structure Of Cyclophilin Complexed With (D)ala Containing Tetrapeptide" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 38 no PDB 1VBT . "Structure Of Cyclophilin Complexed With Sulfur-Substituted Tetrapeptide Aapf" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 39 no PDB 1W8L . "Enzymatic And Structural Characterization Of Non Peptide Ligand Cyclophilin Complexes" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 40 no PDB 1W8M . "Enzymatic And Structural Characterisation Of Non Peptide Ligand Cyclophilin Complexes" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 41 no PDB 1W8V . "Enzymatic And Structural Characterization Of Non Peptide Ligand Cyclophilin Complexes" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 42 no PDB 1YND . "Structure Of Human Cyclophilin A In Complex With The Novel Immunosuppressant Sanglifehrin A At 1.6a Resolution" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 43 no PDB 1ZKF . "Cyrstal Structure Of Human Cyclophilin-A In Complex With Suc-Agpf-Pna" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 44 no PDB 2ALF . "Crystal Structure Of Human Cypa Mutant K131a" . . . . . 100.00 164 98.78 99.39 6.50e-114 . . . . 17218 1 45 no PDB 2CPL . "Similarities And Differences Between Human Cyclophilin A And Other Beta-Barrel Structures. Structural Refinement At 1.63 Angstr" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 46 no PDB 2CYH . "Cyclophilin A Complexed With Dipeptide Ala-Pro" . . . . . 100.00 164 100.00 100.00 2.70e-115 . . . . 17218 1 47 no PDB 2MS4 . "Cyclophilin A Complexed With A Fragment Of Crk-ii" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 48 no PDB 2MZU . "Extending The Enoe Data Set Of Large Proteins By Evaluation Of Noes With Unresolved Diagonals" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 49 no PDB 2N0T . "Structural Ensemble Of The Enzyme Cyclophilin Reveals An Orchestrated Mode Of Action At Atomic Resolution" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 50 no PDB 2RMA . "Crystal Structures Of Cyclophilin A Complexed With Cyclosporin A And N-Methyl-4-[(E)-2-Butenyl]-4,4-Dimethylthreonine Cyclospor" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 51 no PDB 2RMB . "Crystal Structures Of Cyclophilin A Complexed With Cyclosporin A And N-Methyl-4-[(E)-2-Butenyl]-4,4-Dimethylthreonine Cyclospor" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 52 no PDB 2WLW . "Structure Of The N-Terminal Capsid Domain Of Hiv-2" . . . . . 100.00 165 98.78 99.39 1.11e-113 . . . . 17218 1 53 no PDB 2X25 . "Free Acetyl-Cypa Orthorhombic Form" . . . . . 100.00 169 98.78 99.39 1.38e-113 . . . . 17218 1 54 no PDB 2X2A . "Free Acetyl-Cypa Trigonal Form" . . . . . 100.00 165 98.78 99.39 7.10e-114 . . . . 17218 1 55 no PDB 2X2C . "Acetyl-Cypa:cyclosporine Complex" . . . . . 100.00 165 99.39 99.39 1.59e-114 . . . . 17218 1 56 no PDB 2X2D . "Acetyl-Cypa:hiv-1 N-Term Capsid Domain Complex" . . . . . 100.00 165 99.39 99.39 1.59e-114 . . . . 17218 1 57 no PDB 2X83 . "Evolutionary Basis Of Hiv Restriction By The Antiretroviral Trimcyp" . . . . . 99.39 163 98.77 99.39 6.88e-113 . . . . 17218 1 58 no PDB 2XGY . "Complex Of Rabbit Endogenous Lentivirus (Relik)capsid With Cyclophilin A" . . . . . 100.00 173 100.00 100.00 6.01e-115 . . . . 17218 1 59 no PDB 3CYH . "Cyclophilin A Complexed With Dipeptide Ser-Pro" . . . . . 100.00 164 100.00 100.00 2.70e-115 . . . . 17218 1 60 no PDB 3CYS . "Determination Of The Nmr Solution Structure Of The Cyclophilin A- Cyclosporin A Complex" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 61 no PDB 3K0M . "Cryogenic Structure Of Cypa" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 62 no PDB 3K0N . "Room Temperature Structure Of Cypa" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 63 no PDB 3K0O . "Room Temperature Structure Of Cypa Mutant Ser99thr" . . . . . 100.00 165 99.39 100.00 7.80e-115 . . . . 17218 1 64 no PDB 3K0P . "Cryogenic Structure Of Cypa Mutant Ser99thr" . . . . . 100.00 165 99.39 100.00 7.80e-115 . . . . 17218 1 65 no PDB 3K0Q . "Cryogenic Structure Of Cypa Mutant Ser99thr (2)" . . . . . 100.00 165 99.39 100.00 7.80e-115 . . . . 17218 1 66 no PDB 3K0R . "Cryogenic Structure Of Cypa Mutant Arg55lys" . . . . . 100.00 165 99.39 100.00 9.10e-115 . . . . 17218 1 67 no PDB 3ODI . "Crystal Structure Of Cyclophilin A In Complex With Voclosporin E- Isa247" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 68 no PDB 3ODL . "Crystal Structure Of Cyclophilin A In Complex With Voclosporin Z- Isa247" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 69 no PDB 3RDD . "Human Cyclophilin A Complexed With An Inhibitor" . . . . . 100.00 184 100.00 100.00 3.54e-115 . . . . 17218 1 70 no PDB 4CYH . "Cyclophilin A Complexed With Dipeptide His-Pro" . . . . . 100.00 164 100.00 100.00 2.70e-115 . . . . 17218 1 71 no PDB 4DGA . "Trimcyp Cyclophilin Domain From Macaca Mulatta: Hiv-1 Ca(O-Loop) Complex" . . . . . 100.00 165 98.78 99.39 1.11e-113 . . . . 17218 1 72 no PDB 4DGB . "Trimcyp Cyclophilin Domain From Macaca Mulatta: Hiv-2 Ca Cyclophilin- Binding Loop Complex" . . . . . 100.00 165 98.78 99.39 1.11e-113 . . . . 17218 1 73 no PDB 4DGC . "Trimcyp Cyclophilin Domain From Macaca Mulatta: Cyclosporin A Complex" . . . . . 100.00 165 98.78 99.39 1.11e-113 . . . . 17218 1 74 no PDB 4DGD . "Trimcyp Cyclophilin Domain From Macaca Mulatta: H70c Mutant" . . . . . 100.00 165 98.17 98.78 6.27e-112 . . . . 17218 1 75 no PDB 4DGE . "Trimcyp Cyclophilin Domain From Macaca Mulatta: H70c Mutant, Hiv-1 Ca(O-Loop) Complex" . . . . . 100.00 165 98.17 98.78 6.27e-112 . . . . 17218 1 76 no PDB 4IPZ . "Smbz Bound To Cyclophilin A" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 77 no PDB 4N1M . "Structure Of Cyclophilin A In Complex With Glypro" . . . . . 100.00 168 100.00 100.00 1.85e-115 . . . . 17218 1 78 no PDB 4N1N . "Structure Of Cyclophilin A In Complex With Benzamide." . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 79 no PDB 4N1O . "Structure Of Cyclophilin A In Complex With Saccharin." . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 80 no PDB 4N1P . "Structure Of Cyclophilin A In Complex With Picolinamide." . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 81 no PDB 4N1Q . "Structure Of Cyclophilin A In Complex With Cyclohexanecarboxamide." . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 82 no PDB 4N1R . "Structure Of Cyclophilin A In Complex With Benzenesulfonohydrazide." . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 83 no PDB 4N1S . "Structure Of Cyclophilin A In Complex With Benzohydrazide." . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 84 no PDB 4YUG . "Multiconformer Synchrotron Model Of Cypa At 100 K" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 85 no PDB 4YUH . "Multiconformer Synchrotron Model Of Cypa At 150 K" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 86 no PDB 4YUI . "Multiconformer Synchrotron Model Of Cypa At 180 K" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 87 no PDB 4YUJ . "Multiconformer Synchrotron Model Of Cypa At 240 K" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 88 no PDB 4YUK . "Multiconformer Synchrotron Model Of Cypa At 260 K" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 89 no PDB 4YUL . "Multiconformer Synchrotron Model Of Cypa At 280 K" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 90 no PDB 4YUM . "Multiconformer Synchrotron Model Of Cypa At 300 K" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 91 no PDB 4YUN . "Multiconformer Synchrotron Model Of Cypa At 310 K" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 92 no PDB 4YUO . "High-resolution Multiconformer Synchrotron Model Of Cypa At 273 K" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 93 no PDB 4YUP . "Multiconformer Fixed-target X-ray Free Electron (xfel) Model Of Cypa At 273 K" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 94 no PDB 5CYH . "Cyclophilin A Complexed With Dipeptide Gly-Pro" . . . . . 100.00 164 100.00 100.00 2.70e-115 . . . . 17218 1 95 no DBJ BAE01146 . "unnamed protein product [Macaca fascicularis]" . . . . . 64.02 105 99.05 100.00 1.70e-68 . . . . 17218 1 96 no DBJ BAE30323 . "unnamed protein product [Mus musculus]" . . . . . 99.39 164 96.93 97.55 6.64e-111 . . . . 17218 1 97 no DBJ BAE87660 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 98 no DBJ BAF82774 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 99 no DBJ BAF83540 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 165 99.39 100.00 1.03e-114 . . . . 17218 1 100 no EMBL CAA34961 . "unnamed protein product [Cricetulus longicaudatus]" . . . . . 99.39 164 96.93 98.77 1.45e-111 . . . . 17218 1 101 no EMBL CAA37039 . "peptidylprolyl isomerase [Homo sapiens]" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 102 no EMBL CAA68264 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 103 no EMBL CAG32988 . "PPIA [Homo sapiens]" . . . . . 100.00 165 99.39 100.00 8.33e-115 . . . . 17218 1 104 no EMBL CAH91833 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 165 99.39 99.39 1.01e-114 . . . . 17218 1 105 no GB AAB81959 . "cyclophilin A [Papio hamadryas]" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 106 no GB AAB81960 . "cyclophilin A [Chlorocebus aethiops]" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 107 no GB AAB81961 . "cyclophilin A [Macaca mulatta]" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 108 no GB AAF69142 . "cyclophilin I [Bos taurus]" . . . . . 56.71 94 98.92 100.00 4.84e-59 . . . . 17218 1 109 no GB AAF78600 . "cyclophilin A [Canis lupus familiaris]" . . . . . 95.12 156 98.72 100.00 5.16e-108 . . . . 17218 1 110 no PIR CSHYAC . "peptidylprolyl isomerase (EC 5.2.1.8) A - Chinese hamster" . . . . . 99.39 164 96.93 98.77 1.45e-111 . . . . 17218 1 111 no PRF 1503232A . "peptidyl-Pro cis trans isomerase" . . . . . 99.39 164 98.77 100.00 9.95e-114 . . . . 17218 1 112 no REF NP_001009370 . "peptidyl-prolyl cis-trans isomerase A [Felis catus]" . . . . . 99.39 164 96.93 98.77 1.42e-111 . . . . 17218 1 113 no REF NP_001027981 . "peptidyl-prolyl cis-trans isomerase A [Macaca mulatta]" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 114 no REF NP_001126060 . "peptidyl-prolyl cis-trans isomerase A [Pongo abelii]" . . . . . 100.00 165 99.39 99.39 1.01e-114 . . . . 17218 1 115 no REF NP_001270275 . "uncharacterized protein LOC101866023 [Macaca fascicularis]" . . . . . 64.02 105 99.05 100.00 1.70e-68 . . . . 17218 1 116 no REF NP_001271703 . "uncharacterized protein LOC101925040 [Macaca fascicularis]" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 117 no SP P14851 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase A; Short=PPIase A; AltName: Full=Cyclophilin A; AltName: Full=Cyclosporin A-b" . . . . . 99.39 164 96.93 98.77 1.45e-111 . . . . 17218 1 118 no SP P62935 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase A; Short=PPIase A; AltName: Full=Cyclophilin A; AltName: Full=Cyclosporin A-b" . . . . . 99.39 164 98.77 100.00 9.95e-114 . . . . 17218 1 119 no SP P62936 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase A; Short=PPIase A; AltName: Full=Cyclophilin A; AltName: Full=Cyclosporin A-b" . . . . . 99.39 164 98.77 100.00 9.95e-114 . . . . 17218 1 120 no SP P62937 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase A; Short=PPIase A; AltName: Full=Cyclophilin A; AltName: Full=Cyclosporin A-b" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 121 no SP P62938 . "RecName: Full=Peptidyl-prolyl cis-trans isomerase A; Short=PPIase A; AltName: Full=Cyclophilin A; AltName: Full=Cyclosporin A-b" . . . . . 100.00 165 100.00 100.00 2.67e-115 . . . . 17218 1 122 no TPG DAA25853 . "TPA: TRIM5/cyclophilin A fusion protein-like [Bos taurus]" . . . . . 99.39 164 97.55 98.77 2.88e-112 . . . . 17218 1 123 no TPG DAA25854 . "TPA: TRIM5/cyclophilin A fusion protein-like [Bos taurus]" . . . . . 99.39 164 97.55 98.77 2.88e-112 . . . . 17218 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . VAL . 17218 1 2 . ASN . 17218 1 3 . PRO . 17218 1 4 . THR . 17218 1 5 . VAL . 17218 1 6 . PHE . 17218 1 7 . PHE . 17218 1 8 . ASP . 17218 1 9 . ILE . 17218 1 10 . ALA . 17218 1 11 . VAL . 17218 1 12 . ASP . 17218 1 13 . GLY . 17218 1 14 . GLU . 17218 1 15 . PRO . 17218 1 16 . LEU . 17218 1 17 . GLY . 17218 1 18 . ARG . 17218 1 19 . VAL . 17218 1 20 . SER . 17218 1 21 . PHE . 17218 1 22 . GLU . 17218 1 23 . LEU . 17218 1 24 . PHE . 17218 1 25 . ALA . 17218 1 26 . ASP . 17218 1 27 . LYS . 17218 1 28 . VAL . 17218 1 29 . PRO . 17218 1 30 . LYS . 17218 1 31 . THR . 17218 1 32 . ALA . 17218 1 33 . GLU . 17218 1 34 . ASN . 17218 1 35 . PHE . 17218 1 36 . ARG . 17218 1 37 . ALA . 17218 1 38 . LEU . 17218 1 39 . SER . 17218 1 40 . THR . 17218 1 41 . GLY . 17218 1 42 . GLU . 17218 1 43 . LYS . 17218 1 44 . GLY . 17218 1 45 . PHE . 17218 1 46 . GLY . 17218 1 47 . TYR . 17218 1 48 . LYS . 17218 1 49 . GLY . 17218 1 50 . SER . 17218 1 51 . CYS . 17218 1 52 . PHE . 17218 1 53 . HIS . 17218 1 54 . ARG . 17218 1 55 . ILE . 17218 1 56 . ILE . 17218 1 57 . PRO . 17218 1 58 . GLY . 17218 1 59 . PHE . 17218 1 60 . MET . 17218 1 61 . CYS . 17218 1 62 . GLN . 17218 1 63 . GLY . 17218 1 64 . GLY . 17218 1 65 . ASP . 17218 1 66 . PHE . 17218 1 67 . THR . 17218 1 68 . ARG . 17218 1 69 . HIS . 17218 1 70 . ASN . 17218 1 71 . GLY . 17218 1 72 . THR . 17218 1 73 . GLY . 17218 1 74 . GLY . 17218 1 75 . LYS . 17218 1 76 . SER . 17218 1 77 . ILE . 17218 1 78 . TYR . 17218 1 79 . GLY . 17218 1 80 . GLU . 17218 1 81 . LYS . 17218 1 82 . PHE . 17218 1 83 . GLU . 17218 1 84 . ASP . 17218 1 85 . GLU . 17218 1 86 . ASN . 17218 1 87 . PHE . 17218 1 88 . ILE . 17218 1 89 . LEU . 17218 1 90 . LYS . 17218 1 91 . HIS . 17218 1 92 . THR . 17218 1 93 . GLY . 17218 1 94 . PRO . 17218 1 95 . GLY . 17218 1 96 . ILE . 17218 1 97 . LEU . 17218 1 98 . SER . 17218 1 99 . MET . 17218 1 100 . ALA . 17218 1 101 . ASN . 17218 1 102 . ALA . 17218 1 103 . GLY . 17218 1 104 . PRO . 17218 1 105 . ASN . 17218 1 106 . THR . 17218 1 107 . ASN . 17218 1 108 . GLY . 17218 1 109 . SER . 17218 1 110 . GLN . 17218 1 111 . PHE . 17218 1 112 . PHE . 17218 1 113 . ILE . 17218 1 114 . CYS . 17218 1 115 . THR . 17218 1 116 . ALA . 17218 1 117 . LYS . 17218 1 118 . THR . 17218 1 119 . GLU . 17218 1 120 . TRP . 17218 1 121 . LEU . 17218 1 122 . ASP . 17218 1 123 . GLY . 17218 1 124 . LYS . 17218 1 125 . HIS . 17218 1 126 . VAL . 17218 1 127 . VAL . 17218 1 128 . PHE . 17218 1 129 . GLY . 17218 1 130 . LYS . 17218 1 131 . VAL . 17218 1 132 . LYS . 17218 1 133 . GLU . 17218 1 134 . GLY . 17218 1 135 . MET . 17218 1 136 . ASN . 17218 1 137 . ILE . 17218 1 138 . VAL . 17218 1 139 . GLU . 17218 1 140 . ALA . 17218 1 141 . MET . 17218 1 142 . GLU . 17218 1 143 . ARG . 17218 1 144 . PHE . 17218 1 145 . GLY . 17218 1 146 . SER . 17218 1 147 . ARG . 17218 1 148 . ASN . 17218 1 149 . GLY . 17218 1 150 . LYS . 17218 1 151 . THR . 17218 1 152 . SER . 17218 1 153 . LYS . 17218 1 154 . LYS . 17218 1 155 . ILE . 17218 1 156 . THR . 17218 1 157 . ILE . 17218 1 158 . ALA . 17218 1 159 . ASP . 17218 1 160 . CYS . 17218 1 161 . GLY . 17218 1 162 . GLN . 17218 1 163 . LEU . 17218 1 164 . GLU . 17218 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . VAL 1 1 17218 1 . ASN 2 2 17218 1 . PRO 3 3 17218 1 . THR 4 4 17218 1 . VAL 5 5 17218 1 . PHE 6 6 17218 1 . PHE 7 7 17218 1 . ASP 8 8 17218 1 . ILE 9 9 17218 1 . ALA 10 10 17218 1 . VAL 11 11 17218 1 . ASP 12 12 17218 1 . GLY 13 13 17218 1 . GLU 14 14 17218 1 . PRO 15 15 17218 1 . LEU 16 16 17218 1 . GLY 17 17 17218 1 . ARG 18 18 17218 1 . VAL 19 19 17218 1 . SER 20 20 17218 1 . PHE 21 21 17218 1 . GLU 22 22 17218 1 . LEU 23 23 17218 1 . PHE 24 24 17218 1 . ALA 25 25 17218 1 . ASP 26 26 17218 1 . LYS 27 27 17218 1 . VAL 28 28 17218 1 . PRO 29 29 17218 1 . LYS 30 30 17218 1 . THR 31 31 17218 1 . ALA 32 32 17218 1 . GLU 33 33 17218 1 . ASN 34 34 17218 1 . PHE 35 35 17218 1 . ARG 36 36 17218 1 . ALA 37 37 17218 1 . LEU 38 38 17218 1 . SER 39 39 17218 1 . THR 40 40 17218 1 . GLY 41 41 17218 1 . GLU 42 42 17218 1 . LYS 43 43 17218 1 . GLY 44 44 17218 1 . PHE 45 45 17218 1 . GLY 46 46 17218 1 . TYR 47 47 17218 1 . LYS 48 48 17218 1 . GLY 49 49 17218 1 . SER 50 50 17218 1 . CYS 51 51 17218 1 . PHE 52 52 17218 1 . HIS 53 53 17218 1 . ARG 54 54 17218 1 . ILE 55 55 17218 1 . ILE 56 56 17218 1 . PRO 57 57 17218 1 . GLY 58 58 17218 1 . PHE 59 59 17218 1 . MET 60 60 17218 1 . CYS 61 61 17218 1 . GLN 62 62 17218 1 . GLY 63 63 17218 1 . GLY 64 64 17218 1 . ASP 65 65 17218 1 . PHE 66 66 17218 1 . THR 67 67 17218 1 . ARG 68 68 17218 1 . HIS 69 69 17218 1 . ASN 70 70 17218 1 . GLY 71 71 17218 1 . THR 72 72 17218 1 . GLY 73 73 17218 1 . GLY 74 74 17218 1 . LYS 75 75 17218 1 . SER 76 76 17218 1 . ILE 77 77 17218 1 . TYR 78 78 17218 1 . GLY 79 79 17218 1 . GLU 80 80 17218 1 . LYS 81 81 17218 1 . PHE 82 82 17218 1 . GLU 83 83 17218 1 . ASP 84 84 17218 1 . GLU 85 85 17218 1 . ASN 86 86 17218 1 . PHE 87 87 17218 1 . ILE 88 88 17218 1 . LEU 89 89 17218 1 . LYS 90 90 17218 1 . HIS 91 91 17218 1 . THR 92 92 17218 1 . GLY 93 93 17218 1 . PRO 94 94 17218 1 . GLY 95 95 17218 1 . ILE 96 96 17218 1 . LEU 97 97 17218 1 . SER 98 98 17218 1 . MET 99 99 17218 1 . ALA 100 100 17218 1 . ASN 101 101 17218 1 . ALA 102 102 17218 1 . GLY 103 103 17218 1 . PRO 104 104 17218 1 . ASN 105 105 17218 1 . THR 106 106 17218 1 . ASN 107 107 17218 1 . GLY 108 108 17218 1 . SER 109 109 17218 1 . GLN 110 110 17218 1 . PHE 111 111 17218 1 . PHE 112 112 17218 1 . ILE 113 113 17218 1 . CYS 114 114 17218 1 . THR 115 115 17218 1 . ALA 116 116 17218 1 . LYS 117 117 17218 1 . THR 118 118 17218 1 . GLU 119 119 17218 1 . TRP 120 120 17218 1 . LEU 121 121 17218 1 . ASP 122 122 17218 1 . GLY 123 123 17218 1 . LYS 124 124 17218 1 . HIS 125 125 17218 1 . VAL 126 126 17218 1 . VAL 127 127 17218 1 . PHE 128 128 17218 1 . GLY 129 129 17218 1 . LYS 130 130 17218 1 . VAL 131 131 17218 1 . LYS 132 132 17218 1 . GLU 133 133 17218 1 . GLY 134 134 17218 1 . MET 135 135 17218 1 . ASN 136 136 17218 1 . ILE 137 137 17218 1 . VAL 138 138 17218 1 . GLU 139 139 17218 1 . ALA 140 140 17218 1 . MET 141 141 17218 1 . GLU 142 142 17218 1 . ARG 143 143 17218 1 . PHE 144 144 17218 1 . GLY 145 145 17218 1 . SER 146 146 17218 1 . ARG 147 147 17218 1 . ASN 148 148 17218 1 . GLY 149 149 17218 1 . LYS 150 150 17218 1 . THR 151 151 17218 1 . SER 152 152 17218 1 . LYS 153 153 17218 1 . LYS 154 154 17218 1 . ILE 155 155 17218 1 . THR 156 156 17218 1 . ILE 157 157 17218 1 . ALA 158 158 17218 1 . ASP 159 159 17218 1 . CYS 160 160 17218 1 . GLY 161 161 17218 1 . GLN 162 162 17218 1 . LEU 163 163 17218 1 . GLU 164 164 17218 1 stop_ save_ save_peptide _Entity.Sf_category entity _Entity.Sf_framecode peptide _Entity.Entry_ID 17218 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name peptide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XAFPFX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'the first X is SIN and the other is NIT' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 6 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SIN . 17218 2 2 . ALA . 17218 2 3 . PHE . 17218 2 4 . PRO . 17218 2 5 . PHE . 17218 2 6 . NIT . 17218 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SIN 1 1 17218 2 . ALA 2 2 17218 2 . PHE 3 3 17218 2 . PRO 4 4 17218 2 . PHE 5 5 17218 2 . NIT 6 6 17218 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17218 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $CypA . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17218 1 2 2 $peptide . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17218 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 17218 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $CypA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . ns . . . . . . 17218 1 2 2 $peptide . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17218 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SIN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SIN _Chem_comp.Entry_ID 17218 _Chem_comp.ID SIN _Chem_comp.Provenance . _Chem_comp.Name 'SUCCINIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code SIN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code SIN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H6 O4' _Chem_comp.Formula_weight 118.088 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3BIF _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Dec 5 14:08:13 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 17218 SIN C(CC(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17218 SIN InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8) InChI InChI 1.03 17218 SIN KDYFGRWQOYBRFD-UHFFFAOYSA-N InChIKey InChI 1.03 17218 SIN O=C(O)CCC(=O)O SMILES ACDLabs 12.01 17218 SIN OC(=O)CCC(O)=O SMILES CACTVS 3.370 17218 SIN OC(=O)CCC(O)=O SMILES_CANONICAL CACTVS 3.370 17218 SIN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'butanedioic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 17218 SIN 'butanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17218 SIN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . N 0 . . . . no no . . . . -28.983 . -83.437 . 58.414 . 1.903 -0.044 0.002 1 . 17218 SIN O1 . O1 . . O . . N 0 . . . . no no . . . . -30.100 . -83.363 . 58.885 . 2.038 -1.245 0.001 2 . 17218 SIN O2 . O2 . . O . . N 0 . . . . no yes . . . . -28.833 . -83.518 . 57.206 . 2.984 0.753 -0.002 3 . 17218 SIN C2 . C2 . . C . . N 0 . . . . no no . . . . -27.760 . -83.413 . 59.351 . 0.522 0.559 0.002 4 . 17218 SIN C3 . C3 . . C . . N 0 . . . . no no . . . . -26.685 . -84.391 . 58.850 . -0.522 -0.559 0.000 5 . 17218 SIN C4 . C4 . . C . . N 0 . . . . no no . . . . -25.455 . -84.308 . 59.773 . -1.903 0.044 -0.000 6 . 17218 SIN O3 . O3 . . O . . N 0 . . . . no no . . . . -24.380 . -84.789 . 59.414 . -2.038 1.245 0.001 7 . 17218 SIN O4 . O4 . . O . . N 0 . . . . no yes . . . . -25.550 . -83.764 . 60.861 . -2.984 -0.753 -0.002 8 . 17218 SIN HO2 . HO2 . . H . . N 0 . . . . no yes . . . . -29.682 . -83.510 . 56.780 . 3.848 0.320 -0.006 9 . 17218 SIN H21 . H21 . . H . . N 0 . . . . no no . . . . -27.341 . -82.396 . 59.373 . 0.394 1.174 0.892 10 . 17218 SIN H22 . H22 . . H . . N 0 . . . . no no . . . . -28.074 . -83.708 . 60.363 . 0.396 1.176 -0.888 11 . 17218 SIN H31 . H31 . . H . . N 0 . . . . no no . . . . -27.085 . -85.416 . 58.861 . -0.394 -1.174 -0.890 12 . 17218 SIN H32 . H32 . . H . . N 0 . . . . no no . . . . -26.394 . -84.124 . 57.823 . -0.396 -1.176 0.890 13 . 17218 SIN HO4 . HO4 . . H . . N 0 . . . . no yes . . . . -24.711 . -83.795 . 61.306 . -3.848 -0.320 -0.002 14 . 17218 SIN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 17218 SIN 2 . SING C1 O2 no N 2 . 17218 SIN 3 . SING C1 C2 no N 3 . 17218 SIN 4 . SING O2 HO2 no N 4 . 17218 SIN 5 . SING C2 C3 no N 5 . 17218 SIN 6 . SING C2 H21 no N 6 . 17218 SIN 7 . SING C2 H22 no N 7 . 17218 SIN 8 . SING C3 C4 no N 8 . 17218 SIN 9 . SING C3 H31 no N 9 . 17218 SIN 10 . SING C3 H32 no N 10 . 17218 SIN 11 . DOUB C4 O3 no N 11 . 17218 SIN 12 . SING C4 O4 no N 12 . 17218 SIN 13 . SING O4 HO4 no N 13 . 17218 SIN stop_ save_ save_chem_comp_NIT _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NIT _Chem_comp.Entry_ID 17218 _Chem_comp.ID NIT _Chem_comp.Provenance . _Chem_comp.Name 4-NITROANILINE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NIT _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code NIT _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PARANITROANILINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H6 N2 O2' _Chem_comp.Formula_weight 138.124 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1PIP _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Dec 5 14:08:59 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(ccc1N)[N+](=O)[O-] SMILES 'OpenEye OEToolkits' 1.7.0 17218 NIT c1cc(ccc1N)[N+](=O)[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 17218 NIT InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2 InChI InChI 1.03 17218 NIT Nc1ccc(cc1)[N+]([O-])=O SMILES CACTVS 3.370 17218 NIT Nc1ccc(cc1)[N+]([O-])=O SMILES_CANONICAL CACTVS 3.370 17218 NIT O=[N+]([O-])c1ccc(N)cc1 SMILES ACDLabs 12.01 17218 NIT TYMLOMAKGOJONV-UHFFFAOYSA-N InChIKey InChI 1.03 17218 NIT stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-nitroaniline 'SYSTEMATIC NAME' ACDLabs 12.01 17218 NIT 4-nitroaniline 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 17218 NIT stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 . N1 . . N . . N 0 . . . . no no . . . . 55.910 . 44.351 . 19.845 . 3.547 -0.000 0.001 1 . 17218 NIT C1 . C1 . . C . . N 0 . . . . yes no . . . . 57.190 . 44.422 . 19.476 . 2.150 -0.000 0.001 2 . 17218 NIT C2 . C2 . . C . . N 0 . . . . yes no . . . . 57.695 . 45.498 . 18.731 . 1.454 1.202 -0.000 3 . 17218 NIT C3 . C3 . . C . . N 0 . . . . yes no . . . . 59.043 . 45.579 . 18.350 . 0.073 1.199 -0.000 4 . 17218 NIT C4 . C4 . . C . . N 0 . . . . yes no . . . . 59.979 . 44.575 . 18.651 . -0.617 0.000 0.001 5 . 17218 NIT N4 . N4 . . N . . N 1 . . . . no no . . . . 61.259 . 44.669 . 18.296 . -2.097 -0.000 0.000 6 . 17218 NIT ON1 . ON1 . . O . . N -1 . . . . no no . . . . 61.671 . 45.754 . 17.641 . -2.706 1.055 -0.001 7 . 17218 NIT ON2 . ON2 . . O . . N 0 . . . . no no . . . . 62.092 . 43.678 . 18.607 . -2.706 -1.055 0.001 8 . 17218 NIT C5 . C5 . . C . . N 0 . . . . yes no . . . . 59.468 . 43.458 . 19.334 . 0.073 -1.199 0.002 9 . 17218 NIT C6 . C6 . . C . . N 0 . . . . yes no . . . . 58.120 . 43.390 . 19.723 . 1.454 -1.202 -0.004 10 . 17218 NIT HN11 . HN11 . . H . . N 0 . . . . no no . . . . 55.759 . 43.510 . 20.365 . 4.032 0.840 0.000 11 . 17218 NIT HN12 . HN12 . . H . . N 0 . . . . no yes . . . . 55.683 . 45.141 . 20.415 . 4.032 -0.840 0.006 12 . 17218 NIT H2 . H2 . . H . . N 0 . . . . no no . . . . 57.023 . 46.292 . 18.441 . 1.992 2.138 -0.001 13 . 17218 NIT H3 . H3 . . H . . N 0 . . . . no no . . . . 59.375 . 46.449 . 17.803 . -0.469 2.133 -0.001 14 . 17218 NIT H5 . H5 . . H . . N 0 . . . . no no . . . . 60.126 . 42.634 . 19.565 . -0.469 -2.133 0.003 15 . 17218 NIT H6 . H6 . . H . . N 0 . . . . no no . . . . 57.778 . 42.504 . 20.237 . 1.992 -2.138 -0.008 16 . 17218 NIT stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C1 no N 1 . 17218 NIT 2 . SING N1 HN11 no N 2 . 17218 NIT 3 . SING N1 HN12 no N 3 . 17218 NIT 4 . DOUB C1 C2 yes N 4 . 17218 NIT 5 . SING C1 C6 yes N 5 . 17218 NIT 6 . SING C2 C3 yes N 6 . 17218 NIT 7 . SING C2 H2 no N 7 . 17218 NIT 8 . DOUB C3 C4 yes N 8 . 17218 NIT 9 . SING C3 H3 no N 9 . 17218 NIT 10 . SING C4 N4 no N 10 . 17218 NIT 11 . SING C4 C5 yes N 11 . 17218 NIT 12 . SING N4 ON1 no N 12 . 17218 NIT 13 . DOUB N4 ON2 no N 13 . 17218 NIT 14 . DOUB C5 C6 yes N 14 . 17218 NIT 15 . SING C5 H5 no N 15 . 17218 NIT 16 . SING C6 H6 no N 16 . 17218 NIT stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17218 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'peptide was titrated into solution' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CypA 'natural abundance' . . 1 $CypA . . 0.43 . . mM . . . . 17218 1 2 'sodium phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 17218 1 3 DTT 'natural abundance' . . . . . . 3 . . mM . . . . 17218 1 4 peptide 'natural abundance' . . 2 $peptide . . . 0.04 2.6 mM . . . . 17218 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17218 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17218 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 17218 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 17218 1 pressure ambient . atm 17218 1 temperature 298 274 K 17218 1 stop_ save_ ############################ # Computer software used # ############################ save_Mathematica _Software.Sf_category software _Software.Sf_framecode Mathematica _Software.Entry_ID 17218 _Software.ID 1 _Software.Name Mathematica _Software.Version 4.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wolfram Research, Champaign, IL' . . 17218 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17218 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17218 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17218 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 17218 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 17218 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17218 1 stop_ save_ save_Chemical_rate_list _Chemical_rate_list.Sf_category chemical_rates _Chemical_rate_list.Sf_framecode Chemical_rate_list _Chemical_rate_list.Entry_ID 17218 _Chemical_rate_list.ID 1 _Chemical_rate_list.Sample_condition_list_ID 1 _Chemical_rate_list.Sample_condition_list_label $sample_conditions_1 _Chemical_rate_list.Details . _Chemical_rate_list.Text_data_format . _Chemical_rate_list.Text_data . loop_ _Chemical_rate_experiment.Experiment_ID _Chemical_rate_experiment.Experiment_name _Chemical_rate_experiment.Sample_ID _Chemical_rate_experiment.Sample_label _Chemical_rate_experiment.Sample_state _Chemical_rate_experiment.Entry_ID _Chemical_rate_experiment.Chemical_rate_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 17218 1 stop_ loop_ _Chemical_rate_software.Software_ID _Chemical_rate_software.Software_label _Chemical_rate_software.Method_ID _Chemical_rate_software.Method_label _Chemical_rate_software.Entry_ID _Chemical_rate_software.Chemical_rate_list_ID 1 $Mathematica . . 17218 1 stop_ loop_ _Chemical_rate.ID _Chemical_rate.Assembly_ID _Chemical_rate.Assembly_atom_ID _Chemical_rate.Entity_assembly_ID _Chemical_rate.Entity_ID _Chemical_rate.Comp_index_ID _Chemical_rate.Seq_ID _Chemical_rate.Comp_ID _Chemical_rate.Atom_ID _Chemical_rate.Atom_type _Chemical_rate.Atom_isotope_number _Chemical_rate.Val_type _Chemical_rate.Val _Chemical_rate.Val_min _Chemical_rate.Val_max _Chemical_rate.Val_err _Chemical_rate.Val_units _Chemical_rate.Resonance_ID _Chemical_rate.Auth_entity_assembly_ID _Chemical_rate.Auth_seq_ID _Chemical_rate.Auth_comp_ID _Chemical_rate.Auth_atom_ID _Chemical_rate.Entry_ID _Chemical_rate.Chemical_rate_list_ID 1 1 . 1 1 55 55 ARG . . . kofftrans 13000 . . . s-1 . . . . . 17218 1 2 1 . 1 1 55 55 ARG . . . koffcis 10000 . . . s-1 . . . . . 17218 1 3 1 . 1 1 55 55 ARG . . . kcatct 9000 . . . s-1 . . . . . 17218 1 4 1 . 1 1 55 55 ARG . . . kcatct 5100 . . . s-1 . . . . . 17218 1 5 1 . 1 1 . . . . . . kex . 0.0001 0.01 . s-1 . . . . . 17218 1 6 1 . 1 1 . . . . . . koff . 10700 14800 . s-1 . . . . . 17218 1 7 1 . 1 1 82 82 LYS . . . koff 11100 . . . s-1 . . . . . 17218 1 stop_ save_ save_binding_data _Binding_value_list.Sf_category binding_data _Binding_value_list.Sf_framecode binding_data _Binding_value_list.Entry_ID 17218 _Binding_value_list.ID 1 _Binding_value_list.Sample_condition_list_ID 1 _Binding_value_list.Sample_condition_list_label $sample_conditions_1 _Binding_value_list.Details . _Binding_value_list.Text_data_format . _Binding_value_list.Text_data . loop_ _Binding_experiment.Experiment_ID _Binding_experiment.Experiment_name _Binding_experiment.Sample_ID _Binding_experiment.Sample_label _Binding_experiment.Sample_state _Binding_experiment.Entry_ID _Binding_experiment.Binding_value_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 17218 1 stop_ loop_ _Binding_software.Software_ID _Binding_software.Software_label _Binding_software.Method_ID _Binding_software.Method_label _Binding_software.Entry_ID _Binding_software.Binding_value_list_ID 1 $Mathematica . . 17218 1 stop_ loop_ _Binding_result.ID _Binding_result.Experiment_ID _Binding_result.Assembly_ID _Binding_result.Atm_obs_assembly_atom_ID _Binding_result.Atm_obs_entity_assembly_ID _Binding_result.Atm_obs_entity_ID _Binding_result.Atm_obs_comp_index_ID _Binding_result.Atm_obs_seq_ID _Binding_result.Atm_obs_comp_ID _Binding_result.Atm_obs_atom_ID _Binding_result.Atm_obs_atom_type _Binding_result.Atm_obs_atom_isotope_number _Binding_result.Resonance_ID _Binding_result.Atm_obs_auth_entity_assembly_ID _Binding_result.Atm_obs_auth_seq_ID _Binding_result.Atm_obs_auth_comp_ID _Binding_result.Atm_obs_auth_atom_ID _Binding_result.Expt_observed_param _Binding_result.Val_type _Binding_result.Val _Binding_result.Val_err _Binding_result.Val_units _Binding_result.Entry_ID _Binding_result.Binding_value_list_ID 1 . 1 . 1 1 82 . LYS . . . . . . . . 'chemical shifts' Kd 1.18 . uM 17218 1 2 . 1 . 1 1 55 . ARG . . . . . . . . 'chemical shifts' Kd 1.19 . uM 17218 1 3 . 1 . 1 1 98 . LEU . . . . . . . . 'chemical shifts' Kdmin 0.95 . uM 17218 1 4 . 1 . 1 1 102 . ASN . . . . . . . . 'chemical shifts' Kdmin 0.95 . uM 17218 1 5 . 1 . 1 1 103 . ALA . . . . . . . . 'chemical shifts' Kdmin 0.95 . uM 17218 1 6 . 1 . 1 1 98 . LEU . . . . . . . . 'chemical shifts' Kdmax 1.20 . uM 17218 1 7 . 1 . 1 1 102 . ASN . . . . . . . . 'chemical shifts' Kdmax 1.20 . uM 17218 1 8 . 1 . 1 1 103 . ALA . . . . . . . . 'chemical shifts' Kdmax 1.20 . uM 17218 1 stop_ loop_ _Binding_partners.Binding_result_ID _Binding_partners.Assembly_ID _Binding_partners.Entity_assembly_ID _Binding_partners.Entity_assembly_name _Binding_partners.Entity_ID _Binding_partners.Entity_label _Binding_partners.Entry_ID _Binding_partners.Binding_value_list_ID 1 1 1 CypA 1 $CypA 17218 1 1 1 2 peptide 2 $peptide 17218 1 2 1 1 CypA 1 $CypA 17218 1 2 1 2 peptide 2 $peptide 17218 1 3 1 1 CypA 1 $CypA 17218 1 3 1 2 peptide 2 $peptide 17218 1 4 1 1 CypA 1 $CypA 17218 1 4 1 2 peptide 2 $peptide 17218 1 5 1 1 CypA 1 $CypA 17218 1 5 1 2 peptide 2 $peptide 17218 1 6 1 1 CypA 1 $CypA 17218 1 6 1 2 peptide 2 $peptide 17218 1 7 1 1 CypA 1 $CypA 17218 1 7 1 2 peptide 2 $peptide 17218 1 8 1 1 CypA 1 $CypA 17218 1 8 1 2 peptide 2 $peptide 17218 1 stop_ save_