data_414 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 414 _Entry.Title ; The Influence of a Single Salt Bridge on Static and Dynamic Features of the Globular Solution Conformation of the Basic Pancreatic Trypsin Inhibitor 1H and 13C Nuclear-Magnetic-Resonance Studies of the Native and the Transaminated Inhibitor ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Larry Brown . R. . 414 2 A. 'De Marco' . . . 414 3 Rene Richarz . . . 414 4 Gerhard Wagner . . . 414 5 Kurt Wuthrich . . . 414 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 414 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 4 414 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 5 . . 2010-06-11 . revision BMRB 'Complete natural source information' 414 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 414 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 414 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 414 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 414 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 414 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Brown, Larry R., De Marco, A., Richarz, Rene, Wagner, Gerhard, Wuthrich, Kurt, "The Influence of a Single Salt Bridge on Static and Dynamic Features of the Globular Solution Conformation of the Basic Pancreatic Trypsin Inhibitor 1H and 13C Nuclear-Magnetic-Resonance Studies of the Native and the Transaminated Inhibitor," Eur. J. Biochem. 88, 87-95 (1978). ; _Citation.Title ; The Influence of a Single Salt Bridge on Static and Dynamic Features of the Globular Solution Conformation of the Basic Pancreatic Trypsin Inhibitor 1H and 13C Nuclear-Magnetic-Resonance Studies of the Native and the Transaminated Inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 88 _Citation.Journal_issue . _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 87 _Citation.Page_last 95 _Citation.Year 1978 _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 Larry Brown . R. . 414 1 2 A. 'De Marco' . . . 414 1 3 Rene Richarz . . . 414 1 4 Gerhard Wagner . . . 414 1 5 Kurt Wuthrich . . . 414 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_basic_pancreatic_trypsin_inhibitor _Assembly.Sf_category assembly _Assembly.Sf_framecode system_basic_pancreatic_trypsin_inhibitor _Assembly.Entry_ID 414 _Assembly.ID 1 _Assembly.Name 'basic pancreatic trypsin inhibitor' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _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 'basic pancreatic trypsin inhibitor' 1 $basic_pancreatic_trypsin_inhibitor . . . . . . . . . 414 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'basic pancreatic trypsin inhibitor' system 414 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_basic_pancreatic_trypsin_inhibitor _Entity.Sf_category entity _Entity.Sf_framecode basic_pancreatic_trypsin_inhibitor _Entity.Entry_ID 414 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'basic pancreatic trypsin inhibitor' _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 ; RPDFCLEPPYTGPCKARIIR YFYNAKAGLCQTFVYGGCRA KRNNFKSAEDCMRTCGGA ; _Entity.Polymer_seq_one_letter_code ; RPDFCLEPPYTGPCKARIIR YFYNAKAGLCQTFVYGGCRA KRNNFKSAEDCMRTCGGA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 2015-11-24 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 1039 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 2 no BMRB 1156 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 3 no BMRB 1179 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 4 no BMRB 236 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 5 no BMRB 237 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 6 no BMRB 262 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 7 no BMRB 263 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 8 no BMRB 264 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 9 no BMRB 338 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 10 no BMRB 411 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 11 no BMRB 412 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 12 no BMRB 413 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 13 no BMRB 415 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 14 no BMRB 416 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 15 no BMRB 419 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 16 no BMRB 45 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 17 no BMRB 46 . "basic pancreatic trypsin inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 18 no PDB 1B0C . "Evidence Of A Common Decamer In Three Crystal Structures Of Bpti, Crystallized From Thiocyanate, Chloride Or Sulfate" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 19 no PDB 1BHC . "Bovine Pancreatic Trypsin Inhibitor Crystallized From Thiocyanate" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 20 no PDB 1BPI . "The Structure Of Bovine Pancreatic Trypsin Inhibitor At 125k: Definition Of Carboxyl-Terminal Residues Glycine-57 And Alanine-5" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 21 no PDB 1BPT . "Crevice-Forming Mutants Of Bpti: Crystal Structures Of F22a, Y23a, N43g, And F45a" . . . . . 100.00 58 98.28 98.28 1.43e-32 . . . . 414 1 22 no PDB 1BTH . "Structure Of Thrombin Complexed With Bovine Pancreatic Trypsin Inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 23 no PDB 1BTI . "Crevice-Forming Mutants In The Rigid Core Of Bovine Pancreatic Trypsin Inhibitor: Crystal Structures Of F22a, Y23a, N43g, And F" . . . . . 100.00 58 98.28 98.28 1.45e-32 . . . . 414 1 24 no PDB 1BZ5 . "Evidence Of A Common Decamer In Three Crystal Structures Of Bpti, Crystallize From Thiocyanate, Chloride Or Sulfate" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 25 no PDB 1BZX . "The Crystal Structure Of Anionic Salmon Trypsin In Complex With Bovine Pancreatic Trypsin Inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 26 no PDB 1CBW . "Bovine Chymotrypsin Complexed To Bpti" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 27 no PDB 1CO7 . "R117h Mutant Rat Anionic Trypsin Complexed With Bovine Pancreatic Trypsin Inhibitor (Bpti)" . . . . . 100.00 99 100.00 100.00 2.25e-34 . . . . 414 1 28 no PDB 1D0D . "Crystal Structure Of Tick Anticoagulant Protein Complexed With Bovine Pancreatic Trypsin Inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 29 no PDB 1EAW . "Crystal Structure Of The Mtsp1 (matriptase)-bpti (aprotinin) Complex" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 30 no PDB 1F5R . "Rat Trypsinogen Mutant Complexed With Bovine Pancreatic Trypsin Inhibitor" . . . . . 100.00 65 100.00 100.00 1.34e-33 . . . . 414 1 31 no PDB 1F7Z . "Rat Trypsinogen K15a Complexed With Bovine Pancreatic Trypsin Inhibitor" . . . . . 100.00 65 100.00 100.00 1.34e-33 . . . . 414 1 32 no PDB 1FAN . "Crevice-Forming Mutants In The Rigid Core Of Bovine Pancreatic Trypsin Inhibitor: Crystal Structures Of F22a, Y23a, N43g, And F" . . . . . 100.00 58 98.28 98.28 1.45e-32 . . . . 414 1 33 no PDB 1FY8 . "Crystal Structure Of The Deltaile16val17 Rat Anionic Trypsinogen-Bpti Complex" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 34 no PDB 1JV8 . "Nmr Structure Of Bpti Mutant G37a" . . . . . 100.00 58 98.28 98.28 5.64e-33 . . . . 414 1 35 no PDB 1JV9 . "Nmr Structure Of Bpti Mutant G37a" . . . . . 100.00 58 98.28 98.28 5.64e-33 . . . . 414 1 36 no PDB 1MTN . "Bovine Alpha-Chymotrypsin:bpti Crystallization" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 37 no PDB 1NAG . "Crevice-forming Mutants In The Rigid Core Of Bovine Pancreatic Trypsin Inhibitor: Crystal Structures Of F22a, Y23a, N43g, And F" . . . . . 100.00 58 98.28 98.28 1.13e-32 . . . . 414 1 38 no PDB 1OA5 . "The Solution Structure Of Bovine Pancreatic Trypsin Inhibitor At High Pressure" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 39 no PDB 1OA6 . "The Solution Structure Of Bovine Pancreatic Trypsin Inhibitor At High Pressure" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 40 no PDB 1PIT . "Determination Of A High-Quality Nuclear Magnetic Resonance Solution Structure Of The Bovine Pancreatic Trypsin Inhibitor And Co" . . . . . 98.28 58 100.00 100.00 6.78e-33 . . . . 414 1 41 no PDB 1TPA . "The Geometry Of The Reactive Site And Of The Peptide Groups In Trypsin, Trypsinogen And Its Complexes With Inhibitors" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 42 no PDB 1UUA . "Solution Structure Of A Truncated Bovine Pancreatic Trypsin Inhibitor, 3-58 Bpti" . . . . . 96.55 56 100.00 100.00 5.26e-32 . . . . 414 1 43 no PDB 1YKT . "TrypsinBPTI COMPLEX MUTANT" . . . . . 96.55 56 100.00 100.00 3.19e-32 . . . . 414 1 44 no PDB 2FI4 . "Crystal Structure Of A Bpti Variant (Cys14->ser) In Complex With Trypsin" . . . . . 100.00 58 98.28 98.28 1.02e-32 . . . . 414 1 45 no PDB 2FI5 . "Crystal Structure Of A Bpti Variant (Cys38->ser) In Complex With Trypsin" . . . . . 100.00 58 98.28 98.28 1.02e-32 . . . . 414 1 46 no PDB 2FTL . "Crystal Structure Of Trypsin Complexed With Bpti At 100k" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 47 no PDB 2FTM . "Crystal Structure Of Trypsin Complexed With The Bpti Variant (Tyr35- >gly)" . . . . . 100.00 58 98.28 98.28 2.75e-32 . . . . 414 1 48 no PDB 2HEX . "Decamers Observed In The Crystals Of Bovine Pancreatic Trypsin Inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 49 no PDB 2IJO . "Crystal Structure Of The West Nile Virus Ns2b-Ns3 Protease Complexed With Bovine Pancreatic Trypsin Inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 50 no PDB 2KAI . "Refined 2.5 Angstroms X-Ray Crystal Structure Of The Complex Formed By Porcine Kallikrein A And The Bovine Pancreatic Trypsin I" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 51 no PDB 2PTC . "The Geometry Of The Reactive Site And Of The Peptide Groups In Trypsin, Trypsinogen And Its Complexes With Inhibitors" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 52 no PDB 2R9P . "Human Mesotrypsin Complexed With Bovine Pancreatic Trypsin Inhibitor(Bpti)" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 53 no PDB 2RA3 . "Human Cationic Trypsin Complexed With Bovine Pancreatic Trypsin Inhibitor (bpti)" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 54 no PDB 2TGP . "The Geometry Of The Reactive Site And Of The Peptide Groups In Trypsin, Trypsinogen And Its Complexes With Inhibitors" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 55 no PDB 2TPI . "On The Disordered Activation Domain In Trypsinogen. Chemical Labelling And Low-Temperature Crystallography" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 56 no PDB 3BTK . "The Crystal Structures Of The Complexes Between Bovine Beta- Trypsin And Ten P1 Variants Of Bpti" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 57 no PDB 3FP6 . "Anionic Trypsin In Complex With Bovine Pancreatic Trypsin Inhibitor (Bpti) Determined To The 1.49 A Resolution Limit" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 58 no PDB 3FP7 . "Anionic Trypsin Variant S195a In Complex With Bovine Pancreatic Trypsin Inhibitor (Bpti) Cleaved At The Scissile Bond (Lys15-Al" . . . . . 74.14 43 100.00 100.00 2.59e-21 . . . . 414 1 59 no PDB 3FP8 . "Anionic Trypsin Variant S195a In Complex With Bovine Pancreatic Trypsin Inhibitor (Bpti) Determined To The 1.46 A Resolution Li" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 60 no PDB 3GYM . "Structure Of Prostasin In Complex With Aprotinin" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 61 no PDB 3LDI . "Crystal Structure Of Aprotinin In Complex With Sucrose Octasulfate: Unusual Interactions And Implication For Heparin Binding" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 62 no PDB 3LDJ . "Crystal Structure Of Aprotinin In Complex With Sucrose Octasulfate: Unusual Interactions And Implication For Heparin Binding" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 63 no PDB 3LDM . "Crystal Structure Of Aprotinin In Complex With Sucrose Octasulfate: Unusual Interactions And Implication For Heparin Binding" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 64 no PDB 3OTJ . "A Crystal Structure Of Trypsin Complexed With Bpti (Bovine Pancreatic Trypsin Inhibitor) By X-RayNEUTRON JOINT REFINEMENT" . . . . . 98.28 58 100.00 100.00 6.78e-33 . . . . 414 1 65 no PDB 3TGI . "Wild-Type Rat Anionic Trypsin Complexed With Bovine Pancreatic Trypsin Inhibitor (Bpti)" . . . . . 100.00 65 100.00 100.00 1.34e-33 . . . . 414 1 66 no PDB 3TGJ . "S195a Trypsinogen Complexed With Bovine Pancreatic Trypsin Inhibitor (Bpti)" . . . . . 100.00 65 100.00 100.00 1.34e-33 . . . . 414 1 67 no PDB 3TGK . "Trypsinogen Mutant D194n And Deletion Of Ile 16-Val 17 Complexed With Bovine Pancreatic Trypsin Inhibitor (Bpti)" . . . . . 100.00 65 100.00 100.00 1.34e-33 . . . . 414 1 68 no PDB 3TPI . "The Geometry Of The Reactive Site And Of The Peptide Groups In Trypsin, Trypsinogen And Its Complexes With Inhibitors" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 69 no PDB 3U1J . "Aprotinin Bound To Dengue Virus Protease" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 70 no PDB 4BNR . "Extremely Stable Complex Of Crayfish Trypsin With Bovine Trypsin Inhibitor" . . . . . 100.00 100 100.00 100.00 2.00e-34 . . . . 414 1 71 no PDB 4DG4 . "Human Mesotrypsin-s39y Complexed With Bovine Pancreatic Trypsin Inhibitor (bpti)" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 72 no PDB 4PTI . "The Geometry Of The Reactive Site And Of The Peptide Groups In Trypsin, Trypsinogen And Its Complexes With Inhibitors" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 73 no PDB 4TPI . "The Refined 2.2-angstroms (0.22-nm) X-ray Crystal Structure Of The Ternary Complex Formed By Bovine Trypsinogen, Valine-valine " . . . . . 100.00 58 98.28 100.00 4.07e-33 . . . . 414 1 74 no PDB 4WWY . "Human Cationic Trypsin G193r Mutant In Complex With Bovine Pancreatic Trypsin Inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 75 no PDB 4WXV . "Human Cationic Trypsin K97d Mutant In Complex With Bovine Pancreatic Trypsin Inhibitor (bpti)" . . . . . 94.83 55 100.00 100.00 1.85e-31 . . . . 414 1 76 no PDB 4Y0Z . "Trypsin In Complex With With Bpti Mutant Aminobutyric Acid" . . . . . 100.00 58 98.28 98.28 8.16e-33 . . . . 414 1 77 no PDB 4Y10 . "Trypsin In Complex With With Bpti Mutant (2s)-2-amino-4,4- Difluorobutanoic Acid" . . . . . 100.00 58 98.28 98.28 8.16e-33 . . . . 414 1 78 no PDB 4Y11 . "Trypsin In Complex With With Bpti Mutant (2s)-2-amino-4,4,4- Trifluorobutanoic Acid" . . . . . 100.00 58 98.28 98.28 8.16e-33 . . . . 414 1 79 no PDB 5PTI . "Structure Of Bovine Pancreatic Trypsin Inhibitor. Results Of Joint Neutron And X-Ray Refinement Of Crystal Form Ii" . . . . . 98.28 58 100.00 100.00 6.78e-33 . . . . 414 1 80 no PDB 6PTI . "Structure Of Form Iii Crystals Of Bovine Pancreatic Trypsin Inhibitor" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 81 no PDB 8PTI . "Crystal Structure Of A Y35g Mutant Of Bovine Pancreatic Trypsin Inhibitor" . . . . . 100.00 58 98.28 98.28 2.75e-32 . . . . 414 1 82 no PDB 9PTI . "Basic Pancreatic Trypsin Inhibitor (met 52 Oxidized)" . . . . . 100.00 58 98.28 98.28 1.55e-32 . . . . 414 1 83 no EMBL CAA27062 . "unnamed protein product [Bos taurus]" . . . . . 100.00 89 100.00 100.00 1.49e-33 . . . . 414 1 84 no EMBL CAA27063 . "unnamed protein product [Bos taurus]" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 85 no EMBL CAA28371 . "unnamed protein product [synthetic construct]" . . . . . 100.00 59 100.00 100.00 1.13e-33 . . . . 414 1 86 no EMBL CAA28886 . "trypsin ihibitor precursor [Bos taurus]" . . . . . 100.00 92 100.00 100.00 2.48e-34 . . . . 414 1 87 no EMBL CAA37967 . "aprotinin [synthetic construct]" . . . . . 100.00 59 100.00 100.00 1.45e-33 . . . . 414 1 88 no GB AAA72535 . "alkaline phosphatase/pancreatic trypsin inhibitor precursor [synthetic construct]" . . . . . 100.00 79 98.28 100.00 6.02e-34 . . . . 414 1 89 no GB AAB25189 . "major cationic kallikrein inhibitor [cattle, posterior pituitary gland, Peptide, 58 aa]" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 90 no GB AAD13685 . "trypsin inhibitor [Bos taurus]" . . . . . 100.00 100 100.00 100.00 2.00e-34 . . . . 414 1 91 no GB ABX57797 . "aprotinin precursor [Plastid transformation vector pAPR20]" . . . . . 100.00 104 100.00 100.00 6.80e-35 . . . . 414 1 92 no GB ABX57799 . "aprotinin precursor [Plastid transformation vector pAPR21]" . . . . . 100.00 100 100.00 100.00 9.39e-35 . . . . 414 1 93 no PRF 1405218A . "aprotinin analog" . . . . . 98.28 57 100.00 100.00 5.69e-33 . . . . 414 1 94 no PRF 1405218D . "aprotinin analog" . . . . . 100.00 59 100.00 100.00 1.17e-33 . . . . 414 1 95 no PRF 1510193A . BPTI . . . . . 100.00 100 98.28 100.00 8.30e-34 . . . . 414 1 96 no PRF 681071A . "inhibitor,basic pancreatic trypsin" . . . . . 100.00 58 100.00 100.00 1.39e-33 . . . . 414 1 97 no SP P00974 . "RecName: Full=Pancreatic trypsin inhibitor; AltName: Full=Aprotinin; AltName: Full=Basic protease inhibitor; Short=BPI; Short=B" . . . . . 100.00 100 100.00 100.00 2.00e-34 . . . . 414 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'basic pancreatic trypsin inhibitor' common 414 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 . ARG . 414 1 2 . PRO . 414 1 3 . ASP . 414 1 4 . PHE . 414 1 5 . CYS . 414 1 6 . LEU . 414 1 7 . GLU . 414 1 8 . PRO . 414 1 9 . PRO . 414 1 10 . TYR . 414 1 11 . THR . 414 1 12 . GLY . 414 1 13 . PRO . 414 1 14 . CYS . 414 1 15 . LYS . 414 1 16 . ALA . 414 1 17 . ARG . 414 1 18 . ILE . 414 1 19 . ILE . 414 1 20 . ARG . 414 1 21 . TYR . 414 1 22 . PHE . 414 1 23 . TYR . 414 1 24 . ASN . 414 1 25 . ALA . 414 1 26 . LYS . 414 1 27 . ALA . 414 1 28 . GLY . 414 1 29 . LEU . 414 1 30 . CYS . 414 1 31 . GLN . 414 1 32 . THR . 414 1 33 . PHE . 414 1 34 . VAL . 414 1 35 . TYR . 414 1 36 . GLY . 414 1 37 . GLY . 414 1 38 . CYS . 414 1 39 . ARG . 414 1 40 . ALA . 414 1 41 . LYS . 414 1 42 . ARG . 414 1 43 . ASN . 414 1 44 . ASN . 414 1 45 . PHE . 414 1 46 . LYS . 414 1 47 . SER . 414 1 48 . ALA . 414 1 49 . GLU . 414 1 50 . ASP . 414 1 51 . CYS . 414 1 52 . MET . 414 1 53 . ARG . 414 1 54 . THR . 414 1 55 . CYS . 414 1 56 . GLY . 414 1 57 . GLY . 414 1 58 . ALA . 414 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 . ARG 1 1 414 1 . PRO 2 2 414 1 . ASP 3 3 414 1 . PHE 4 4 414 1 . CYS 5 5 414 1 . LEU 6 6 414 1 . GLU 7 7 414 1 . PRO 8 8 414 1 . PRO 9 9 414 1 . TYR 10 10 414 1 . THR 11 11 414 1 . GLY 12 12 414 1 . PRO 13 13 414 1 . CYS 14 14 414 1 . LYS 15 15 414 1 . ALA 16 16 414 1 . ARG 17 17 414 1 . ILE 18 18 414 1 . ILE 19 19 414 1 . ARG 20 20 414 1 . TYR 21 21 414 1 . PHE 22 22 414 1 . TYR 23 23 414 1 . ASN 24 24 414 1 . ALA 25 25 414 1 . LYS 26 26 414 1 . ALA 27 27 414 1 . GLY 28 28 414 1 . LEU 29 29 414 1 . CYS 30 30 414 1 . GLN 31 31 414 1 . THR 32 32 414 1 . PHE 33 33 414 1 . VAL 34 34 414 1 . TYR 35 35 414 1 . GLY 36 36 414 1 . GLY 37 37 414 1 . CYS 38 38 414 1 . ARG 39 39 414 1 . ALA 40 40 414 1 . LYS 41 41 414 1 . ARG 42 42 414 1 . ASN 43 43 414 1 . ASN 44 44 414 1 . PHE 45 45 414 1 . LYS 46 46 414 1 . SER 47 47 414 1 . ALA 48 48 414 1 . GLU 49 49 414 1 . ASP 50 50 414 1 . CYS 51 51 414 1 . MET 52 52 414 1 . ARG 53 53 414 1 . THR 54 54 414 1 . CYS 55 55 414 1 . GLY 56 56 414 1 . GLY 57 57 414 1 . ALA 58 58 414 1 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 414 _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 $basic_pancreatic_trypsin_inhibitor . 9913 organism . 'Bos taurus' cow . . Eukaryota Metazoa Bos taurus . . . . pancreas . . . . . . . . . . . . . . . . 414 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 414 _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 $basic_pancreatic_trypsin_inhibitor . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 414 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 414 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 414 _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 1 . na 414 1 temperature 308 . K 414 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 414 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 414 _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 unknown unknown . 0 'spectrometer information not available' . . 414 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 414 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 414 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 414 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C . TMS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 414 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 414 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 414 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ARG C C 13 168.7 . . 1 . . . . . . . . 414 1 2 . 1 1 58 58 ALA CA C 13 49.9 . . 1 . . . . . . . . 414 1 3 . 1 1 58 58 ALA C C 13 178.3 . . 1 . . . . . . . . 414 1 4 . 1 1 58 58 ALA CB C 13 17.3 . . 1 . . . . . . . . 414 1 stop_ save_