data_17185 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17185 _Entry.Title ; Determination of the Binding Specificity of the Integral Membrane Protein by Saturation Transfer Difference NMR: RGD Peptide Ligands Binding to Integrin alphaIIbBeta3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-10 _Entry.Accession_date 2010-09-10 _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 Robert Meinecke . . . 17185 2 Bernd Meyer . . . 17185 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID 'binding constants' 1 17185 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'binding constants' 6 17185 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 2010-09-10 original author . 17185 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17185 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 11543674 _Citation.Full_citation . _Citation.Title 'Determination of the Binding Specificity of an Integral Membrane Protein by Saturation Transfer Difference NMR: RGD Peptide Ligands Binding to Integrin alphaIIbBeta3' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Med. Chem.' _Citation.Journal_name_full 'Journal of Medicinal Chemistry' _Citation.Journal_volume 44 _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 3059 _Citation.Page_last 3065 _Citation.Year 2001 _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 Robert Meinecke . . . 17185 1 2 Bernd Meyer . . . 17185 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17185 _Assembly.ID 1 _Assembly.Name 'cyclo/integrin complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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 'cyclo bound to alphaIIb-beta integrin liposome construct' _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 cyclo 1 $cyclo A . yes native no no . . . 17185 1 2 alphaIIb 2 $alphaIIb B . yes native no no . . . 17185 1 3 beta3 3 $beta3 C . yes native no no . . . 17185 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyclo _Entity.Sf_category entity _Entity.Sf_framecode cyclo _Entity.Entry_ID 17185 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cyclo _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 RGDXV _Entity.Target_identifier . _Entity.Polymer_author_defined_seq X=DPN _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 5 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . 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 . 17185 1 2 . GLY . 17185 1 3 . ASP . 17185 1 4 . DPN . 17185 1 5 . VAL . 17185 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 17185 1 . GLY 2 2 17185 1 . ASP 3 3 17185 1 . DPN 4 4 17185 1 . VAL 5 5 17185 1 stop_ save_ save_alphaIIb _Entity.Sf_category entity _Entity.Sf_framecode alphaIIb _Entity.Entry_ID 17185 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name alphaIIb _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 ; GALEERAIPIWWVLVGVLGG LLLLTILVLAMWKVGFFKRN RP ; _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 42 _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 2015-01-30 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 16496 . AIIbTMCD . . . . . 92.86 54 100.00 100.00 3.55e-05 . . . . 17185 2 2 no BMRB 16497 . Integrin_aIIb_transmembrane_segment,_b3_complexed . . . . . 100.00 42 100.00 100.00 1.41e-18 . . . . 17185 2 3 no PDB 2K1A . "Bicelle-Embedded Integrin Alpha(Iib) Transmembrane Segment" . . . . . 100.00 42 100.00 100.00 1.41e-18 . . . . 17185 2 4 no PDB 2K9J . "Integrin Alphaiib-Beta3 Transmembrane Complex" . . . . . 100.00 42 100.00 100.00 1.41e-18 . . . . 17185 2 5 no PDB 2KNC . "Platelet Integrin Alfaiib-Beta3 Transmembrane-Cytoplasmic Heterocomplex" . . . . . 92.86 54 100.00 100.00 3.55e-05 . . . . 17185 2 6 no DBJ BAG37735 . "unnamed protein product [Homo sapiens]" . . . . . 97.62 1039 100.00 100.00 1.96e-18 . . . . 17185 2 7 no DBJ BAI46167 . "integrin, alpha 2b [synthetic construct]" . . . . . 97.62 1039 100.00 100.00 1.96e-18 . . . . 17185 2 8 no EMBL CAA29987 . "platelet glycoprotein IIb (648 AA) [Homo sapiens]" . . . . . 97.62 648 100.00 100.00 2.26e-19 . . . . 17185 2 9 no GB AAA35926 . "platelet glycoprotein IIb (GPIIb) [Homo sapiens]" . . . . . 95.24 1039 100.00 100.00 5.44e-05 . . . . 17185 2 10 no GB AAA52597 . "glycoprotein IIb, partial [Homo sapiens]" . . . . . 97.62 172 100.00 100.00 8.32e-18 . . . . 17185 2 11 no GB AAA53150 . "platelet Glycoprotein IIb (GPIIb), partial [Homo sapiens]" . . . . . 97.62 1039 100.00 100.00 1.96e-18 . . . . 17185 2 12 no GB AAA60114 . "platelet membrane glycoprotein IIb [Homo sapiens]" . . . . . 97.62 1039 100.00 100.00 1.96e-18 . . . . 17185 2 13 no GB AAA65936 . "glycoprotein IIb, partial [Papio cynocephalus]" . . . . . 97.62 604 100.00 100.00 1.13e-19 . . . . 17185 2 14 no PRF 1403305A . "protein GPIIb" . . . . . 97.62 649 100.00 100.00 2.60e-19 . . . . 17185 2 15 no REF NP_000410 . "integrin alpha-IIb preproprotein [Homo sapiens]" . . . . . 97.62 1039 100.00 100.00 1.96e-18 . . . . 17185 2 16 no REF XP_001114526 . "PREDICTED: integrin alpha-IIb [Macaca mulatta]" . . . . . 97.62 1039 100.00 100.00 7.03e-19 . . . . 17185 2 17 no REF XP_001150497 . "PREDICTED: integrin alpha-IIb isoform X2 [Pan troglodytes]" . . . . . 97.62 1108 100.00 100.00 1.11e-18 . . . . 17185 2 18 no REF XP_002827479 . "PREDICTED: integrin alpha-IIb [Pongo abelii]" . . . . . 97.62 1039 100.00 100.00 1.26e-18 . . . . 17185 2 19 no REF XP_003282434 . "PREDICTED: LOW QUALITY PROTEIN: integrin alpha-IIb [Nomascus leucogenys]" . . . . . 97.62 1040 100.00 100.00 9.87e-19 . . . . 17185 2 20 no SP P08514 . "RecName: Full=Integrin alpha-IIb; AltName: Full=GPalpha IIb; Short=GPIIb; AltName: Full=Platelet membrane glycoprotein IIb; Alt" . . . . . 97.62 1039 100.00 100.00 1.96e-18 . . . . 17185 2 21 no SP P53711 . "RecName: Full=Integrin alpha-IIb; AltName: Full=GPalpha IIb; Short=GPIIb; AltName: Full=Platelet membrane glycoprotein IIb; Alt" . . . . . 97.62 604 100.00 100.00 1.13e-19 . . . . 17185 2 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 . GLY . 17185 2 2 . ALA . 17185 2 3 . LEU . 17185 2 4 . GLU . 17185 2 5 . GLU . 17185 2 6 . ARG . 17185 2 7 . ALA . 17185 2 8 . ILE . 17185 2 9 . PRO . 17185 2 10 . ILE . 17185 2 11 . TRP . 17185 2 12 . TRP . 17185 2 13 . VAL . 17185 2 14 . LEU . 17185 2 15 . VAL . 17185 2 16 . GLY . 17185 2 17 . VAL . 17185 2 18 . LEU . 17185 2 19 . GLY . 17185 2 20 . GLY . 17185 2 21 . LEU . 17185 2 22 . LEU . 17185 2 23 . LEU . 17185 2 24 . LEU . 17185 2 25 . THR . 17185 2 26 . ILE . 17185 2 27 . LEU . 17185 2 28 . VAL . 17185 2 29 . LEU . 17185 2 30 . ALA . 17185 2 31 . MET . 17185 2 32 . TRP . 17185 2 33 . LYS . 17185 2 34 . VAL . 17185 2 35 . GLY . 17185 2 36 . PHE . 17185 2 37 . PHE . 17185 2 38 . LYS . 17185 2 39 . ARG . 17185 2 40 . ASN . 17185 2 41 . ARG . 17185 2 42 . PRO . 17185 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 . GLY 1 1 17185 2 . ALA 2 2 17185 2 . LEU 3 3 17185 2 . GLU 4 4 17185 2 . GLU 5 5 17185 2 . ARG 6 6 17185 2 . ALA 7 7 17185 2 . ILE 8 8 17185 2 . PRO 9 9 17185 2 . ILE 10 10 17185 2 . TRP 11 11 17185 2 . TRP 12 12 17185 2 . VAL 13 13 17185 2 . LEU 14 14 17185 2 . VAL 15 15 17185 2 . GLY 16 16 17185 2 . VAL 17 17 17185 2 . LEU 18 18 17185 2 . GLY 19 19 17185 2 . GLY 20 20 17185 2 . LEU 21 21 17185 2 . LEU 22 22 17185 2 . LEU 23 23 17185 2 . LEU 24 24 17185 2 . THR 25 25 17185 2 . ILE 26 26 17185 2 . LEU 27 27 17185 2 . VAL 28 28 17185 2 . LEU 29 29 17185 2 . ALA 30 30 17185 2 . MET 31 31 17185 2 . TRP 32 32 17185 2 . LYS 33 33 17185 2 . VAL 34 34 17185 2 . GLY 35 35 17185 2 . PHE 36 36 17185 2 . PHE 37 37 17185 2 . LYS 38 38 17185 2 . ARG 39 39 17185 2 . ASN 40 40 17185 2 . ARG 41 41 17185 2 . PRO 42 42 17185 2 stop_ save_ save_beta3 _Entity.Sf_category entity _Entity.Sf_framecode beta3 _Entity.Entry_ID 17185 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name beta3 _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 ; PESPKGPDILVVLLSVMGAI LLIGLAALLIWKLLITIHDR KEF ; _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 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 2015-01-30 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 16496 . B3TMCD . . . . . 90.70 79 100.00 100.00 6.87e-07 . . . . 17185 3 2 no BMRB 16497 . Integrin_b3_transmembrane_segment,_aIIb_complexed . . . . . 100.00 43 100.00 100.00 2.90e-19 . . . . 17185 3 3 no PDB 2K9J . "Integrin Alphaiib-Beta3 Transmembrane Complex" . . . . . 100.00 43 100.00 100.00 2.90e-19 . . . . 17185 3 4 no PDB 2KNC . "Platelet Integrin Alfaiib-Beta3 Transmembrane-Cytoplasmic Heterocomplex" . . . . . 90.70 79 100.00 100.00 6.87e-07 . . . . 17185 3 5 no PDB 2RMZ . "Bicelle-Embedded Integrin Beta3 Transmembrane Segment" . . . . . 100.00 43 100.00 100.00 2.90e-19 . . . . 17185 3 6 no PDB 2RN0 . "Micelle-Embedded Integrin Beta3 Transmembrane Segment" . . . . . 100.00 43 100.00 100.00 2.90e-19 . . . . 17185 3 7 no DBJ BAG62151 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 751 97.67 97.67 8.70e-19 . . . . 17185 3 8 no DBJ BAJ17755 . "integrin, beta 3 [synthetic construct]" . . . . . 100.00 788 97.67 97.67 9.15e-19 . . . . 17185 3 9 no GB AAA35927 . "plate glycoprotein IIIa (GPIIIa) [Homo sapiens]" . . . . . 100.00 788 97.67 97.67 9.15e-19 . . . . 17185 3 10 no GB AAA36121 . "integrin beta-3, partial [Homo sapiens]" . . . . . 100.00 74 97.67 97.67 9.82e-19 . . . . 17185 3 11 no GB AAA52589 . "glycoprotein IIIa precursor [Homo sapiens]" . . . . . 100.00 788 97.67 97.67 9.15e-19 . . . . 17185 3 12 no GB AAA52600 . "platelet glycoprotein IIIa, partial [Homo sapiens]" . . . . . 100.00 761 97.67 97.67 8.83e-19 . . . . 17185 3 13 no GB AAA60122 . "glycoprotein IIIa [Homo sapiens]" . . . . . 100.00 788 97.67 97.67 9.15e-19 . . . . 17185 3 14 no REF NP_000203 . "integrin beta-3 precursor [Homo sapiens]" . . . . . 100.00 788 97.67 97.67 9.15e-19 . . . . 17185 3 15 no REF XP_002748172 . "PREDICTED: integrin beta-3 [Callithrix jacchus]" . . . . . 100.00 788 97.67 97.67 9.15e-19 . . . . 17185 3 16 no REF XP_002834363 . "PREDICTED: integrin beta-3 isoform X1 [Pongo abelii]" . . . . . 100.00 788 97.67 97.67 9.15e-19 . . . . 17185 3 17 no REF XP_003270746 . "PREDICTED: integrin beta-3 [Nomascus leucogenys]" . . . . . 100.00 788 97.67 97.67 9.15e-19 . . . . 17185 3 18 no REF XP_004041501 . "PREDICTED: integrin beta-3 [Gorilla gorilla gorilla]" . . . . . 100.00 788 97.67 97.67 9.15e-19 . . . . 17185 3 19 no SP P05106 . "RecName: Full=Integrin beta-3; AltName: Full=Platelet membrane glycoprotein IIIa; Short=GPIIIa; AltName: CD_antigen=CD61; Flags" . . . . . 100.00 788 97.67 97.67 9.15e-19 . . . . 17185 3 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 . PRO . 17185 3 2 . GLU . 17185 3 3 . SER . 17185 3 4 . PRO . 17185 3 5 . LYS . 17185 3 6 . GLY . 17185 3 7 . PRO . 17185 3 8 . ASP . 17185 3 9 . ILE . 17185 3 10 . LEU . 17185 3 11 . VAL . 17185 3 12 . VAL . 17185 3 13 . LEU . 17185 3 14 . LEU . 17185 3 15 . SER . 17185 3 16 . VAL . 17185 3 17 . MET . 17185 3 18 . GLY . 17185 3 19 . ALA . 17185 3 20 . ILE . 17185 3 21 . LEU . 17185 3 22 . LEU . 17185 3 23 . ILE . 17185 3 24 . GLY . 17185 3 25 . LEU . 17185 3 26 . ALA . 17185 3 27 . ALA . 17185 3 28 . LEU . 17185 3 29 . LEU . 17185 3 30 . ILE . 17185 3 31 . TRP . 17185 3 32 . LYS . 17185 3 33 . LEU . 17185 3 34 . LEU . 17185 3 35 . ILE . 17185 3 36 . THR . 17185 3 37 . ILE . 17185 3 38 . HIS . 17185 3 39 . ASP . 17185 3 40 . ARG . 17185 3 41 . LYS . 17185 3 42 . GLU . 17185 3 43 . PHE . 17185 3 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 . PRO 1 1 17185 3 . GLU 2 2 17185 3 . SER 3 3 17185 3 . PRO 4 4 17185 3 . LYS 5 5 17185 3 . GLY 6 6 17185 3 . PRO 7 7 17185 3 . ASP 8 8 17185 3 . ILE 9 9 17185 3 . LEU 10 10 17185 3 . VAL 11 11 17185 3 . VAL 12 12 17185 3 . LEU 13 13 17185 3 . LEU 14 14 17185 3 . SER 15 15 17185 3 . VAL 16 16 17185 3 . MET 17 17 17185 3 . GLY 18 18 17185 3 . ALA 19 19 17185 3 . ILE 20 20 17185 3 . LEU 21 21 17185 3 . LEU 22 22 17185 3 . ILE 23 23 17185 3 . GLY 24 24 17185 3 . LEU 25 25 17185 3 . ALA 26 26 17185 3 . ALA 27 27 17185 3 . LEU 28 28 17185 3 . LEU 29 29 17185 3 . ILE 30 30 17185 3 . TRP 31 31 17185 3 . LYS 32 32 17185 3 . LEU 33 33 17185 3 . LEU 34 34 17185 3 . ILE 35 35 17185 3 . THR 36 36 17185 3 . ILE 37 37 17185 3 . HIS 38 38 17185 3 . ASP 39 39 17185 3 . ARG 40 40 17185 3 . LYS 41 41 17185 3 . GLU 42 42 17185 3 . PHE 43 43 17185 3 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 17185 _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 $cyclo . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17185 1 2 2 $alphaIIb . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17185 1 3 3 $beta3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17185 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 17185 _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 $cyclo . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17185 1 2 2 $alphaIIb . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17185 1 3 3 $beta3 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17185 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DPN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DPN _Chem_comp.Entry_ID 17185 _Chem_comp.ID DPN _Chem_comp.Provenance . _Chem_comp.Name D-PHENYLALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DPN _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 DPN _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 yes _Chem_comp.Formula 'C9 H11 N O2' _Chem_comp.Formula_weight 165.189 _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 . _Chem_comp.Processing_site EBI _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 Wed Jan 11 16:29:43 2012 ; _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 c1ccc(cc1)CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 17185 DPN c1ccc(cc1)C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17185 DPN COLNVLDHVKWLRT-MRVPVSSYSA-N InChIKey InChI 1.03 17185 DPN InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1 InChI InChI 1.03 17185 DPN N[C@H](Cc1ccccc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 17185 DPN N[CH](Cc1ccccc1)C(O)=O SMILES CACTVS 3.341 17185 DPN O=C(O)C(N)Cc1ccccc1 SMILES ACDLabs 10.04 17185 DPN 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 '(2R)-2-amino-3-phenyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17185 DPN D-phenylalanine 'SYSTEMATIC NAME' ACDLabs 10.04 17185 DPN 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 N . N . . N . . N 0 . . . . no no . . . . 34.692 . 5.147 . 11.886 . -1.074 1.447 0.824 1 . 17185 DPN CA . CA . . C . . R 0 . . . . no no . . . . 34.648 . 5.692 . 10.509 . -1.289 0.054 0.411 2 . 17185 DPN C . C . . C . . N 0 . . . . no no . . . . 33.882 . 7.017 . 10.467 . -2.740 -0.147 0.057 3 . 17185 DPN O . O . . O . . N 0 . . . . no no . . . . 33.561 . 7.596 . 11.514 . -3.434 0.805 -0.213 4 . 17185 DPN OXT . OXT . . O . . N 0 . . . . no yes . . . . 33.600 . 7.485 . 9.254 . -3.263 -1.383 0.041 5 . 17185 DPN CB . CB . . C . . N 0 . . . . no no . . . . 36.067 . 5.886 . 9.998 . -0.419 -0.257 -0.809 6 . 17185 DPN CG . CG . . C . . N 0 . . . . yes no . . . . 36.930 . 6.703 . 10.909 . 1.035 -0.176 -0.422 7 . 17185 DPN CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 37.767 . 6.083 . 11.827 . 1.690 -1.300 0.042 8 . 17185 DPN CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 36.921 . 8.095 . 10.838 . 1.715 1.023 -0.537 9 . 17185 DPN CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 38.584 . 6.833 . 12.661 . 3.024 -1.226 0.397 10 . 17185 DPN CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 37.732 . 8.857 . 11.666 . 3.049 1.097 -0.183 11 . 17185 DPN CZ . CZ . . C . . N 0 . . . . yes no . . . . 38.566 . 8.224 . 12.578 . 3.703 -0.027 0.287 12 . 17185 DPN H . H . . H . . N 0 . . . . no no . . . . 34.702 . 4.148 . 11.849 . -1.317 2.086 0.082 13 . 17185 DPN H2 . H2 . . H . . N 0 . . . . no yes . . . . 35.518 . 5.472 . 12.347 . -1.589 1.658 1.666 14 . 17185 DPN HA . HA . . H . . N 0 . . . . no no . . . . 34.119 . 4.977 . 9.862 . -1.019 -0.614 1.229 15 . 17185 DPN HXT . HXT . . H . . N 0 . . . . no yes . . . . 33.129 . 8.306 . 9.333 . -4.198 -1.462 -0.192 16 . 17185 DPN HB2 . HB2 . . H . . N 0 . . . . no no . . . . 36.529 . 4.894 . 9.889 . -0.644 -1.260 -1.170 17 . 17185 DPN HB3 . HB3 . . H . . N 0 . . . . no no . . . . 35.996 . 6.431 . 9.045 . -0.627 0.468 -1.597 18 . 17185 DPN HD1 . HD1 . . H . . N 0 . . . . no no . . . . 37.782 . 5.005 . 11.893 . 1.160 -2.237 0.128 19 . 17185 DPN HD2 . HD2 . . H . . N 0 . . . . no no . . . . 36.273 . 8.587 . 10.128 . 1.204 1.900 -0.905 20 . 17185 DPN HE1 . HE1 . . H . . N 0 . . . . no no . . . . 39.231 . 6.341 . 13.372 . 3.536 -2.105 0.761 21 . 17185 DPN HE2 . HE2 . . H . . N 0 . . . . no no . . . . 37.715 . 9.935 . 11.602 . 3.581 2.033 -0.273 22 . 17185 DPN HZ . HZ . . H . . N 0 . . . . no no . . . . 39.202 . 8.811 . 13.224 . 4.745 0.031 0.564 23 . 17185 DPN 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 N CA no N 1 . 17185 DPN 2 . SING N H no N 2 . 17185 DPN 3 . SING N H2 no N 3 . 17185 DPN 4 . SING CA C no N 4 . 17185 DPN 5 . SING CA CB no N 5 . 17185 DPN 6 . SING CA HA no N 6 . 17185 DPN 7 . DOUB C O no N 7 . 17185 DPN 8 . SING C OXT no N 8 . 17185 DPN 9 . SING OXT HXT no N 9 . 17185 DPN 10 . SING CB CG no N 10 . 17185 DPN 11 . SING CB HB2 no N 11 . 17185 DPN 12 . SING CB HB3 no N 12 . 17185 DPN 13 . DOUB CG CD1 yes N 13 . 17185 DPN 14 . SING CG CD2 yes N 14 . 17185 DPN 15 . SING CD1 CE1 yes N 15 . 17185 DPN 16 . SING CD1 HD1 no N 16 . 17185 DPN 17 . DOUB CD2 CE2 yes N 17 . 17185 DPN 18 . SING CD2 HD2 no N 18 . 17185 DPN 19 . DOUB CE1 CZ yes N 19 . 17185 DPN 20 . SING CE1 HE1 no N 20 . 17185 DPN 21 . SING CE2 CZ yes N 21 . 17185 DPN 22 . SING CE2 HE2 no N 22 . 17185 DPN 23 . SING CZ HZ no N 23 . 17185 DPN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17185 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'cyclo titrated into integrin solution; two integrin parts were one unit; pD was adjusted with 100 mM DCl in D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.9% 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 cyclo 'natural abundance' . . 1 $cyclo . . . 0 275 uM . . . . 17185 1 2 alphaIIb 'natural abundance' . . 2 $alphaIIb . . 5 . . uM . . . . 17185 1 3 beta3 'natural abundance' . . 3 $beta3 . . 5 . . uM . . . . 17185 1 4 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17185 1 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 17185 1 6 'sodium azide' 'natural abundance' . . . . . . 6 . . mM . . . . 17185 1 7 'calcium chloride' 'natural abundance' . . . . . . 20.5 . . mM . . . . 17185 1 8 D2O 'natural abundance' . . . . . . 99.9 . . % . . . . 17185 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17185 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.9% 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 RGD 'natural abundance' . . . . . . 274 . . mM . . . . 17185 2 2 cyclo 'natural abundance' . . 1 $cyclo . . 264 . . mM . . . . 17185 2 3 alphaIIb 'natural abundance' . . 2 $alphaIIb . . 5 . . uM . . . . 17185 2 4 beta3 'natural abundance' . . 3 $beta3 . . 5 . . uM . . . . 17185 2 5 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17185 2 6 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 17185 2 7 'sodium azide' 'natural abundance' . . . . . . 6 . . mM . . . . 17185 2 8 'calcium chloride' 'natural abundance' . . . . . . 20.5 . . mM . . . . 17185 2 9 D2O 'natural abundance' . . . . . . 99.9 . . % . . . . 17185 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 17185 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '99.9% 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 RGD 'natural abundance' . . . . . . 274 . . mM . . . . 17185 3 2 cyclo 'natural abundance' . . 1 $cyclo . . 264 . . mM . . . . 17185 3 3 alphaIIb 'natural abundance' . . 2 $alphaIIb . . 5 . . uM . . . . 17185 3 4 beta3 'natural abundance' . . 3 $beta3 . . 5 . . uM . . . . 17185 3 5 RGDS 'natural abundance' . . . . . . 264 . . mM . . . . 17185 3 6 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 17185 3 7 'sodium azide' 'natural abundance' . . . . . . 6 . . mM . . . . 17185 3 8 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 17185 3 9 'calcium chloride' 'natural abundance' . . . . . . 20.5 . . mM . . . . 17185 3 10 D2O 'natural abundance' . . . . . . 99.9 . . % . . . . 17185 3 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 17185 _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 pD 7.4 . pH 17185 1 pressure ambient . atm 17185 1 temperature 283 . K 17185 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 17185 _Software.ID 1 _Software.Name xwinnmr _Software.Version 2.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17185 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17185 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 17185 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 17185 _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 Bruker Avance . 500 . . . 17185 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 17185 _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 'STD NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17185 1 2 'STD NMR' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17185 1 3 'STD NMR' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17185 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 17185 _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 'STD NMR' 1 $sample_1 isotropic 17185 1 2 'STD NMR' 1 $sample_1 isotropic 17185 1 3 'STD NMR' 3 $sample_3 isotropic 17185 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 $xwinnmr . . 17185 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 1 . . . . . . . . . . . 'chemical shifts' Kdmin 30 . uM 17185 1 2 1 1 . 1 1 . . . . . . . . . . . 'chemical shifts' Kdmax 60 . uM 17185 1 3 2 1 . 1 1 . . . . . . . . . . . 'chemical shifts' KI 21 . uM 17185 1 4 2 1 . 1 1 . . . . . . . . . . . 'chemical shifts' KI 293 . uM 17185 1 5 3 1 . 1 1 . . . . . . . . . . . 'chemical shifts' KI 21 . uM 17185 1 6 3 1 . 1 1 . . . . . . . . . . . 'chemical shifts' KI 293 . uM 17185 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 cyclo 1 $cyclo 17185 1 1 1 2 alphaIIb 2 $alphaIIB 17185 1 1 1 3 beta3 3 $beta3 17185 1 2 1 1 cyclo 1 $cyclo 17185 1 2 1 2 alphaIIb 2 $alphaIIB 17185 1 2 1 3 beta3 3 $beta3 17185 1 3 1 1 cyclo 1 $cyclo 17185 1 3 1 2 alphaIIb 2 $alphaIIB 17185 1 3 1 3 beta3 3 $beta3 17185 1 4 1 1 cyclo 1 $cyclo 17185 1 4 1 2 alphaIIb 2 $alphaIIB 17185 1 4 1 3 beta3 3 $beta3 17185 1 5 1 1 cyclo 1 $cyclo 17185 1 5 1 2 alphaIIb 2 $alphaIIB 17185 1 5 1 3 beta3 3 $beta3 17185 1 6 1 1 cyclo 1 $cyclo 17185 1 6 1 2 alphaIIb 2 $alphaIIB 17185 1 6 1 3 beta3 3 $beta3 17185 1 stop_ save_