data_5201 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR ensemble of ion-selective ligand A1 for platelet integrin alphaIIb-beta3 ; _BMRB_accession_number 5201 _BMRB_flat_file_name bmr5201.str _Entry_type original _Submission_date 2001-11-06 _Accession_date 2001-11-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smith J. W. . 2 'Le Calvez' H. . . 3 Parra-Gessert L. . . 4 Preece N. E. . 5 Jia X. . . 6 Assa-Munt N. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 57 "13C chemical shifts" 21 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ _Original_release_date 2015-04-16 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Selection and Structure of Ion-selective Ligands for Platelet Integrin Alpha IIbbeta3 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21895760 _PubMed_ID 11748219 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Smith J. W. . 2 'Le Calvez' H. . . 3 Parra-Gessert L. . . 4 Preece N. E. . 5 Jia X. . . 6 Assa-Munt N. . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 277 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10298 _Page_last 10305 _Year 2002 _Details . loop_ _Keyword RGD integrin stop_ save_ ################################## # Molecular system description # ################################## save_system_peptide _Saveframe_category molecular_system _Mol_system_name 'ION-SELECTIVE LIGAND A1' _Abbreviation_common 'peptide A1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ion-selective ligand A1' $A1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_A1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A1 _Abbreviation_common A1 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; XCRVVRGDYLDCX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 CYS 3 ARG 4 VAL 5 VAL 6 ARG 7 GLY 8 ASP 9 TYR 10 LEU 11 ASP 12 CYS 13 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'AMINO GROUP' _BMRB_code . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Jul 21 10:41:13 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $A1 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $A1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A1 3 mg/mL . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection stop_ _Details 'Varian Inc.' save_ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 loop_ _Task processing stop_ _Details 'Hare, D.; Biosym; MSI.' save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.8.5.1 loop_ _Task 'structure solution' stop_ _Details 'Brunger, A. & Nilges, M.' save_ save_X-PLOR_cs _Saveframe_category software _Name X-PLOR _Version 3.8.5.1 loop_ _Task 'refinement with the Chem.Shift.Module' stop_ _Details 'Kuszweski, J. & Clore, G.M.' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITYplus _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label $sample_1 save_ save_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.15 n/a pressure 1 . atm temperature 278 0.3 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.72 internal direct cylindrical internal parallel 1.0 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_cs_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label NOESY DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'ion-selective ligand A1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 2 CYS H H 8.43 0.01 1 2 . 2 CYS HA H 4.81 0.01 1 3 . 2 CYS HB2 H 3.15 0.01 2 4 . 2 CYS HB3 H 2.75 0.01 2 5 . 2 CYS CA C 56.83 0.02 1 6 . 2 CYS CB C 40.01 0.02 1 7 . 3 ARG H H 8.66 0.01 1 8 . 3 ARG HA H 4.53 0.01 1 9 . 3 ARG HB2 H 1.75 0.01 2 10 . 3 ARG HB3 H 1.84 0.01 2 11 . 3 ARG HG2 H 1.63 0.01 2 12 . 3 ARG HG3 H 1.55 0.01 2 13 . 3 ARG HD2 H 3.16 0.01 1 14 . 3 ARG HD3 H 3.16 0.01 1 15 . 3 ARG HE H 7.20 0.01 1 16 . 3 ARG CA C 55.54 0.02 1 17 . 3 ARG CB C 32.43 0.02 1 18 . 4 VAL H H 8.43 0.01 1 19 . 4 VAL HA H 4.31 0.01 1 20 . 4 VAL HB H 1.83 0.01 1 21 . 4 VAL HG1 H 0.73 0.01 2 22 . 4 VAL HG2 H 0.69 0.01 2 23 . 4 VAL CA C 62.67 0.02 1 24 . 4 VAL CB C 32.54 0.02 1 25 . 5 VAL H H 8.78 0.01 1 26 . 5 VAL HA H 4.31 0.01 1 27 . 5 VAL HB H 2.03 0.01 1 28 . 5 VAL HG1 H 0.91 0.01 2 29 . 5 VAL HG2 H 0.88 0.01 2 30 . 5 VAL CA C 61.84 0.02 1 31 . 5 VAL CB C 34.48 0.02 1 32 . 6 ARG H H 8.90 0.01 1 33 . 6 ARG HA H 4.02 0.01 1 34 . 6 ARG HB2 H 1.89 0.01 2 35 . 6 ARG HB3 H 1.86 0.01 2 36 . 6 ARG HG2 H 1.63 0.01 2 37 . 6 ARG HG3 H 1.58 0.01 2 38 . 6 ARG HD2 H 3.17 0.01 1 39 . 6 ARG HD3 H 3.17 0.01 1 40 . 6 ARG HE H 7.26 0.01 1 41 . 6 ARG CA C 57.43 0.02 1 42 . 6 ARG CB C 29.71 0.02 1 43 . 7 GLY H H 8.52 0.01 1 44 . 7 GLY HA2 H 4.09 0.01 2 45 . 7 GLY HA3 H 3.55 0.01 2 46 . 7 GLY CA C 46.29 0.02 1 47 . 8 ASP H H 8.09 0.01 1 48 . 8 ASP HA H 4.72 0.01 1 49 . 8 ASP HB2 H 2.81 0.01 2 50 . 8 ASP HB3 H 2.72 0.01 2 51 . 8 ASP CA C 53.31 0.02 1 52 . 8 ASP CB C 39.86 0.02 1 53 . 9 TYR H H 8.09 0.01 1 54 . 9 TYR HA H 4.72 0.01 1 55 . 9 TYR HB2 H 2.81 0.01 2 56 . 9 TYR HB3 H 2.72 0.01 2 57 . 9 TYR CA C 58.44 0.02 1 58 . 9 TYR CB C 39.20 0.02 1 59 . 10 LEU H H 8.48 0.01 1 60 . 10 LEU HA H 4.50 0.01 1 61 . 10 LEU HB2 H 1.52 0.01 1 62 . 10 LEU HB3 H 1.52 0.01 1 63 . 10 LEU HG H 1.47 0.01 2 64 . 10 LEU HD1 H 0.78 0.01 2 65 . 10 LEU CA C 55.09 0.02 1 66 . 10 LEU CB C 43.55 0.02 1 67 . 11 ASP H H 8.76 0.01 1 68 . 11 ASP HA H 4.66 0.01 1 69 . 11 ASP HB2 H 2.94 0.01 2 70 . 11 ASP HB3 H 2.66 0.01 2 71 . 11 ASP CA C 53.92 0.02 1 72 . 11 ASP CB C 40.44 0.02 1 73 . 12 CYS H H 8.73 0.01 1 74 . 12 CYS HA H 4.80 0.01 1 75 . 12 CYS HB2 H 3.26 0.01 2 76 . 12 CYS HB3 H 2.93 0.01 2 77 . 12 CYS CA C 54.11 0.02 1 78 . 12 CYS CB C 43.63 0.02 1 stop_ save_