data_5021 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Ensemble of Ion-Selective Ligand D18 for Platelet Integrin AlphaIIb-Beta3 ; _BMRB_accession_number 5021 _BMRB_flat_file_name bmr5021.str _Entry_type original _Submission_date 2001-05-21 _Accession_date 2001-05-21 _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 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 12 "13C chemical shifts" 20 "coupling constants" 8 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-16 update BMRB 'Updating non-standard residue' stop_ _Original_release_date 2015-04-15 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}IIb{beta}3 ; _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_name_full 'Journal of Biological Chemistry' _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 INTEGRIN RGD stop_ save_ ################################## # Molecular system description # ################################## save_system_A22 _Saveframe_category molecular_system _Mol_system_name 'ION-SELECTIVE LIGAND A22' _Abbreviation_common A22 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ION-SELECTIVE LIGAND A22' $A22 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_A22 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ION-SELECTIVE LIGAND A22' _Abbreviation_common A22 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; XCYCSLRGDCYCX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 CYS 3 TYR 4 CYS 5 SER 6 LEU 7 ARG 8 GLY 9 ASP 10 CYS 11 TYR 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 Wed Jul 20 12:20:53 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 $A22 . . . . . . 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 $A22 '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 $A22 1.5 mg/ml . DMSO 3 mg/ml [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.8.5.1 loop_ _Task 'structure refinement' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection stop_ _Details . save_ save_FELIX _Saveframe_category software _Name FELIX _Version 2000 loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Vairan _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_ save_E-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name E-COSY _Sample_label $sample_1 save_ save_C13-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name C13-HSQC _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 pressure 1 . atm temperature 298.00 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _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 DMSO C 13 'methyl carbon' ppm 39.51 . . . . . DMSO H 1 'methyl proton' ppm 2.50 . . . . . 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_set_1 _Saveframe_category assigned_chemical_shifts _Details 'carbon chemical shifts are obtained by natural abundance' loop_ _Experiment_label NOESY DQF-COSY E-COSY C13-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_ref_1 _Mol_system_component_name 'ION-SELECTIVE LIGAND A22' _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 HA H 5.27 0.003 1 2 . 2 CYS CA C 52.16 0.01 1 3 . 2 CYS CB C 45.77 0.01 1 4 . 3 TYR HA H 4.85 0.003 1 5 . 3 TYR CA C 52.98 0.01 1 6 . 3 TYR CB C 38.08 0.01 1 7 . 4 CYS HA H 5.48 0.003 1 8 . 4 CYS CA C 52.02 0.01 1 9 . 4 CYS CB C 45.19 0.01 1 10 . 5 SER HA H 4.78 0.003 1 11 . 5 SER CA C 53.12 0.01 1 12 . 5 SER CB C 62.28 0.01 1 13 . 6 LEU HA H 3.95 0.003 1 14 . 6 LEU CA C 53.58 0.01 1 15 . 6 LEU CB C 38.91 0.01 1 16 . 7 ARG HA H 4.03 0.003 1 17 . 7 ARG CB C 28.09 0.01 1 18 . 8 GLY HA2 H 4.18 0.003 2 19 . 8 GLY HA3 H 3.23 0.003 2 20 . 8 GLY CA C 41.63 0.01 1 21 . 9 ASP HA H 4.63 0.003 1 22 . 9 ASP CA C 48.61 0.01 1 23 . 9 ASP CB C 37.80 0.01 1 24 . 10 CYS HA H 5.34 0.003 1 25 . 10 CYS CA C 52.30 0.01 1 26 . 10 CYS CB C 46.28 0.01 1 27 . 11 TYR HA H 4.70 0.003 1 28 . 11 TYR CA C 53.39 0.01 1 29 . 11 TYR CB C 38.35 0.01 1 30 . 12 CYS HA H 5.11 0.003 1 31 . 12 CYS CA C 51.61 0.01 1 32 . 12 CYS CB C 44.04 0.01 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants _Saveframe_category coupling_constants _Details . loop_ _Experiment_label NOESY DQF-COSY E-COSY C13-HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'ION-SELECTIVE LIGAND A22' _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 2 CYS H 2 CYS HA 9.0 . . 1.0 2 3JHNHA 3 TYR H 3 TYR HA 7.5 . . 1.0 3 3JHNHA 5 SER H 5 SER HA 9.0 . . 1.0 4 3JHNHA 6 LEU H 6 LEU HA 8.5 . . 1.0 5 3JHNHA 7 ARG H 7 ARG HA 8.5 . . 1.0 6 3JHNHA 9 ASP H 9 ASP HA 9.0 . . 1.0 7 3JHNHA 11 TYR H 11 TYR HA 8.0 . . 1.0 8 3JHNHA 12 CYS H 12 CYS HA 8.0 . . 1.0 stop_ save_