data_5020 ####################### # 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 5020 _BMRB_flat_file_name bmr5020.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" 19 "coupling constants" 9 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_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_D18 _Saveframe_category molecular_system _Mol_system_name 'ION-SELECTIVE LIGAND D18' _Abbreviation_common D18 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'ION-SELECTIVE LIGAND D18' $D18 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_D18 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'ION-SELECTIVE LIGAND D18' _Abbreviation_common D18 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence ; XCRWLRGDWRQCX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 CYS 3 ARG 4 TRP 5 LEU 6 ARG 7 GLY 8 ASP 9 TRP 10 ARG 11 GLN 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 $D18 . . . . . . 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 $D18 '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 $D18 3 mg/mL . 'phosphate buffer' 10 mM . H2O 95 % . D2O 5 % . stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_ _Saveframe_category software _Name X-PLOR _Version 3.8.5.1 loop_ _Task refinement stop_ _Details 'BRUNGER A. NILGES M. (KUSZWESKI J. CLORE G.M.), (CHEM.SHIFT.MODULE)' save_ 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 'data analysis' stop_ _Details 'HARE D. > BIOSYM > MSI' 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 'ionic strength' 10 . mM pH 6.50 . n/a pressure 1 . atm temperature 278.00 . 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 H2O C 13 protons ppm 4.8 . indirect . . . H2O H 1 protons ppm 4.8 . direct . . . 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 . 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 D18' _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 4.66 0.012 1 2 . 2 CYS CA C 54.45 0.003 1 3 . 2 CYS CB C 39.59 0.003 1 4 . 3 ARG CA C 52.11 0.003 1 5 . 3 ARG CB C 24.31 0.003 1 6 . 3 ARG HA H 4.37 0.012 1 7 . 4 TRP CA C 52.99 0.003 5 8 . 4 TRP CB C 26.57 0.003 5 9 . 4 TRP HA H 4.56 0.012 5 10 . 5 LEU CA C 53.27 0.003 1 11 . 5 LEU CB C 41.23 0.003 1 12 . 5 LEU HA H 4.30 0.012 1 13 . 6 ARG CA C 54.01 0.003 1 14 . 6 ARG CB C 24.75 0.003 1 15 . 6 ARG HA H 4.08 0.012 1 16 . 7 GLY CA C 42.87 0.003 1 17 . 7 GLY HA2 H 3.90 0.012 2 18 . 7 GLY HA3 H 3.66 0.012 2 19 . 8 ASP CA C 53.68 0.003 1 20 . 8 ASP CB C 37.13 0.003 1 21 . 8 ASP HA H 4.63 0.012 1 22 . 9 TRP CA C 49.86 0.003 5 23 . 9 TRP CB C 26.57 0.003 5 24 . 9 TRP HA H 4.60 0.012 5 25 . 10 ARG HA H 4.13 0.003 1 26 . 11 GLN HA H 4.26 0.003 1 27 . 11 GLN CA C 53.29 0.012 1 28 . 11 GLN CB C 31.42 0.012 1 29 . 12 CYS HA H 4.59 0.003 1 30 . 12 CYS CA C 53.02 0.012 1 31 . 12 CYS CB C 40.70 0.012 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 7,22 8,23 9,24 stop_ save_ ######################## # Coupling constants # ######################## save_J-values_set_1 _Saveframe_category coupling_constants _Details . loop_ _Experiment_label NOESY DQF-COSY stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name 'ION-SELECTIVE LIGAND D18' _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 3 ARG H 3 ARG HA 7.9 . . 1.0 2 3JHNHA 4 TRP H 4 TRP HA 6.6 . . 1.0 3 3JHNHA 5 LEU H 5 LEU HA 7.0 . . 1.0 4 3JHNHA 6 ARG H 6 ARG HA 6.4 . . 1.0 5 3JHNHA 8 ASP H 8 ASP HA 7.9 . . 1.0 6 3JHNHA 9 TRP H 9 TRP HA 7.3 . . 1.0 7 3JHNHA 10 ARG H 10 ARG HA 5.7 . . 1.0 8 3JHNHA 11 GLN H 11 GLN HA 5.7 . . 1.0 9 3JHNHA 12 CYS H 12 CYS HA 6.8 . . 1.0 stop_ save_