data_4456 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments for the cytoplasmic domain of aIIb integrin ; _BMRB_accession_number 4456 _BMRB_flat_file_name bmr4456.str _Entry_type original _Submission_date 1999-11-13 _Accession_date 1999-11-16 _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 Hwang P. M. . 2 Vogel Hans J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 131 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-06-19 original author . stop_ _Original_release_date 2000-06-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Hwang, P.M., and Vogel, H.J., "Structures of the Platelet Calcium- and Integrin-binding Protein and the alphaIIb-integrin Cytoplasmic Domain Suggest a Mechanism for Calcium-regulated Recognition; Homology Modeling and NMR Studies," J. Mol. Recognit. 13, 83-92 (2000). ; _Citation_title ; Structures of the Platelet Calcium- and Integrin-binding Protein and the alphaIIb-integrin Cytoplasmic Domain Suggest a Mechanism for Calcium-regulated Recognition; Homology Modeling and NMR Studies ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 20283154 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Hwang P. M. . 2 Vogel Hans J. . stop_ _Journal_abbreviation 'J. Mol. Recognit.' _Journal_name_full 'Journal of Molecular Recognition' _Journal_volume 13 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 83 _Page_last 92 _Year 2000 _Details . save_ ################################## # Molecular system description # ################################## save_system_aIIb _Saveframe_category molecular_system _Mol_system_name 'aIIb cytoplasmic domain' _Abbreviation_common aIIb _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label aIIb $aIIb stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_aIIb _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'integrin aIIb' _Abbreviation_common GPIIa _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; VLAMWKVGFFKRNRPPLEED DEEGE ; loop_ _Residue_seq_code _Residue_label 1 VAL 2 LEU 3 ALA 4 MET 5 TRP 6 LYS 7 VAL 8 GLY 9 PHE 10 PHE 11 LYS 12 ARG 13 ASN 14 ARG 15 PRO 16 PRO 17 LEU 18 GLU 19 GLU 20 ASP 21 ASP 22 GLU 23 GLU 24 GLY 25 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16496 AIIbTMCD 100.00 54 100.00 100.00 2.59e-08 BMRB 16497 Integrin_aIIb_transmembrane_segment,_b3_complexed 52.00 42 100.00 100.00 6.13e+00 PDB 1DPK "Solution Structure Of The Cytoplasmic Domain Of The Integrin Alpha-Iib Subunit" 80.00 20 100.00 100.00 5.71e-04 PDB 1M8O "Platelet Integrin Alfaiib-Beta3 Cytoplasmic Domain" 80.00 20 100.00 100.00 5.71e-04 PDB 1S4W "Nmr Structure Of The Cytoplasmic Domain Of Integrin Aiib In Dpc Micelles" 80.00 20 100.00 100.00 5.71e-04 PDB 2K1A "Bicelle-Embedded Integrin Alpha(Iib) Transmembrane Segment" 52.00 42 100.00 100.00 6.13e+00 PDB 2K9J "Integrin Alphaiib-Beta3 Transmembrane Complex" 52.00 42 100.00 100.00 6.13e+00 PDB 2KNC "Platelet Integrin Alfaiib-Beta3 Transmembrane-Cytoplasmic Heterocomplex" 100.00 54 100.00 100.00 2.59e-08 PDB 2MTP "The Structure Of Filamin Repeat 21 Bound To Integrin" 84.00 21 100.00 100.00 3.53e-05 DBJ BAG37735 "unnamed protein product [Homo sapiens]" 100.00 1039 100.00 100.00 3.07e-08 DBJ BAI46167 "integrin, alpha 2b [synthetic construct]" 100.00 1039 100.00 100.00 3.07e-08 EMBL CAA29987 "platelet glycoprotein IIb (648 AA) [Homo sapiens]" 100.00 648 100.00 100.00 3.24e-08 GB AAA52597 "glycoprotein IIb, partial [Homo sapiens]" 100.00 172 100.00 100.00 7.27e-08 GB AAA53150 "platelet Glycoprotein IIb (GPIIb), partial [Homo sapiens]" 100.00 1039 100.00 100.00 3.07e-08 GB AAA60114 "platelet membrane glycoprotein IIb [Homo sapiens]" 100.00 1039 100.00 100.00 3.13e-08 GB AAA65936 "glycoprotein IIb, partial [Papio cynocephalus]" 100.00 604 100.00 100.00 2.36e-08 GB AAI17444 "Integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) [Homo sapiens]" 100.00 1039 100.00 100.00 3.07e-08 REF NP_000410 "integrin alpha-IIb preproprotein [Homo sapiens]" 100.00 1039 100.00 100.00 3.07e-08 REF NP_001075262 "integrin alpha-IIb precursor [Equus caballus]" 60.00 1036 100.00 100.00 1.84e-01 REF XP_001114526 "PREDICTED: integrin alpha-IIb [Macaca mulatta]" 100.00 1039 100.00 100.00 2.03e-08 REF XP_001150497 "PREDICTED: integrin alpha-IIb isoform X2 [Pan troglodytes]" 100.00 1108 100.00 100.00 2.44e-08 REF XP_002827479 "PREDICTED: integrin alpha-IIb [Pongo abelii]" 100.00 1039 100.00 100.00 2.51e-08 SP P08514 "RecName: Full=Integrin alpha-IIb; AltName: Full=GPalpha IIb; Short=GPIIb; AltName: Full=Platelet membrane glycoprotein IIb; Alt" 100.00 1039 100.00 100.00 3.07e-08 SP P53711 "RecName: Full=Integrin alpha-IIb; AltName: Full=GPalpha IIb; Short=GPIIb; AltName: Full=Platelet membrane glycoprotein IIb; Alt" 100.00 604 100.00 100.00 2.36e-08 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $aIIb human 9606 Eukaryota Metazoa Homo sapiens 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 $aIIb '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 $aIIb 2.0 mM . TFE 45 % . stop_ save_ ############################ # Computer software used # ############################ save_nmrDraw _Saveframe_category software _Name nmrDraw _Version . _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _Sample_label . save_ save_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label . save_ save_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name NOESY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name DQF-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.6 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_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 _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 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_assigned_chemical_shifts_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name aIIb _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 . 1 VAL HA H 3.98 0.01 1 2 . 1 VAL HB H 2.08 0.01 1 3 . 1 VAL HG1 H 0.99 0.01 1 4 . 1 VAL HG2 H 0.99 0.01 1 5 . 2 LEU H H 7.76 0.01 1 6 . 2 LEU HA H 4.27 0.01 1 7 . 2 LEU HB2 H 1.66 0.01 4 8 . 2 LEU HB3 H 1.66 0.01 4 9 . 2 LEU HG H 1.66 0.01 4 10 . 2 LEU HD1 H 0.88 0.01 2 11 . 2 LEU HD2 H 0.96 0.01 2 12 . 3 ALA H H 7.63 0.01 1 13 . 3 ALA HA H 4.17 0.01 1 14 . 3 ALA HB H 1.14 0.01 1 15 . 4 MET H H 7.91 0.01 1 16 . 4 MET HA H 4.24 0.01 1 17 . 4 MET HB2 H 2.04 0.01 2 18 . 4 MET HB3 H 2.16 0.01 2 19 . 4 MET HG2 H 2.47 0.01 2 20 . 4 MET HG3 H 2.58 0.01 2 21 . 5 TRP H H 8.10 0.01 1 22 . 5 TRP HA H 4.50 0.01 1 23 . 5 TRP HB2 H 3.43 0.01 1 24 . 5 TRP HB3 H 3.43 0.01 1 25 . 5 TRP HD1 H 7.23 0.01 1 26 . 5 TRP HE1 H 9.70 0.01 1 27 . 5 TRP HE3 H 7.56 0.01 1 28 . 5 TRP HZ2 H 7.38 0.01 1 29 . 5 TRP HZ3 H 7.01 0.01 1 30 . 5 TRP HH2 H 7.10 0.01 1 31 . 6 LYS H H 7.97 0.01 1 32 . 6 LYS HA H 4.00 0.01 1 33 . 6 LYS HB2 H 1.90 0.01 1 34 . 6 LYS HB3 H 1.90 0.01 1 35 . 6 LYS HG2 H 1.33 0.01 2 36 . 6 LYS HG3 H 1.44 0.01 2 37 . 6 LYS HD2 H 1.67 0.01 1 38 . 6 LYS HD3 H 1.67 0.01 1 39 . 6 LYS HE2 H 2.94 0.01 1 40 . 6 LYS HE3 H 2.94 0.01 1 41 . 7 VAL H H 7.88 0.01 1 42 . 7 VAL HA H 3.95 0.01 1 43 . 7 VAL HB H 2.23 0.01 1 44 . 7 VAL HG1 H 0.99 0.01 2 45 . 7 VAL HG2 H 1.08 0.01 2 46 . 8 GLY H H 8.00 0.01 1 47 . 8 GLY HA2 H 3.85 0.01 2 48 . 8 GLY HA3 H 3.90 0.01 2 49 . 9 PHE H H 8.02 0.01 1 50 . 9 PHE HA H 4.21 0.01 1 51 . 9 PHE HB2 H 2.84 0.01 1 52 . 9 PHE HB3 H 2.84 0.01 1 53 . 9 PHE HD1 H 6.88 0.01 1 54 . 9 PHE HD2 H 6.88 0.01 1 55 . 9 PHE HE1 H 7.21 0.01 1 56 . 9 PHE HE2 H 7.21 0.01 1 57 . 10 PHE H H 8.02 0.01 1 58 . 10 PHE HA H 4.42 0.01 1 59 . 10 PHE HB2 H 3.07 0.01 2 60 . 10 PHE HB3 H 3.26 0.01 2 61 . 10 PHE HD1 H 7.31 0.01 1 62 . 10 PHE HD2 H 7.31 0.01 1 63 . 10 PHE HE1 H 7.37 0.01 1 64 . 10 PHE HE2 H 7.37 0.01 1 65 . 11 LYS H H 8.09 0.01 1 66 . 11 LYS HA H 4.19 0.01 1 67 . 11 LYS HB2 H 1.89 0.01 1 68 . 11 LYS HB3 H 1.89 0.01 1 69 . 11 LYS HG2 H 1.45 0.01 2 70 . 11 LYS HG3 H 1.55 0.01 2 71 . 11 LYS HD2 H 1.70 0.01 1 72 . 11 LYS HD3 H 1.70 0.01 1 73 . 11 LYS HE2 H 3.00 0.01 1 74 . 11 LYS HE3 H 3.00 0.01 1 75 . 12 ARG H H 7.87 0.01 1 76 . 12 ARG HA H 4.29 0.01 1 77 . 12 ARG HB2 H 1.80 0.01 2 78 . 12 ARG HB3 H 1.88 0.01 2 79 . 12 ARG HG2 H 1.65 0.01 1 80 . 12 ARG HG3 H 1.65 0.01 1 81 . 12 ARG HD2 H 3.15 0.01 1 82 . 12 ARG HD3 H 3.15 0.01 1 83 . 12 ARG HE H 7.39 0.01 1 84 . 12 ARG HH11 H 6.64 0.01 4 85 . 12 ARG HH12 H 6.64 0.01 4 86 . 12 ARG HH21 H 6.64 0.01 4 87 . 12 ARG HH22 H 6.64 0.01 4 88 . 13 ASN H H 8.07 0.01 1 89 . 13 ASN HA H 4.71 0.01 1 90 . 13 ASN HB2 H 2.58 0.01 2 91 . 13 ASN HB3 H 2.75 0.01 2 92 . 14 ARG H H 7.78 0.01 1 93 . 14 ARG HA H 4.63 0.01 1 94 . 14 ARG HB2 H 1.88 0.01 1 95 . 14 ARG HB3 H 1.88 0.01 1 96 . 14 ARG HG2 H 1.71 0.01 1 97 . 14 ARG HG3 H 1.71 0.01 1 98 . 14 ARG HD2 H 3.15 0.01 1 99 . 14 ARG HD3 H 3.15 0.01 1 100 . 14 ARG HE H 7.39 0.01 1 101 . 14 ARG HH11 H 6.64 0.01 4 102 . 14 ARG HH12 H 6.64 0.01 4 103 . 14 ARG HH21 H 6.64 0.01 4 104 . 14 ARG HH22 H 6.64 0.01 4 105 . 15 PRO HA H 4.60 0.01 1 106 . 15 PRO HB2 H 1.89 0.01 2 107 . 15 PRO HB3 H 2.34 0.01 2 108 . 15 PRO HG2 H 2.00 0.01 2 109 . 15 PRO HG3 H 2.09 0.01 2 110 . 15 PRO HD2 H 3.60 0.01 2 111 . 15 PRO HD3 H 3.79 0.01 2 112 . 16 PRO HA H 4.49 0.01 1 113 . 16 PRO HB2 H 2.04 0.01 2 114 . 16 PRO HB3 H 2.21 0.01 2 115 . 16 PRO HG2 H 2.04 0.01 1 116 . 16 PRO HG3 H 2.04 0.01 1 117 . 16 PRO HD2 H 3.60 0.01 2 118 . 16 PRO HD3 H 3.74 0.01 2 119 . 17 LEU H H 7.90 0.01 1 120 . 17 LEU HA H 4.39 0.01 1 121 . 17 LEU HB2 H 1.67 0.01 4 122 . 17 LEU HB3 H 1.67 0.01 4 123 . 17 LEU HG H 1.67 0.01 4 124 . 17 LEU HD1 H 0.92 0.01 2 125 . 17 LEU HD2 H 0.95 0.01 2 126 . 18 GLU H H 8.29 0.01 1 127 . 18 GLU HA H 4.33 0.01 1 128 . 18 GLU HB2 H 1.97 0.01 2 129 . 18 GLU HB3 H 2.12 0.01 2 130 . 18 GLU HG2 H 2.30 0.01 1 131 . 18 GLU HG3 H 2.30 0.01 1 stop_ save_