data_17433 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of the Integrin beta3(A711P,K716A) Transmembrane Segment ; _BMRB_accession_number 17433 _BMRB_flat_file_name bmr17433.str _Entry_type original _Submission_date 2011-01-27 _Accession_date 2011-01-27 _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 Schmidt Thomas . . 2 Ulmer Tobias S. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 38 "13C chemical shifts" 118 "15N chemical shifts" 38 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-21 update BMRB 'update entry citation' 2011-12-20 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Basic amino-acid side chains regulate transmembrane integrin signalling.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22178926 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim Chungho . . 2 Schmidt Thomas . . 3 Cho Eun-Gyung . . 4 Ye Feng . . 5 Ulmer Tobias S. . 6 Ginsberg Mark H. . stop_ _Journal_abbreviation Nature _Journal_name_full Nature _Journal_volume 481 _Journal_issue 7380 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 209 _Page_last 213 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Integrin beta3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Integrin_beta3 $Integrin_beta3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Integrin_beta3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Integrin_beta3 _Molecular_mass 4680.770 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 43 _Mol_residue_sequence ; PESPKGPDILVVLLSVMGAI LLIGLAPLLIWALLITIHDR KEF ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 685 PRO 2 686 GLU 3 687 SER 4 688 PRO 5 689 LYS 6 690 GLY 7 691 PRO 8 692 ASP 9 693 ILE 10 694 LEU 11 695 VAL 12 696 VAL 13 697 LEU 14 698 LEU 15 699 SER 16 700 VAL 17 701 MET 18 702 GLY 19 703 ALA 20 704 ILE 21 705 LEU 22 706 LEU 23 707 ILE 24 708 GLY 25 709 LEU 26 710 ALA 27 711 PRO 28 712 LEU 29 713 LEU 30 714 ILE 31 715 TRP 32 716 ALA 33 717 LEU 34 718 LEU 35 719 ILE 36 720 THR 37 721 ILE 38 722 HIS 39 723 ASP 40 724 ARG 41 725 LYS 42 726 GLU 43 727 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 PDB 2L91 "Structure Of The Integrin Beta3 (A711p,K716a) Transmembrane Segment" 100.00 43 100.00 100.00 2.20e-19 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Integrin_beta3 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 $Integrin_beta3 'recombinant technology' . Escherichia coli . pET44 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 $Integrin_beta3 0.5 mM '[U-100% 13C; U-100% 15N; U-80% 2H]' DHPC 350 mM 'natural abundance' POPC 105 mM 'natural abundance' HEPES 25 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_triple_resonance_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'triple resonance' _Sample_label $sample_1 save_ save_quant_j_correlation_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'quant j correlation' _Sample_label $sample_1 save_ save_quant_j_correlation_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'quant j correlation' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.025 . M pH 7.4 . pH pressure 1 . atm temperature 308.2 . 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 water C 13 protons ppm 4.684 internal indirect . . . 0.10132900 water H 1 protons ppm 4.684 internal direct . . . 1 water N 15 protons ppm 4.684 internal indirect . . . 0.25144954 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 'triple resonance' stop_ 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 Integrin_beta3 _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 1 686 2 GLU C C 176.100 0.300 1 2 686 2 GLU CA C 56.024 0.300 1 3 687 3 SER H H 8.517 0.020 1 4 687 3 SER CA C 56.220 0.300 1 5 687 3 SER CB C 62.812 0.300 1 6 687 3 SER N N 119.350 0.300 1 7 688 4 PRO C C 176.631 0.300 1 8 688 4 PRO CA C 62.752 0.300 1 9 688 4 PRO CB C 31.148 0.300 1 10 689 5 LYS H H 8.535 0.020 1 11 689 5 LYS C C 176.936 0.300 1 12 689 5 LYS CA C 55.425 0.300 1 13 689 5 LYS CB C 32.556 0.300 1 14 689 5 LYS N N 122.094 0.300 1 15 690 6 GLY H H 8.406 0.020 1 16 690 6 GLY CA C 44.928 0.300 1 17 690 6 GLY N N 109.838 0.300 1 18 691 7 PRO C C 176.445 0.300 1 19 691 7 PRO CA C 63.041 0.300 1 20 691 7 PRO CB C 30.991 0.300 1 21 692 8 ASP H H 8.195 0.020 1 22 692 8 ASP C C 177.560 0.300 1 23 692 8 ASP CA C 54.780 0.300 1 24 692 8 ASP CB C 40.745 0.300 1 25 692 8 ASP N N 120.384 0.300 1 26 693 9 ILE H H 8.348 0.020 1 27 693 9 ILE C C 177.042 0.300 1 28 693 9 ILE CA C 63.000 0.300 1 29 693 9 ILE CB C 36.781 0.300 1 30 693 9 ILE N N 122.217 0.300 1 31 694 10 LEU H H 8.265 0.020 1 32 694 10 LEU C C 178.565 0.300 1 33 694 10 LEU CA C 57.889 0.300 1 34 694 10 LEU CB C 40.171 0.300 1 35 694 10 LEU N N 121.322 0.300 1 36 695 11 VAL H H 7.749 0.020 1 37 695 11 VAL C C 179.193 0.300 1 38 695 11 VAL CA C 66.426 0.300 1 39 695 11 VAL CB C 30.422 0.300 1 40 695 11 VAL N N 118.276 0.300 1 41 696 12 VAL H H 7.960 0.020 1 42 696 12 VAL C C 177.546 0.300 1 43 696 12 VAL CA C 66.735 0.300 1 44 696 12 VAL CB C 30.261 0.300 1 45 696 12 VAL N N 121.999 0.300 1 46 697 13 LEU H H 8.546 0.020 1 47 697 13 LEU C C 178.874 0.300 1 48 697 13 LEU CA C 58.096 0.300 1 49 697 13 LEU CB C 40.609 0.300 1 50 697 13 LEU N N 119.281 0.300 1 51 698 14 LEU H H 8.602 0.020 1 52 698 14 LEU C C 178.874 0.300 1 53 698 14 LEU CA C 57.750 0.300 1 54 698 14 LEU CB C 40.640 0.300 1 55 698 14 LEU N N 117.805 0.300 1 56 699 15 SER H H 8.074 0.020 1 57 699 15 SER C C 175.556 0.300 1 58 699 15 SER CA C 62.961 0.300 1 59 699 15 SER CB C 62.342 0.300 1 60 699 15 SER N N 116.088 0.300 1 61 700 16 VAL H H 8.236 0.020 1 62 700 16 VAL C C 177.507 0.300 1 63 700 16 VAL CA C 66.312 0.300 1 64 700 16 VAL CB C 30.365 0.300 1 65 700 16 VAL N N 121.463 0.300 1 66 701 17 MET H H 8.323 0.020 1 67 701 17 MET C C 178.042 0.300 1 68 701 17 MET CA C 58.651 0.300 1 69 701 17 MET CB C 31.565 0.300 1 70 701 17 MET N N 117.540 0.300 1 71 702 18 GLY H H 8.718 0.020 1 72 702 18 GLY C C 174.016 0.300 1 73 702 18 GLY CA C 46.847 0.300 1 74 702 18 GLY N N 106.057 0.300 1 75 703 19 ALA H H 8.174 0.020 1 76 703 19 ALA C C 178.635 0.300 1 77 703 19 ALA CA C 55.187 0.300 1 78 703 19 ALA CB C 17.274 0.300 1 79 703 19 ALA N N 123.020 0.300 1 80 704 20 ILE H H 8.052 0.020 1 81 704 20 ILE C C 177.347 0.300 1 82 704 20 ILE CA C 64.904 0.300 1 83 704 20 ILE CB C 36.468 0.300 1 84 704 20 ILE N N 116.521 0.300 1 85 705 21 LEU H H 8.041 0.020 1 86 705 21 LEU C C 177.911 0.300 1 87 705 21 LEU CA C 57.654 0.300 1 88 705 21 LEU CB C 40.662 0.300 1 89 705 21 LEU N N 118.701 0.300 1 90 706 22 LEU H H 8.061 0.020 1 91 706 22 LEU C C 177.688 0.300 1 92 706 22 LEU CA C 57.904 0.300 1 93 706 22 LEU CB C 40.901 0.300 1 94 706 22 LEU N N 117.558 0.300 1 95 707 23 ILE H H 8.038 0.020 1 96 707 23 ILE C C 176.104 0.300 1 97 707 23 ILE CA C 64.090 0.300 1 98 707 23 ILE CB C 36.495 0.300 1 99 707 23 ILE N N 116.495 0.300 1 100 708 24 GLY H H 8.046 0.020 1 101 708 24 GLY C C 173.500 0.300 1 102 708 24 GLY CA C 46.134 0.300 1 103 708 24 GLY N N 103.089 0.300 1 104 709 25 LEU H H 7.990 0.020 1 105 709 25 LEU C C 178.993 0.300 1 106 709 25 LEU CA C 55.672 0.300 1 107 709 25 LEU CB C 41.626 0.300 1 108 709 25 LEU N N 115.722 0.300 1 109 710 26 ALA H H 8.227 0.020 1 110 710 26 ALA CA C 56.791 0.300 1 111 710 26 ALA CB C 15.391 0.300 1 112 710 26 ALA N N 121.053 0.300 1 113 711 27 PRO C C 177.492 0.300 1 114 711 27 PRO CA C 65.842 0.300 1 115 711 27 PRO CB C 30.360 0.300 1 116 712 28 LEU H H 7.017 0.020 1 117 712 28 LEU C C 178.157 0.300 1 118 712 28 LEU CA C 57.445 0.300 1 119 712 28 LEU CB C 40.640 0.300 1 120 712 28 LEU N N 115.323 0.300 1 121 713 29 LEU H H 8.094 0.020 1 122 713 29 LEU C C 178.343 0.300 1 123 713 29 LEU CA C 57.367 0.300 1 124 713 29 LEU CB C 40.588 0.300 1 125 713 29 LEU N N 118.529 0.300 1 126 714 30 ILE H H 8.206 0.020 1 127 714 30 ILE C C 177.042 0.300 1 128 714 30 ILE CA C 64.645 0.300 1 129 714 30 ILE CB C 36.207 0.300 1 130 714 30 ILE N N 117.799 0.300 1 131 715 31 TRP H H 8.304 0.020 1 132 715 31 TRP C C 176.909 0.300 1 133 715 31 TRP CA C 60.392 0.300 1 134 715 31 TRP CB C 28.540 0.300 1 135 715 31 TRP N N 121.089 0.300 1 136 716 32 ALA H H 8.326 0.020 1 137 716 32 ALA C C 179.962 0.300 1 138 716 32 ALA CA C 54.552 0.300 1 139 716 32 ALA CB C 17.190 0.300 1 140 716 32 ALA N N 118.580 0.300 1 141 717 33 LEU H H 8.203 0.020 1 142 717 33 LEU C C 178.290 0.300 1 143 717 33 LEU CA C 57.471 0.300 1 144 717 33 LEU CB C 40.849 0.300 1 145 717 33 LEU N N 118.999 0.300 1 146 718 34 LEU H H 8.377 0.020 1 147 718 34 LEU C C 179.405 0.300 1 148 718 34 LEU CA C 57.620 0.300 1 149 718 34 LEU CB C 40.536 0.300 1 150 718 34 LEU N N 119.549 0.300 1 151 719 35 ILE H H 8.109 0.020 1 152 719 35 ILE C C 177.878 0.300 1 153 719 35 ILE CA C 63.209 0.300 1 154 719 35 ILE CB C 36.468 0.300 1 155 719 35 ILE N N 117.025 0.300 1 156 720 36 THR H H 7.556 0.020 1 157 720 36 THR C C 176.206 0.300 1 158 720 36 THR CA C 65.347 0.300 1 159 720 36 THR CB C 68.388 0.300 1 160 720 36 THR N N 115.255 0.300 1 161 721 37 ILE H H 7.887 0.020 1 162 721 37 ILE C C 176.850 0.300 1 163 721 37 ILE CA C 62.948 0.300 1 164 721 37 ILE CB C 37.250 0.300 1 165 721 37 ILE N N 119.085 0.300 1 166 722 38 HIS H H 7.934 0.020 1 167 722 38 HIS C C 175.224 0.300 1 168 722 38 HIS CA C 57.237 0.300 1 169 722 38 HIS CB C 29.218 0.300 1 170 722 38 HIS N N 119.940 0.300 1 171 723 39 ASP H H 8.095 0.020 1 172 723 39 ASP C C 176.100 0.300 1 173 723 39 ASP CA C 54.394 0.300 1 174 723 39 ASP CB C 40.515 0.300 1 175 723 39 ASP N N 120.384 0.300 1 176 724 40 ARG H H 7.870 0.020 1 177 724 40 ARG C C 176.073 0.300 1 178 724 40 ARG CA C 55.698 0.300 1 179 724 40 ARG CB C 29.461 0.300 1 180 724 40 ARG N N 120.714 0.300 1 181 725 41 LYS H H 8.173 0.020 1 182 725 41 LYS C C 176.179 0.300 1 183 725 41 LYS CA C 55.855 0.300 1 184 725 41 LYS CB C 31.774 0.300 1 185 725 41 LYS N N 122.182 0.300 1 186 726 42 GLU H H 8.179 0.020 1 187 726 42 GLU C C 175.051 0.300 1 188 726 42 GLU CA C 55.933 0.300 1 189 726 42 GLU CB C 29.687 0.300 1 190 726 42 GLU N N 121.489 0.300 1 191 727 43 PHE H H 7.664 0.020 1 192 727 43 PHE CA C 58.642 0.300 1 193 727 43 PHE CB C 39.701 0.300 1 194 727 43 PHE N N 125.302 0.300 1 stop_ save_