data_18542 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure and Binding Interface of the Cytosolic Tails of aXb2 Integrin ; _BMRB_accession_number 18542 _BMRB_flat_file_name bmr18542.str _Entry_type original _Submission_date 2012-06-21 _Accession_date 2012-06-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Myristoylated alpha X cytosolic tail in Dodecylphospholine micelles' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tan 'Suet Mien' . . 2 Tang 'Xiao Yan' . . 3 Patra Tanala A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 153 "13C chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-20 update BMRB 'update entry citation' 2012-08-23 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and binding interface of the cytosolic tails of X2 integrin.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22844534 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chua Geok-Lin . . 2 Tang Xiao-Yan . . 3 Patra 'Alok Tanala' . . 4 Tan Suet-Mien . . 5 Bhattacharjya Surajit . . stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 7 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e41924 _Page_last e41924 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Cytosolic Tails of aXb2 Integrin' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Cytosolic Tails of aXb2 Integrin' $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3960.458 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; KVGFFKRQYKEMMEEANGQI APENGTQTPSPPSEK ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 VAL 3 GLY 4 PHE 5 PHE 6 LYS 7 ARG 8 GLN 9 TYR 10 LYS 11 GLU 12 MET 13 MET 14 GLU 15 GLU 16 ALA 17 ASN 18 GLY 19 GLN 20 ILE 21 ALA 22 PRO 23 GLU 24 ASN 25 GLY 26 THR 27 GLN 28 THR 29 PRO 30 SER 31 PRO 32 PRO 33 SER 34 GLU 35 LYS 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 PDB 2LUV "Structure And Binding Interface Of The Cytosolic Tails Of Axb2 Integrin" 100.00 35 100.00 100.00 1.57e-15 DBJ BAB84873 "FLJ00114 protein [Homo sapiens]" 100.00 348 100.00 100.00 6.37e-15 GB AAA51620 "integrin alpha subunit precursor [Homo sapiens]" 100.00 1163 100.00 100.00 1.75e-14 GB AAA59180 "eukocyte adhesion glycoprotein precursor [Homo sapiens]" 100.00 1163 100.00 100.00 1.67e-14 GB AAH38237 "ITGAX protein [Homo sapiens]" 94.29 1169 96.97 100.00 1.23e-12 GB AAX29959 "integrin alpha X [synthetic construct]" 94.29 1170 96.97 100.00 1.21e-12 GB ABM83412 "integrin, alpha X (complement component 3 receptor 4 subunit) [synthetic construct]" 94.29 1169 96.97 100.00 1.23e-12 REF NP_000878 "integrin alpha-X isoform 2 precursor [Homo sapiens]" 100.00 1163 100.00 100.00 1.70e-14 REF NP_001273304 "integrin alpha-X isoform 1 precursor [Homo sapiens]" 94.29 1169 96.97 100.00 1.23e-12 REF XP_002826429 "PREDICTED: integrin alpha-X-like [Pongo abelii]" 74.29 288 100.00 100.00 1.89e-08 REF XP_003280513 "PREDICTED: integrin alpha-X [Nomascus leucogenys]" 74.29 1155 100.00 100.00 9.50e-08 REF XP_004057604 "PREDICTED: integrin alpha-X [Gorilla gorilla gorilla]" 100.00 1163 97.14 97.14 2.34e-13 SP P20702 "RecName: Full=Integrin alpha-X; AltName: Full=CD11 antigen-like family member C; AltName: Full=Leu M5; AltName: Full=Leukocyte " 100.00 1163 100.00 100.00 1.70e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 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 $entity 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_MYR-ALPHA-X _Saveframe_category sample _Sample_type solution _Details ; 0.7 mM MYR-ALPHA-X 200 mM Dodecylphosphocholine ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 200 mM '[U-99% 2H]' 'sodium phosphate' 10 mM 'natural abundance' D2O 10 % '[U-100% 2H]' dodeclyphosphocholine 200 mM 'natural abundance' H2O 90 % 'natural abundance' $entity 0.7 mM 'natural abundance' stop_ save_ save_MYR-ALPHA-X-D2O _Saveframe_category sample _Sample_type solution _Details ; 0.7 mM MYR-ALPHA-X 200 mM Dodecylphosphocholine ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling DPC 200 mM '[U-99% 2H]' 'sodium phosphate' 10 mM 'natural abundance' D2O 100 % '[U-100% 2H]' dodeclyphosphocholine 200 mM 'natural abundance' $entity 0.7 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'With actively shielded cryo probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $MYR-ALPHA-X save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $MYR-ALPHA-X save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $MYR-ALPHA-X-D2O save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $MYR-ALPHA-X-D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 308 . K pH 5.6 . pH pressure 1 . atm 'ionic strength' 0 . M 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 0.00 internal direct . . . 1.000000000 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 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 '2D 1H-1H NOESY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $MYR-ALPHA-X $MYR-ALPHA-X-D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Cytosolic Tails of aXb2 Integrin' _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 1 LYS HA H 4.486 0.001 1 2 1 1 LYS HB2 H 1.772 0.079 2 3 1 1 LYS HB3 H 1.772 0.079 2 4 1 1 LYS HG2 H 1.401 0.003 2 5 1 1 LYS HG3 H 1.401 0.003 2 6 1 1 LYS HD2 H 1.548 0.003 2 7 1 1 LYS HD3 H 1.548 0.003 2 8 1 1 LYS H H 7.312 0.002 1 9 1 1 LYS CA C 55.15 0.000 1 10 2 2 VAL H H 8.651 0.001 1 11 2 2 VAL HA H 3.971 0.007 1 12 2 2 VAL HG1 H 1.041 0.032 2 13 2 2 VAL HG2 H 1.041 0.032 2 14 2 2 VAL CA C 65.39 0.000 1 15 3 3 GLY H H 9.014 0.001 1 16 3 3 GLY HA2 H 3.814 0.004 2 17 3 3 GLY HA3 H 3.814 0.004 2 18 3 3 GLY CA C 50.82 0.000 1 19 4 4 PHE H H 7.829 0.002 1 20 4 4 PHE HA H 4.288 0.005 1 21 4 4 PHE HB2 H 2.957 0.178 2 22 4 4 PHE HB3 H 2.957 0.178 2 23 4 4 PHE HD1 H 6.697 0.002 3 24 4 4 PHE HD2 H 6.697 0.002 3 25 4 4 PHE HE1 H 7.074 0.002 3 26 4 4 PHE HE2 H 7.074 0.002 3 27 4 4 PHE CA C 61.89 0.000 1 28 5 5 PHE H H 7.706 0.001 1 29 5 5 PHE HA H 4.113 0.006 1 30 5 5 PHE HB2 H 3.115 0.050 2 31 5 5 PHE HB3 H 3.115 0.050 2 32 5 5 PHE HD1 H 7.313 0.002 3 33 5 5 PHE HD2 H 7.313 0.002 3 34 5 5 PHE HE1 H 7.359 0.002 3 35 5 5 PHE HE2 H 7.359 0.002 3 36 5 5 PHE CA C 60.90 0.000 1 37 6 6 LYS H H 8.272 0.002 1 38 6 6 LYS HA H 4.016 0.003 1 39 6 6 LYS HB2 H 1.771 0.069 2 40 6 6 LYS HB3 H 1.771 0.069 2 41 6 6 LYS HG2 H 1.392 0.000 2 42 6 6 LYS HG3 H 1.392 0.000 2 43 6 6 LYS HD2 H 1.586 0.000 2 44 6 6 LYS HD3 H 1.586 0.000 2 45 6 6 LYS HE2 H 2.917 0.000 2 46 6 6 LYS HE3 H 2.917 0.000 2 47 6 6 LYS CA C 58.65 0.000 5 48 7 7 ARG H H 7.908 0.002 1 49 7 7 ARG HA H 4.080 0.004 1 50 7 7 ARG HB2 H 1.827 0.003 2 51 7 7 ARG HB3 H 1.827 0.003 2 52 7 7 ARG HG2 H 1.620 0.064 2 53 7 7 ARG HG3 H 1.620 0.064 2 54 7 7 ARG HD2 H 3.170 0.002 2 55 7 7 ARG HD3 H 3.170 0.002 2 56 7 7 ARG HE H 7.444 0.000 1 57 7 7 ARG CA C 58.71 0.000 5 58 8 8 GLN H H 7.935 0.003 1 59 8 8 GLN HA H 4.080 0.004 1 60 8 8 GLN HB2 H 1.932 0.000 2 61 8 8 GLN HB3 H 1.932 0.000 2 62 8 8 GLN CA C 58.65 0.000 5 63 9 9 TYR H H 8.270 0.002 1 64 9 9 TYR HA H 4.076 0.014 1 65 9 9 TYR HB2 H 3.060 0.067 2 66 9 9 TYR HB3 H 3.060 0.067 2 67 9 9 TYR HD1 H 6.951 0.004 3 68 9 9 TYR HD2 H 6.951 0.004 3 69 9 9 TYR HE1 H 6.748 0.002 3 70 9 9 TYR HE2 H 6.748 0.002 3 71 9 9 TYR CA C 69.56 0.000 1 72 10 10 LYS H H 7.938 0.004 1 73 10 10 LYS HA H 3.822 0.004 1 74 10 10 LYS HG2 H 1.399 0.002 2 75 10 10 LYS HG3 H 1.399 0.002 2 76 10 10 LYS HD2 H 1.578 0.060 2 77 10 10 LYS HD3 H 1.578 0.060 2 78 10 10 LYS CA C 63.70 0.000 1 79 11 11 GLU H H 7.906 0.003 1 80 11 11 GLU HA H 4.018 0.002 1 81 11 11 GLU HG2 H 2.303 0.073 2 82 11 11 GLU HG3 H 2.303 0.073 2 83 11 11 GLU CA C 58.65 0.000 5 84 12 12 MET H H 8.022 0.003 5 85 12 12 MET HA H 4.194 0.002 5 86 12 12 MET HG2 H 2.588 0.064 5 87 12 12 MET HG3 H 2.588 0.064 5 88 12 12 MET CA C 56.90 0.000 5 89 13 13 MET H H 8.022 0.003 5 90 13 13 MET HA H 4.194 0.002 5 91 13 13 MET HG2 H 2.588 0.064 5 92 13 13 MET HG3 H 2.588 0.064 5 93 13 13 MET CA C 56.90 0.000 5 94 14 14 GLU H H 7.841 0.002 1 95 14 14 GLU HA H 4.175 0.004 1 96 14 14 GLU HG2 H 2.311 0.051 2 97 14 14 GLU HG3 H 2.311 0.051 2 98 14 14 GLU CA C 57.40 0.000 1 99 15 15 GLU H H 8.095 0.002 1 100 15 15 GLU HA H 4.181 0.005 1 101 15 15 GLU HB2 H 2.053 0.001 2 102 15 15 GLU HB3 H 2.053 0.001 2 103 15 15 GLU HG2 H 2.334 0.034 2 104 15 15 GLU HG3 H 2.334 0.034 2 105 15 15 GLU CA C 57.34 0.000 1 106 16 16 ALA H H 8.184 0.002 1 107 16 16 ALA HA H 4.236 0.003 1 108 16 16 ALA HB H 1.393 0.002 1 109 16 16 ALA CA C 52.95 0.000 1 110 17 17 ASN H H 8.204 0.003 1 111 17 17 ASN HA H 4.630 0.083 1 112 17 17 ASN HB2 H 2.806 0.03 2 113 17 17 ASN HB3 H 2.806 0.03 2 114 17 17 ASN CA C 55.15 0.000 1 115 18 18 GLY H H 8.185 0.002 1 116 18 18 GLY HA2 H 3.934 0.002 2 117 18 18 GLY HA3 H 3.934 0.002 2 118 18 18 GLY CA C 45.39 0.000 1 119 19 19 GLN H H 8.095 0.002 1 120 19 19 GLN HA H 4.331 0.003 1 121 19 19 GLN CA C 55.69 0.000 1 122 20 20 ILE H H 8.072 0.003 1 123 20 20 ILE HA H 4.140 0.005 1 124 20 20 ILE HB H 1.814 0.001 1 125 20 20 ILE HG12 H 1.292 0.141 2 126 20 20 ILE HG13 H 1.292 0.141 2 127 20 20 ILE HD1 H 0.871 0.001 1 128 20 20 ILE CA C 57.50 0.000 1 129 21 21 ALA H H 8.363 0.002 1 130 21 21 ALA HA H 4.588 0.010 1 131 21 21 ALA HB H 1.334 0.001 1 132 21 21 ALA CA C 50.43 0.000 1 133 22 22 PRO HA H 4.387 0.000 1 134 22 22 PRO HD2 H 3.644 0.000 2 135 22 22 PRO HD3 H 3.644 0.000 2 136 23 23 GLU H H 8.572 0.002 1 137 23 23 GLU HA H 4.222 0.002 1 138 23 23 GLU HB2 H 1.981 0.049 2 139 23 23 GLU HB3 H 1.981 0.049 2 140 23 23 GLU HG2 H 2.262 0.000 2 141 23 23 GLU HG3 H 2.262 0.000 2 142 23 23 GLU CA C 56.79 0.000 1 143 24 24 ASN H H 8.424 0.005 1 144 24 24 ASN HA H 4.702 0.003 1 145 24 24 ASN HB2 H 2.808 0.022 2 146 24 24 ASN HB3 H 2.808 0.022 2 147 25 25 GLY H H 8.334 0.002 1 148 25 25 GLY HA2 H 3.991 0.003 2 149 25 25 GLY HA3 H 3.991 0.003 2 150 25 25 GLY CA C 45.39 0.000 1 151 26 26 THR H H 8.025 0.005 1 152 26 26 THR HA H 4.319 0.005 1 153 26 26 THR HB H 4.192 0.000 1 154 26 26 THR HG2 H 1.160 0.002 1 155 26 26 THR CA C 61.83 0.000 1 156 27 27 GLN H H 8.415 0.001 1 157 27 27 GLN HA H 4.393 0.001 1 158 27 27 GLN HB2 H 1.979 0.052 2 159 27 27 GLN HB3 H 1.979 0.052 2 160 27 27 GLN HG2 H 2.301 0.031 2 161 27 27 GLN HG3 H 2.301 0.031 2 162 27 27 GLN CA C 55.58 0.000 1 163 28 28 THR H H 8.260 0.002 1 164 28 28 THR HA H 4.503 0.045 1 165 28 28 THR HB H 4.090 0.000 1 166 28 28 THR HG2 H 1.226 0.003 1 167 28 28 THR CA C 62.76 0.000 1 168 30 30 SER H H 8.404 0.002 1 169 30 30 SER HA H 4.703 0.000 1 170 30 30 SER HB2 H 3.734 0.000 2 171 30 30 SER HB3 H 3.734 0.000 2 172 33 33 SER H H 8.322 0.011 1 173 33 33 SER HA H 4.428 0.005 1 174 33 33 SER CA C 63.04 0.000 1 175 34 34 GLU H H 8.404 0.003 1 176 34 34 GLU HA H 4.315 0.004 1 177 34 34 GLU HB2 H 1.909 0.003 2 178 34 34 GLU HB3 H 1.909 0.003 2 179 34 34 GLU HG2 H 2.311 0.000 2 180 34 34 GLU HG3 H 2.311 0.000 2 181 34 34 GLU CA C 56.57 0.000 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 47 83 '57,62' '84,89' '85,90' '86,91' '87,92' '88,93' stop_ save_