data_17990 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; STRUCTURES AND INTERACTIONS ANALYSES OF THE INTEGRIN ALPHA-M BETA-2 CYTOPLASMIC TAILS ; _BMRB_accession_number 17990 _BMRB_flat_file_name bmr17990.str _Entry_type original _Submission_date . _Accession_date . _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 Chua 'Geok Lin' . . 2 Tang 'Xiao Yan' . . 3 Amalraj Monalisa . . 4 Bhattacharjya Surajit . . 5 Tan 'Suet Mien' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 126 "13C chemical shifts" 22 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-02-14 update BMRB 'update entry citation' 2011-11-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_MAC-1_ALPHA_CYTOPLASMIC_TAIL _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structures and interaction analyses of integrin M2 cytoplasmic tails.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22052909 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chua Geok-Lin . . 2 Tang Xiao-Yan . . 3 Amalraj Monalisa . . 4 Tan Suet-Mien . . 5 Bhattacharjya Surajit . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 286 _Journal_issue 51 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 43842 _Page_last 43854 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'MYRISTOYLATED ALPHA M' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'MYRISTOYLATED ALPHA M' $MAC-1 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_MAC-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 2703.118 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 24 _Mol_residue_sequence ; KLGFFKRQYKDMMSEGGPPG AEPQ ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LEU 3 GLY 4 PHE 5 PHE 6 LYS 7 ARG 8 GLN 9 TYR 10 LYS 11 ASP 12 MET 13 MET 14 SER 15 GLU 16 GLY 17 GLY 18 PRO 19 PRO 20 GLY 21 ALA 22 GLU 23 PRO 24 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2LKE "Structures And Interaction Analyses Of The Integrin Alpha-M Beta-2 Cytoplasmic Tails" 100.00 24 100.00 100.00 2.25e-07 DBJ BAE91421 "unnamed protein product [Macaca fascicularis]" 100.00 227 100.00 100.00 4.73e-09 DBJ BAG10590 "integrin alpha-M precursor [synthetic construct]" 100.00 1152 100.00 100.00 6.94e-08 DBJ BAG54538 "unnamed protein product [Homo sapiens]" 100.00 558 100.00 100.00 1.12e-08 GB AAA59491 "leukocyte adhesion glycoprotein precursor [Homo sapiens]" 100.00 1152 100.00 100.00 7.49e-08 GB AAA59544 "glycoprotein Mac-1 [Homo sapiens]" 100.00 1153 100.00 100.00 7.08e-08 GB AAA59903 "neutrophil adherence receptor alpha-M subunit, partial [Homo sapiens]" 100.00 1145 100.00 100.00 8.08e-08 GB AAB24821 "leukocyte integrin alpha chain [Homo sapiens]" 100.00 1152 100.00 100.00 6.94e-08 GB AAH96346 "Integrin, alpha M (complement component 3 receptor 3 subunit) [Homo sapiens]" 100.00 1152 100.00 100.00 6.74e-08 REF NP_000623 "integrin alpha-M isoform 2 precursor [Homo sapiens]" 100.00 1152 100.00 100.00 6.94e-08 REF NP_001139280 "integrin alpha-M isoform 1 precursor [Homo sapiens]" 100.00 1153 100.00 100.00 7.08e-08 REF NP_001181863 "integrin alpha-M precursor [Pan troglodytes]" 100.00 1153 100.00 100.00 7.50e-08 REF XP_003280535 "PREDICTED: integrin alpha-M [Nomascus leucogenys]" 100.00 997 100.00 100.00 1.07e-07 REF XP_004692013 "PREDICTED: integrin alpha-M [Condylura cristata]" 58.33 1155 100.00 100.00 6.68e+00 SP P11215 "RecName: Full=Integrin alpha-M; AltName: Full=CD11 antigen-like family member B; AltName: Full=CR-3 alpha chain; AltName: Full=" 100.00 1152 100.00 100.00 6.94e-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 _Gene_mnemonic _Details $MAC-1 Human 9606 Eukaryota Metazoa Homo sapiens 'ITGAM (H. SAPIENS)' 'Homo sapiens integrin, alpha M (complement component 3 receptor 3 subunit) (ITGAM), transcript variant 2, mRNA' 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 _Details $MAC-1 'chemical synthesis' . . . . . 'PEPTIDE PURCHASED FROM GL BIOCHEM' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_MYR-ALPHA-M _Saveframe_category sample _Sample_type micelle _Details '0.7 mM MYR-ALPHA-M' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MAC-1 0.7 mM 'natural abundance' 'deuterated Dodecylphosphocholine' 200 mM '[U-99% 2H]' 'sodium phosphate' 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % '[U-99% 2H]' stop_ save_ save_MYR-ALPHA-M_D2O _Saveframe_category sample _Sample_type micelle _Details '0.7 mM MYR-ALPHA-M' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MAC-1 0.7 mM 'natural abundance' 'deuterated Dodecylphosphocholine' 200 mM '[U-99% 2H]' 'sodium phosphate' 10 mM 'natural abundance' D2O 100 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.11 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details 'WITH CRYOPROBE' 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-M save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $MYR-ALPHA-M save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $MYR-ALPHA-M_D2O save_ save_2D_1H-13C_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $MYR-ALPHA-M_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 2 K pH 5.6 0.01 pH pressure 1 . atm 'ionic strength' 10 . mM 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' Hz 30.95 internal direct . . . 1 DSS C 13 'methyl protons' Hz -394.78 internal indirect . . . 0.25144953 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 TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $MYR-ALPHA-M stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'MYRISTOYLATED ALPHA M' _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 4.464 0.001 1 2 1 1 LYS HB2 H 1.899 0.064 2 3 1 1 LYS HB3 H 1.723 0.064 2 4 1 1 LYS HG2 H 1.402 0.002 2 5 1 1 LYS HG3 H 1.402 0.002 2 6 1 1 LYS HD2 H 1.564 0.003 1 7 1 1 LYS HD3 H 1.564 0.003 1 8 1 1 LYS H H 7.292 0.000 1 9 1 1 LYS CA C 63.39 0.000 1 10 2 2 LEU H H 8.708 0.002 1 11 2 2 LEU HA H 4.286 0.001 1 12 2 2 LEU HB2 H 1.765 0.043 1 13 2 2 LEU HB3 H 1.765 0.043 1 14 2 2 LEU HG H 1.673 0.000 1 15 2 2 LEU HD1 H 0.928 0.027 2 16 2 2 LEU HD2 H 0.986 0.027 2 17 2 2 LEU CA C 57.14 0.000 1 18 3 3 GLY H H 8.955 0.002 1 19 3 3 GLY HA2 H 3.794 0.091 2 20 3 3 GLY HA3 H 3.984 0.091 2 21 3 3 GLY CA C 44.35 0.000 1 22 4 4 PHE H H 7.852 0.002 1 23 4 4 PHE HA H 4.297 0.006 1 24 4 4 PHE HB2 H 2.824 0.177 2 25 4 4 PHE HB3 H 3.178 0.177 2 26 4 4 PHE HD1 H 6.727 0.003 3 27 4 4 PHE HD2 H 6.727 0.003 3 28 4 4 PHE HE1 H 7.095 0.004 3 29 4 4 PHE HE2 H 7.095 0.004 3 30 4 4 PHE CA C 60.13 0.000 1 31 5 5 PHE H H 7.629 0.002 1 32 5 5 PHE HA H 4.142 0.003 1 33 5 5 PHE HB2 H 3.061 0.005 1 34 5 5 PHE HB3 H 3.061 0.005 1 35 5 5 PHE HD1 H 7.322 0.005 3 36 5 5 PHE HD2 H 7.322 0.005 3 37 5 5 PHE HE1 H 7.355 0.002 3 38 5 5 PHE HE2 H 7.355 0.002 3 39 5 5 PHE CA C 60.95 0.000 1 40 6 6 LYS H H 7.856 0.002 1 41 6 6 LYS HA H 4.047 0.011 1 42 6 6 LYS HG2 H 1.402 0.001 2 43 6 6 LYS HG3 H 1.402 0.001 2 44 6 6 LYS HD2 H 1.540 0.002 2 45 6 6 LYS HD3 H 1.540 0.002 2 46 6 6 LYS CA C 58.35 0.000 1 47 7 7 ARG H H 8.164 0.004 1 48 7 7 ARG HA H 4.043 0.007 1 49 7 7 ARG HB2 H 1.822 0.003 2 50 7 7 ARG HB3 H 1.822 0.003 2 51 7 7 ARG HG2 H 1.615 0.005 2 52 7 7 ARG HG3 H 1.615 0.005 2 53 7 7 ARG HD2 H 3.174 0.007 2 54 7 7 ARG HD3 H 3.174 0.007 2 55 7 7 ARG HE H 7.453 0.000 1 56 7 7 ARG CA C 58.57 0.000 1 57 8 8 GLN H H 7.941 0.006 1 58 8 8 GLN HA H 4.138 0.003 1 59 8 8 GLN HB2 H 2.050 0.094 2 60 8 8 GLN HB3 H 2.050 0.094 2 61 8 8 GLN HG2 H 2.298 0.000 2 62 8 8 GLN HG3 H 2.298 0.000 2 63 8 8 GLN CA C 57.09 0.000 1 64 9 9 TYR H H 8.148 0.005 1 65 9 9 TYR HA H 4.148 0.005 1 66 9 9 TYR HB2 H 2.972 0.069 2 67 9 9 TYR HB3 H 3.110 0.069 2 68 9 9 TYR HD1 H 6.959 0.004 3 69 9 9 TYR HD2 H 6.959 0.004 3 70 9 9 TYR HE1 H 6.751 0.003 3 71 9 9 TYR HE2 H 6.751 0.003 3 72 9 9 TYR CA C 60.92 0.000 1 73 10 10 LYS H H 7.971 0.003 1 74 10 10 LYS HA H 3.878 0.004 1 75 10 10 LYS HB2 H 1.869 0.005 2 76 10 10 LYS HB3 H 1.869 0.005 2 77 10 10 LYS HG2 H 1.437 0.044 2 78 10 10 LYS HG3 H 1.437 0.044 2 79 10 10 LYS HD2 H 1.675 0.003 2 80 10 10 LYS HD3 H 1.675 0.003 2 81 10 10 LYS CA C 63.72 0.000 1 82 11 11 ASP H H 8.133 0.002 1 83 11 11 ASP HA H 4.446 0.005 1 84 11 11 ASP HB2 H 2.676 0.005 2 85 11 11 ASP HB3 H 2.676 0.005 2 86 11 11 ASP CA C 55.09 0.000 1 87 12 12 MET H H 7.980 0.003 5 88 12 12 MET HA H 4.256 0.003 5 89 12 12 MET HB2 H 2.042 0.022 5 90 12 12 MET HB3 H 2.086 0.022 5 91 12 12 MET HG2 H 2.560 0.034 5 92 12 12 MET HG3 H 2.560 0.034 5 93 12 12 MET CA C 57.39 0.000 5 94 13 13 MET H H 7.980 0.003 5 95 13 13 MET HA H 4.256 0.004 5 96 13 13 MET HB2 H 2.042 0.022 5 97 13 13 MET HB3 H 2.086 0.022 5 98 13 13 MET HG2 H 2.560 0.034 5 99 13 13 MET HG3 H 2.560 0.034 5 100 13 13 MET CA C 57.39 0.000 5 101 14 14 SER CA C 58.62 0.000 1 102 14 14 SER H H 7.756 0.003 1 103 14 14 SER HA H 4.386 0.003 1 104 14 14 SER HB2 H 3.906 0.000 1 105 14 14 SER HB3 H 3.906 0.000 1 106 15 15 GLU H H 8.309 0.002 1 107 15 15 GLU HA H 4.323 0.004 1 108 15 15 GLU HB2 H 1.947 0.069 2 109 15 15 GLU HB3 H 2.096 0.069 2 110 15 15 GLU HG2 H 2.308 0.006 2 111 15 15 GLU HG3 H 2.308 0.006 2 112 15 15 GLU CA C 56.35 0.000 1 113 16 16 GLY H H 8.375 0.002 1 114 16 16 GLY HA2 H 3.962 0.002 2 115 16 16 GLY HA3 H 3.962 0.002 2 116 16 16 GLY CA C 44.49 0.000 1 117 17 17 GLY H H 8.046 0.003 1 118 17 17 GLY HA2 H 4.158 0.000 2 119 17 17 GLY HA3 H 4.158 0.000 2 120 17 17 GLY CA C 44.30 0.000 1 121 18 18 PRO HB2 H 2.300 0.031 1 122 18 18 PRO HB3 H 2.240 0.031 1 123 18 18 PRO HD2 H 3.635 0.003 2 124 18 18 PRO HD3 H 3.635 0.003 2 125 19 19 PRO HA H 4.428 0.004 1 126 19 19 PRO HB2 H 2.270 0.000 2 127 19 19 PRO HB3 H 2.270 0.000 2 128 19 19 PRO CA C 63.28 0.000 1 129 20 20 GLY H H 8.415 0.001 1 130 20 20 GLY HA2 H 3.894 0.003 2 131 20 20 GLY HA3 H 3.894 0.003 2 132 20 20 GLY CA C 45.15 0.000 1 133 21 21 ALA H H 8.002 0.002 1 134 21 21 ALA HA H 4.320 0.007 1 135 21 21 ALA HB H 1.341 0.000 1 136 21 21 ALA CA C 52.02 0.000 1 137 22 22 GLU H H 8.318 0.004 1 138 22 22 GLU HA H 4.562 0.000 1 139 22 22 GLU HB2 H 1.873 0.059 2 140 22 22 GLU HB3 H 2.024 0.059 2 141 22 22 GLU CA C 54.32 0.000 1 142 24 24 GLN H H 7.795 0.002 1 143 24 24 GLN HA H 4.466 0.000 1 144 24 24 GLN HB2 H 1.831 0.001 2 145 24 24 GLN HB3 H 1.831 0.001 2 146 24 24 GLN HG2 H 2.230 0.002 2 147 24 24 GLN HG3 H 2.230 0.002 2 148 24 24 GLN CA C 55.12 0.000 1 stop_ save_