data_21078 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K729-D733) ; _BMRB_accession_number 21078 _BMRB_flat_file_name bmr21078.str _Entry_type original _Submission_date 2016-09-26 _Accession_date 2016-10-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Integrin-derived peptide with a lactam constraint between the side-chains of K729 and D733' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wegener K. L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 115 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-12 original BMRB . stop_ loop_ _Related_BMRB_accession_number _Relationship 21074 'Structure of the membrane proximal region of ITBG3 - residues 722-739' 21075 'NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K724-D728)' 21076 'NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K725-D729)' 21077 'NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K728-D732)' stop_ _Original_release_date 2016-10-12 save_ ############################# # Citation for this entry # ############################# save_citations _Saveframe_category entry_citation _Citation_full . _Citation_title ; The key position: influence of staple location on constrained peptide conformation and binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27722656 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Keeling K. L. . 2 Cho O. . . 3 Scanlon D. B. . 4 Booker G. W. . 5 Abell A. D. . 6 Wegener K. L. . stop_ _Journal_abbreviation 'Org. Biomol. Chem.' _Journal_name_full 'Organic and biomolecular chemistry' _Journal_volume . _Journal_issue . _Journal_ISSN 1477-0520 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BLACD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BLACD $BLACD stop_ _System_molecular_weight 2321.577 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BLACD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BLACD _Molecular_mass 2321.577 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; HDRKEFAKFEEDRARAKW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 . HIS 2 723 ASP 3 724 ARG 4 725 LYS 5 726 GLU 6 727 PHE 7 728 ALA 8 729 LYS 9 730 PHE 10 731 GLU 11 732 GLU 12 733 ASP 13 734 ARG 14 735 ALA 15 736 ARG 16 737 ALA 17 738 LYS 18 739 TRP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $BLACD 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 $BLACD 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '50mM potassium phosphate buffer pH6.1, 100mM NaCl,90% H2O, 10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $BLACD 5.5 mM 'natural abundance' DSS 100 uM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundannce' NaCl 100 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model Inova _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_High_resolution_1H_1D_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'High resolution 1H 1D' _Sample_label $sample_1 save_ save_1H_1D_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample_1 save_ save_1H_1D_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample_1 save_ save_1H_1D_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample_1 save_ save_1H_1D_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample_1 save_ save_1H_1D_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample_1 save_ save_1H_1D_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '25 degrees C' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.1 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details '15 degrees C' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.1 . pH pressure 1 . atm temperature 288 . K stop_ save_ save_sample_conditions_3 _Saveframe_category sample_conditions _Details '20 degrees C' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.1 . pH pressure 1 . atm temperature 293 . K stop_ save_ save_sample_conditions_4 _Saveframe_category sample_conditions _Details '30 degrees C' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.1 . pH pressure 1 . atm temperature 303 . K stop_ save_ save_sample_conditions_5 _Saveframe_category sample_conditions _Details '35 degrees C' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.1 . pH pressure 1 . atm temperature 308 . K stop_ save_ save_sample_conditions_6 _Saveframe_category sample_conditions _Details '40 degrees C' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.1 . pH pressure 1 . atm temperature 313 . K stop_ save_ save_sample_conditions_7 _Saveframe_category sample_conditions _Details '45 degrees C' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 100 . mM pH 6.1 . pH pressure 1 . atm temperature 318 . 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 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_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D DQF-COSY' 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 BLACD _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 1 723 2 ASP HA H 4.698 0.01 1 2 723 2 ASP HB2 H 2.682 0.01 1 3 724 3 ARG H H 8.743 0.004 1 4 724 3 ARG HA H 4.289 0.002 1 5 724 3 ARG HB2 H 1.907 0.003 2 6 724 3 ARG HB3 H 1.827 0.004 2 7 724 3 ARG HD2 H 3.172 0.005 1 8 724 3 ARG HD3 H 3.172 0.005 1 9 724 3 ARG HE H 7.320 0.01 1 10 724 3 ARG HG2 H 1.647 0.005 1 11 724 3 ARG HG3 H 1.647 0.005 1 12 725 4 LYS H H 8.481 0.001 1 13 725 4 LYS HA H 4.204 0.002 1 14 725 4 LYS HB2 H 1.825 0.002 1 15 725 4 LYS HB3 H 1.825 0.002 1 16 725 4 LYS HD2 H 1.691 0.01 1 17 725 4 LYS HD3 H 1.691 0.01 1 18 725 4 LYS HE2 H 2.999 0.01 1 19 725 4 LYS HE3 H 2.999 0.01 1 20 725 4 LYS HG2 H 1.464 0.003 2 21 725 4 LYS HG3 H 1.413 0.001 2 22 726 5 GLU H H 8.525 0.002 1 23 726 5 GLU HA H 4.165 0.002 1 24 726 5 GLU HB2 H 1.969 0.003 1 25 726 5 GLU HB3 H 1.969 0.003 1 26 726 5 GLU HG2 H 2.232 0.001 2 27 726 5 GLU HG3 H 2.154 0.001 2 28 727 6 PHE H H 8.165 0.002 1 29 727 6 PHE HA H 4.510 0.001 1 30 727 6 PHE HB2 H 3.184 0.003 2 31 727 6 PHE HB3 H 3.098 0.003 2 32 727 6 PHE HD1 H 7.219 0.001 1 33 727 6 PHE HD2 H 7.219 0.001 1 34 727 6 PHE HE1 H 7.325 0.01 1 35 727 6 PHE HE2 H 7.325 0.01 1 36 728 7 ALA H H 8.166 0.001 1 37 728 7 ALA HA H 4.246 0.003 1 38 728 7 ALA HB H 1.461 0.003 1 39 729 8 LYS H H 7.901 0.002 1 40 729 8 LYS HA H 4.195 0.003 1 41 729 8 LYS HB2 H 1.876 0.004 2 42 729 8 LYS HB3 H 1.842 0.002 2 43 729 8 LYS HD2 H 1.596 0.003 1 44 729 8 LYS HD3 H 1.596 0.003 1 45 729 8 LYS HE2 H 3.668 0.002 2 46 729 8 LYS HE3 H 2.594 0.003 2 47 729 8 LYS HG2 H 1.436 0.005 2 48 729 8 LYS HG3 H 1.202 0.005 2 49 729 8 LYS HZ H 8.113 0.002 1 50 730 9 PHE H H 8.101 0.002 1 51 730 9 PHE HA H 4.266 0.001 1 52 730 9 PHE HB2 H 3.139 0.002 2 53 730 9 PHE HB3 H 3.239 0.003 2 54 730 9 PHE HD1 H 7.229 0.002 1 55 730 9 PHE HD2 H 7.229 0.002 1 56 730 9 PHE HE1 H 7.326 0.002 1 57 730 9 PHE HE2 H 7.326 0.002 1 58 731 10 GLU H H 7.980 0.002 1 59 731 10 GLU HA H 3.895 0.002 1 60 731 10 GLU HB2 H 2.015 0.003 1 61 731 10 GLU HB3 H 2.015 0.003 1 62 731 10 GLU HG2 H 2.225 0.005 1 63 731 10 GLU HG3 H 2.225 0.005 1 64 732 11 GLU H H 8.229 0.001 1 65 732 11 GLU HA H 4.029 0.003 1 66 732 11 GLU HB2 H 2.059 0.001 2 67 732 11 GLU HB3 H 1.996 0.002 2 68 732 11 GLU HG2 H 2.293 0.002 2 69 732 11 GLU HG3 H 2.236 0.005 2 70 733 12 ASP H H 8.682 0.002 1 71 733 12 ASP HA H 4.552 0.003 1 72 733 12 ASP HB2 H 2.757 0.002 2 73 733 12 ASP HB3 H 2.698 0.004 2 74 734 13 ARG H H 7.750 0.002 1 75 734 13 ARG HA H 4.020 0.002 1 76 734 13 ARG HB2 H 1.666 0.002 2 77 734 13 ARG HB3 H 1.665 0.003 2 78 734 13 ARG HD2 H 2.992 0.003 2 79 734 13 ARG HD3 H 2.923 0.002 2 80 734 13 ARG HE H 7.335 0.01 1 81 734 13 ARG HG2 H 1.493 0.004 1 82 734 13 ARG HG3 H 1.493 0.004 1 83 735 14 ALA H H 7.751 0.003 1 84 735 14 ALA HA H 4.165 0.003 1 85 735 14 ALA HB H 1.464 0.003 1 86 736 15 ARG H H 7.839 0.001 1 87 736 15 ARG HA H 4.033 0.004 1 88 736 15 ARG HB2 H 1.834 0.002 2 89 736 15 ARG HB3 H 1.787 0.003 2 90 736 15 ARG HD2 H 3.160 0.002 1 91 736 15 ARG HD3 H 3.160 0.002 1 92 736 15 ARG HG2 H 1.694 0.002 2 93 736 15 ARG HG3 H 1.594 0.003 2 94 737 16 ALA H H 7.757 0.005 1 95 737 16 ALA HA H 4.168 0.002 1 96 737 16 ALA HB H 1.344 0.001 1 97 738 17 LYS H H 7.835 0.002 1 98 738 17 LYS HA H 4.123 0.002 1 99 738 17 LYS HB2 H 1.622 0.002 1 100 738 17 LYS HB3 H 1.622 0.002 1 101 738 17 LYS HD2 H 1.542 0.01 1 102 738 17 LYS HD3 H 1.542 0.01 1 103 738 17 LYS HE2 H 2.842 0.01 1 104 738 17 LYS HE3 H 2.842 0.01 1 105 738 17 LYS HG2 H 1.216 0.005 2 106 738 17 LYS HG3 H 1.127 0.01 2 107 739 18 TRP H H 7.834 0.003 1 108 739 18 TRP HA H 4.679 0.003 1 109 739 18 TRP HB2 H 3.359 0.003 2 110 739 18 TRP HB3 H 3.235 0.003 2 111 739 18 TRP HD1 H 7.247 0.002 1 112 739 18 TRP HE1 H 10.149 0.001 1 113 739 18 TRP HE3 H 7.669 0.005 1 114 739 18 TRP HH2 H 7.236 0.003 1 115 739 18 TRP HZ2 H 7.486 0.003 1 stop_ save_