data_21077 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K728-D732) ; _BMRB_accession_number 21077 _BMRB_flat_file_name bmr21077.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 'Lactam constrained integrin-derived peptide. Constrained by lactam bond between side-chains of K728 and D732.' 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" 120 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)' 21078 'NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K729-D733)' 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 BLACC _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BLACC $BLACC 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_BLACC _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BLACC _Molecular_mass 2384.719 _Mol_thiol_state 'not present' _Details 'A lactam bond exists between side-chains of K728 and D732' ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; HDRKEFKKFEDERARAKW ; 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 LYS 8 729 LYS 9 730 PHE 10 731 GLU 11 732 ASP 12 733 GLU 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 $BLACC 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 $BLACC 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _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 $BLACC 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_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger A. T. et.al.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . 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_CCPNmr_Analysis _Saveframe_category software _Name CCPNmr_Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 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_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample save_ save_2D_DQF-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample save_ save_High_resolutions_1H_1D_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'High resolutions 1H 1D' _Sample_label $sample save_ save_1H_1D_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample save_ save_1H_1D_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample save_ save_1H_1D_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample save_ save_1H_1D_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample save_ save_1H_1D_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample save_ save_1H_1D_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1H 1D' _Sample_label $sample 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 0.0 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name BLACC _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 4.705 0.001 1 2 723 2 ASP HB2 H 2.705 0.01 2 3 723 2 ASP HB3 H 2.755 0.01 2 4 724 3 ARG H H 8.795 0.01 1 5 724 3 ARG HA H 4.270 0.001 1 6 724 3 ARG HB2 H 1.938 0.002 2 7 724 3 ARG HB3 H 1.848 0.003 2 8 724 3 ARG HD2 H 3.182 0.002 1 9 724 3 ARG HD3 H 3.182 0.002 1 10 724 3 ARG HG2 H 1.665 0.005 1 11 724 3 ARG HG3 H 1.665 0.005 1 12 725 4 LYS H H 8.487 0.002 1 13 725 4 LYS HA H 4.180 0.003 1 14 725 4 LYS HB2 H 1.856 0.003 1 15 725 4 LYS HB3 H 1.856 0.003 1 16 725 4 LYS HD2 H 1.700 0.01 1 17 725 4 LYS HD3 H 1.700 0.01 1 18 725 4 LYS HE2 H 3.007 0.01 1 19 725 4 LYS HE3 H 3.007 0.01 1 20 725 4 LYS HG2 H 1.475 0.01 2 21 725 4 LYS HG3 H 1.426 0.001 2 22 726 5 GLU H H 8.488 0.002 1 23 726 5 GLU HA H 4.131 0.002 1 24 726 5 GLU HB2 H 1.973 0.002 1 25 726 5 GLU HB3 H 1.973 0.002 1 26 726 5 GLU HG2 H 2.135 0.004 2 27 726 5 GLU HG3 H 2.220 0.003 2 28 727 6 PHE H H 8.106 0.001 1 29 727 6 PHE HA H 4.524 0.002 1 30 727 6 PHE HB2 H 3.246 0.002 2 31 727 6 PHE HB3 H 3.100 0.002 2 32 727 6 PHE HD1 H 7.231 0.003 1 33 727 6 PHE HD2 H 7.231 0.003 1 34 727 6 PHE HE1 H 7.334 0.01 1 35 727 6 PHE HE2 H 7.334 0.01 1 36 728 7 LYS H H 7.894 0.003 1 37 728 7 LYS HA H 4.182 0.003 1 38 728 7 LYS HB2 H 1.915 0.004 2 39 728 7 LYS HB3 H 1.866 0.001 2 40 728 7 LYS HD2 H 1.595 0.002 2 41 728 7 LYS HD3 H 1.426 0.001 2 42 728 7 LYS HE2 H 3.660 0.002 2 43 728 7 LYS HE3 H 2.610 0.004 2 44 728 7 LYS HG2 H 1.203 0.004 1 45 728 7 LYS HG3 H 1.203 0.004 1 46 728 7 LYS HZ H 8.132 0.002 1 47 729 8 LYS H H 7.960 0.002 1 48 729 8 LYS HA H 4.005 0.001 1 49 729 8 LYS HB2 H 1.807 0.004 2 50 729 8 LYS HB3 H 1.734 0.004 2 51 729 8 LYS HD2 H 1.595 0.004 1 52 729 8 LYS HD3 H 1.595 0.004 1 53 729 8 LYS HE2 H 2.909 0.01 1 54 729 8 LYS HE3 H 2.909 0.01 1 55 729 8 LYS HG2 H 1.230 0.002 2 56 729 8 LYS HG3 H 1.401 0.003 2 57 730 9 PHE H H 7.623 0.002 1 58 730 9 PHE HA H 4.357 0.001 1 59 730 9 PHE HB2 H 3.155 0.002 1 60 730 9 PHE HB3 H 3.155 0.002 1 61 730 9 PHE HD1 H 7.245 0.003 1 62 730 9 PHE HD2 H 7.245 0.003 1 63 730 9 PHE HE1 H 7.331 0.01 1 64 730 9 PHE HE2 H 7.331 0.01 1 65 731 10 GLU H H 8.416 0.002 1 66 731 10 GLU HA H 3.911 0.002 1 67 731 10 GLU HB2 H 1.967 0.003 1 68 731 10 GLU HB3 H 1.967 0.003 1 69 731 10 GLU HG2 H 2.212 0.004 1 70 731 10 GLU HG3 H 2.212 0.004 1 71 732 11 ASP H H 8.845 0.002 1 72 732 11 ASP HA H 4.629 0.002 1 73 732 11 ASP HB2 H 2.796 0.001 1 74 732 11 ASP HB3 H 2.796 0.001 1 75 733 12 GLU H H 7.966 0.001 1 76 733 12 GLU HA H 4.142 0.004 1 77 733 12 GLU HB2 H 2.109 0.002 2 78 733 12 GLU HB3 H 2.054 0.001 2 79 733 12 GLU HG2 H 2.291 0.004 2 80 733 12 GLU HG3 H 2.412 0.004 2 81 734 13 ARG H H 7.802 0.001 1 82 734 13 ARG HA H 4.054 0.003 1 83 734 13 ARG HB2 H 1.776 0.003 2 84 734 13 ARG HB3 H 1.736 0.002 2 85 734 13 ARG HD2 H 3.041 0.002 1 86 734 13 ARG HD3 H 3.041 0.002 1 87 734 13 ARG HE H 7.341 0.01 1 88 734 13 ARG HG2 H 1.583 0.002 2 89 734 13 ARG HG3 H 1.520 0.004 2 90 735 14 ALA H H 7.911 0.001 1 91 735 14 ALA HA H 4.176 0.001 1 92 735 14 ALA HB H 1.476 0.002 1 93 736 15 ARG H H 7.755 0.001 1 94 736 15 ARG HA H 4.060 0.003 1 95 736 15 ARG HB2 H 1.827 0.004 2 96 736 15 ARG HB3 H 1.792 0.003 2 97 736 15 ARG HD2 H 3.150 0.001 1 98 736 15 ARG HD3 H 3.150 0.001 1 99 736 15 ARG HE H 7.334 0.003 1 100 736 15 ARG HG2 H 1.674 0.004 2 101 736 15 ARG HG3 H 1.587 0.004 2 102 737 16 ALA H H 7.868 0.001 1 103 737 16 ALA HA H 4.178 0.003 1 104 737 16 ALA HB H 1.341 0.001 1 105 738 17 LYS H H 7.888 0.001 1 106 738 17 LYS HA H 4.133 0.003 1 107 738 17 LYS HB2 H 1.628 0.004 1 108 738 17 LYS HB3 H 1.628 0.004 1 109 738 17 LYS HD2 H 1.533 0.004 1 110 738 17 LYS HD3 H 1.533 0.004 1 111 738 17 LYS HG2 H 1.231 0.003 2 112 738 17 LYS HG3 H 1.162 0.005 2 113 739 18 TRP H H 7.836 0.001 1 114 739 18 TRP HA H 4.684 0.001 1 115 739 18 TRP HB2 H 3.361 0.002 2 116 739 18 TRP HB3 H 3.242 0.002 2 117 739 18 TRP HD1 H 7.249 0.002 1 118 739 18 TRP HE1 H 10.155 0.003 1 119 739 18 TRP HE3 H 7.672 0.002 1 120 739 18 TRP HZ3 H 7.488 0.005 1 stop_ save_