data_21076 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K725-D729) ; _BMRB_accession_number 21076 _BMRB_flat_file_name bmr21076.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 beta3 integrin peptide. Constrained by a lactam bond between K725 and D729 side-chains.' 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)' 21077 'NMR Structure of Lactam Constrained beta3-Integrin Cytoplasmic Domain Fragment (K728-D732)' 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 BLACB _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BLACB $BLACB stop_ _System_molecular_weight 2320.5028 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_BLACB _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BLACB _Molecular_mass 2320.5028 _Mol_thiol_state 'not present' _Details 'Lactam constraint between side-chains of K725 and D729' ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; HDRKEFADFEEERARAKW ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 HIS 2 723 ASP 3 724 ARG 4 725 LYS 5 726 GLU 6 727 PHE 7 728 ALA 8 729 ASP 9 730 PHE 10 731 GLU 11 732 GLU 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 $BLACB 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 $BLACB '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 $BLACB 6.6 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 2.3 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_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_High_resolution_1D_1H_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'High resolution 1D 1H' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_1D_1H_5 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_1D_1H_6 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_1D_1H_7 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_1D_1H_8 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_1D_1H_9 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _Sample_label $sample_1 save_ save_1D_1H_10 _Saveframe_category NMR_applied_experiment _Experiment_name '1D 1H' _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 0.0 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 NOESY' '2D 1H-1H TOCSY' '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 BLACB _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 HIS HA H 4.178 0.001 1 2 1 1 HIS HB2 H 3.184 0.003 2 3 1 1 HIS HB3 H 3.156 0.001 2 4 1 1 HIS HD2 H 7.110 0.01 1 5 1 1 HIS HE1 H 7.964 0.01 1 6 723 2 ASP HA H 4.679 0.002 1 7 723 2 ASP HB2 H 2.740 0.004 2 8 723 2 ASP HB3 H 2.698 0.01 2 9 724 3 ARG H H 8.703 0.01 1 10 724 3 ARG HA H 4.301 0.001 1 11 724 3 ARG HB2 H 1.937 0.002 2 12 724 3 ARG HB3 H 1.851 0.001 2 13 724 3 ARG HD2 H 3.182 0.003 1 14 724 3 ARG HD3 H 3.182 0.003 1 15 724 3 ARG HG2 H 1.702 0.001 2 16 724 3 ARG HG3 H 1.657 0.003 2 17 725 4 LYS H H 8.287 0.001 1 18 725 4 LYS HA H 4.204 0.002 1 19 725 4 LYS HB2 H 1.837 0.005 1 20 725 4 LYS HB3 H 1.837 0.005 1 21 725 4 LYS HD2 H 1.421 0.005 2 22 725 4 LYS HD3 H 1.568 0.002 2 23 725 4 LYS HE2 H 2.684 0.004 2 24 725 4 LYS HE3 H 3.565 0.002 2 25 725 4 LYS HG2 H 1.521 0.003 2 26 725 4 LYS HG3 H 1.233 0.003 2 27 725 4 LYS HZ H 8.123 0.001 1 28 726 5 GLU H H 8.617 0.003 1 29 726 5 GLU HA H 4.001 0.003 1 30 726 5 GLU HB2 H 1.935 0.004 1 31 726 5 GLU HB3 H 1.935 0.004 1 32 726 5 GLU HG2 H 2.218 0.002 2 33 726 5 GLU HG3 H 2.097 0.003 2 34 727 6 PHE H H 7.683 0.001 1 35 727 6 PHE HA H 4.452 0.002 1 36 727 6 PHE HB2 H 3.062 0.003 2 37 727 6 PHE HB3 H 3.181 0.001 2 38 727 6 PHE HD1 H 7.212 0.001 1 39 727 6 PHE HD2 H 7.212 0.001 1 40 727 6 PHE HE1 H 7.320 0.002 1 41 727 6 PHE HE2 H 7.320 0.002 1 42 728 7 ALA H H 8.255 0.003 1 43 728 7 ALA HA H 4.118 0.005 1 44 728 7 ALA HB H 1.441 0.002 1 45 729 8 ASP H H 8.610 0.002 1 46 729 8 ASP HA H 4.674 0.003 1 47 729 8 ASP HB2 H 2.799 0.001 2 48 729 8 ASP HB3 H 2.661 0.003 2 49 730 9 PHE H H 7.928 0.002 1 50 730 9 PHE HA H 4.505 0.001 1 51 730 9 PHE HB2 H 3.193 0.003 1 52 730 9 PHE HB3 H 3.193 0.003 1 53 730 9 PHE HD1 H 7.251 0.002 1 54 730 9 PHE HD2 H 7.251 0.002 1 55 730 9 PHE HE1 H 7.321 0.002 1 56 730 9 PHE HE2 H 7.321 0.002 1 57 731 10 GLU H H 8.263 0.003 1 58 731 10 GLU HA H 4.004 0.004 1 59 731 10 GLU HB2 H 1.989 0.001 1 60 731 10 GLU HB3 H 1.989 0.001 1 61 731 10 GLU HG2 H 2.172 0.002 1 62 731 10 GLU HG3 H 2.172 0.002 1 63 732 11 GLU H H 8.212 0.002 1 64 732 11 GLU HA H 4.106 0.001 1 65 732 11 GLU HB2 H 2.075 0.002 1 66 732 11 GLU HB3 H 2.075 0.002 1 67 732 11 GLU HG2 H 2.335 0.002 2 68 732 11 GLU HG3 H 2.278 0.004 2 69 733 12 GLU H H 8.113 0.002 1 70 733 12 GLU HA H 4.036 0.002 1 71 733 12 GLU HB2 H 2.045 0.002 1 72 733 12 GLU HB3 H 2.045 0.002 1 73 733 12 GLU HG2 H 2.259 0.003 2 74 733 12 GLU HG3 H 2.307 0.001 2 75 734 13 ARG H H 8.065 0.002 1 76 734 13 ARG HA H 4.009 0.005 1 77 734 13 ARG HB2 H 1.739 0.002 2 78 734 13 ARG HB3 H 1.688 0.001 2 79 734 13 ARG HD2 H 3.057 0.001 1 80 734 13 ARG HD3 H 3.057 0.001 1 81 734 13 ARG HG2 H 1.540 0.003 2 82 734 13 ARG HG3 H 1.457 0.002 2 83 735 14 ALA H H 7.931 0.002 1 84 735 14 ALA HA H 4.162 0.003 1 85 735 14 ALA HB H 1.453 0.002 1 86 736 15 ARG H H 7.863 0.002 1 87 736 15 ARG HA H 4.036 0.004 1 88 736 15 ARG HB2 H 1.806 0.002 1 89 736 15 ARG HB3 H 1.806 0.002 1 90 736 15 ARG HD2 H 3.148 0.001 1 91 736 15 ARG HD3 H 3.148 0.001 1 92 736 15 ARG HG2 H 1.687 0.001 2 93 736 15 ARG HG3 H 1.577 0.003 2 94 737 16 ALA H H 7.864 0.002 1 95 737 16 ALA HA H 4.168 0.002 1 96 737 16 ALA HB H 1.334 0.002 1 97 738 17 LYS H H 7.860 0.003 1 98 738 17 LYS HA H 4.119 0.001 1 99 738 17 LYS HB2 H 1.619 0.004 1 100 738 17 LYS HB3 H 1.619 0.004 1 101 738 17 LYS HD2 H 1.525 0.01 1 102 738 17 LYS HD3 H 1.525 0.01 1 103 738 17 LYS HE2 H 2.841 0.01 1 104 738 17 LYS HE3 H 2.841 0.01 1 105 738 17 LYS HG2 H 1.142 0.002 2 106 738 17 LYS HG3 H 1.218 0.002 2 107 739 18 TRP H H 7.827 0.003 1 108 739 18 TRP HA H 4.680 0.003 1 109 739 18 TRP HB2 H 3.356 0.003 2 110 739 18 TRP HB3 H 3.234 0.002 2 111 739 18 TRP HD1 H 7.249 0.001 1 112 739 18 TRP HE3 H 7.670 0.002 1 113 739 18 TRP HH2 H 7.233 0.01 1 114 739 18 TRP HZ2 H 7.480 0.003 1 115 739 18 TRP HZ3 H 7.124 0.01 1 stop_ save_