data_11005 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of a bent alpha-helix ; _BMRB_accession_number 11005 _BMRB_flat_file_name bmr11005.str _Entry_type original _Submission_date 2007-08-03 _Accession_date 2007-08-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Synthetic 17-residue peptide' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Li . . 2 Morikis Dimitrios . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-12-03 update BMRB 'update terminal residues' 2010-05-25 update BMRB 'update entity name' 2008-07-03 update BMRB 'complete entry citation' 2007-10-08 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution structure of a bent alpha-helix' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17941649 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Li . . 2 Morikis Dimitrios . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 46 _Journal_issue 45 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 12959 _Page_last 12967 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Bent alpha-helix' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label alpha_helix $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 'Bent alpha-helix' _Molecular_mass 1925.152 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence XWEAQAREALAKEAQARAX loop_ _Residue_seq_code _Residue_label 1 ACE 2 TRP 3 GLU 4 ALA 5 GLN 6 ALA 7 ARG 8 GLU 9 ALA 10 LEU 11 ALA 12 LYS 13 GLU 14 ALA 15 GLN 16 ALA 17 ARG 18 ALA 19 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? O O O . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? N N N . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $entity . . . . . . 'Synthetic peptide' 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_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity . mM 2 3 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'data analysis' 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 Bruker _Model Avance _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_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 278 . K pH 5 . 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 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_ _Software_label $NMRView stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D DQF-COSY' '2D 1H-1H NOESY' 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 alpha_helix _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 2 2 TRP H H 8.237 0.005 1 2 2 2 TRP HA H 4.426 0.005 1 3 2 2 TRP HB2 H 3.350 0.005 1 4 2 2 TRP HB3 H 3.214 0.005 1 5 2 2 TRP HD1 H 7.310 0.005 1 6 2 2 TRP HE1 H 10.175 0.005 1 7 2 2 TRP HE3 H 7.453 0.005 1 8 2 2 TRP HZ2 H 7.438 0.005 1 9 2 2 TRP HZ3 H 7.080 0.005 1 10 2 2 TRP HH2 H 7.172 0.005 1 11 3 3 GLU H H 8.408 0.005 1 12 3 3 GLU HA H 3.678 0.005 1 13 3 3 GLU HB3 H 1.686 0.005 1 14 3 3 GLU HG2 H 1.836 0.005 2 15 3 3 GLU HG3 H 1.545 0.005 2 16 3 3 GLU HB2 H 1.510 0.005 1 17 4 4 ALA H H 8.141 0.005 1 18 4 4 ALA HA H 3.989 0.005 1 19 4 4 ALA HB H 1.363 0.005 1 20 5 5 GLN H H 8.010 0.005 1 21 5 5 GLN HA H 4.056 0.005 1 22 5 5 GLN HB2 H 2.055 0.005 1 23 5 5 GLN HB3 H 2.055 0.005 1 24 5 5 GLN HG2 H 2.409 0.005 2 25 5 5 GLN HG3 H 2.342 0.005 2 26 5 5 GLN HE21 H 7.539 0.005 2 27 5 5 GLN HE22 H 6.873 0.005 2 28 6 6 ALA H H 8.206 0.005 1 29 6 6 ALA HA H 4.168 0.005 1 30 6 6 ALA HB H 1.403 0.005 1 31 7 7 ARG H H 8.072 0.005 1 32 7 7 ARG HA H 4.043 0.005 1 33 7 7 ARG HB2 H 1.851 0.005 1 34 7 7 ARG HB3 H 1.851 0.005 1 35 7 7 ARG HG2 H 1.722 0.005 2 36 7 7 ARG HG3 H 1.552 0.005 2 37 7 7 ARG HD2 H 3.176 0.005 2 38 7 7 ARG HD3 H 3.128 0.005 2 39 7 7 ARG HE H 7.327 0.005 1 40 7 7 ARG HH11 H 6.922 0.005 4 41 7 7 ARG HH12 H 6.922 0.005 4 42 7 7 ARG HH21 H 6.497 0.005 4 43 7 7 ARG HH22 H 6.497 0.005 4 44 8 8 GLU H H 8.229 0.005 1 45 8 8 GLU HA H 4.113 0.005 1 46 8 8 GLU HB2 H 2.046 0.005 1 47 8 8 GLU HB3 H 2.046 0.005 1 48 8 8 GLU HG2 H 2.368 0.005 2 49 8 8 GLU HG3 H 2.281 0.005 2 50 9 9 ALA H H 8.084 0.005 1 51 9 9 ALA HA H 4.152 0.005 1 52 9 9 ALA HB H 1.456 0.005 1 53 10 10 LEU H H 7.932 0.005 1 54 10 10 LEU HA H 4.133 0.005 1 55 10 10 LEU HB2 H 1.768 0.005 2 56 10 10 LEU HB3 H 1.714 0.005 2 57 10 10 LEU HG H 1.574 0.005 1 58 10 10 LEU HD1 H 0.885 0.005 2 59 10 10 LEU HD2 H 0.861 0.005 2 60 11 11 ALA H H 7.963 0.005 1 61 11 11 ALA HA H 4.193 0.005 1 62 11 11 ALA HB H 1.448 0.005 1 63 12 12 LYS H H 8.140 0.005 1 64 12 12 LYS HA H 4.091 0.005 1 65 12 12 LYS HB2 H 1.871 0.005 1 66 12 12 LYS HB3 H 1.871 0.005 1 67 12 12 LYS HG2 H 1.548 0.005 2 68 12 12 LYS HG3 H 1.417 0.005 2 69 12 12 LYS HD2 H 1.652 0.005 1 70 12 12 LYS HD3 H 1.652 0.005 1 71 12 12 LYS HE2 H 2.942 0.005 1 72 12 12 LYS HE3 H 2.942 0.005 1 73 12 12 LYS HZ H 7.607 0.005 1 74 13 13 GLU H H 8.072 0.005 1 75 13 13 GLU HA H 4.181 0.005 1 76 13 13 GLU HB2 H 2.080 0.005 1 77 13 13 GLU HB3 H 2.080 0.005 1 78 13 13 GLU HG2 H 2.400 0.005 2 79 13 13 GLU HG3 H 2.292 0.005 2 80 14 14 ALA H H 8.113 0.005 1 81 14 14 ALA HA H 4.117 0.005 1 82 14 14 ALA HB H 1.446 0.005 1 83 15 15 GLN H H 8.080 0.005 1 84 15 15 GLN HA H 4.114 0.005 1 85 15 15 GLN HB2 H 2.082 0.005 1 86 15 15 GLN HB3 H 2.082 0.005 1 87 15 15 GLN HG2 H 2.454 0.005 2 88 15 15 GLN HG3 H 2.379 0.005 2 89 15 15 GLN HE21 H 7.560 0.005 2 90 15 15 GLN HE22 H 6.924 0.005 2 91 16 16 ALA H H 8.018 0.005 1 92 16 16 ALA HA H 4.187 0.005 1 93 16 16 ALA HB H 1.435 0.005 1 94 17 17 ARG H H 7.990 0.005 1 95 17 17 ARG HA H 4.199 0.005 1 96 17 17 ARG HB2 H 1.838 0.005 1 97 17 17 ARG HB3 H 1.838 0.005 1 98 17 17 ARG HG2 H 1.710 0.005 2 99 17 17 ARG HG3 H 1.626 0.005 2 100 17 17 ARG HD2 H 3.176 0.005 1 101 17 17 ARG HD3 H 3.176 0.005 1 102 17 17 ARG HE H 7.332 0.005 1 103 17 17 ARG HH11 H 6.930 0.005 4 104 17 17 ARG HH12 H 6.930 0.005 4 105 17 17 ARG HH21 H 6.492 0.005 4 106 17 17 ARG HH22 H 6.492 0.005 4 107 18 18 ALA H H 7.917 0.005 1 108 18 18 ALA HA H 4.187 0.005 1 109 18 18 ALA HB H 1.404 0.005 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 40 '41,42,43' '103,104,105,106' stop_ save_