data_17657 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the estrogen receptor-binding stapled peptide SP2 (Ac-HKXLHQXLQDS-NH2) ; _BMRB_accession_number 17657 _BMRB_flat_file_name bmr17657.str _Entry_type original _Submission_date 2011-05-20 _Accession_date 2011-05-20 _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 Phillips Chris . . 2 Bazin Richard . . 3 Bent Andrew . . 4 Davies Nichola . . 5 Moore Rob . . 6 Pannifer Andrew . . 7 Pickford Andrew . . 8 Prior Stephen . . 9 Read Christopher . . 10 Roberts Lee . . 11 Schade Markus . . 12 Scott Andrew . . 13 Brown David . . 14 Xu Bin . . 15 Irving Stephen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-26 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17658 'stapled peptide SP1' 17659 'stapled peptide SP6' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Design and structure of stapled peptides binding to estrogen receptors.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21612236 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Phillips Chris . . 2 Roberts Lee R. . 3 Schade Markus . . 4 Bazin Richard . . 5 Bent Andrew . . 6 Davies Nichola L. . 7 Moore Rob . . 8 Pannifer Andrew D. . 9 Pickford Andrew R. . 10 Prior Stephen H. . 11 Read Christopher M. . 12 Scott Andrew . . 13 Brown David G. . 14 Xu Bin . . 15 Irving Stephen L. . stop_ _Journal_abbreviation 'J. Am. Chem. Soc.' _Journal_name_full 'Journal of the American Chemical Society' _Journal_volume 133 _Journal_issue 25 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 9696 _Page_last 9699 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'stapled peptide SP2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label stapled_peptide_SP2 $stapled_peptide_SP2 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_stapled_peptide_SP2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common stapled_peptide_SP2 _Molecular_mass 838.916 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence XHKXLHQXLQDSX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 HIS 3 2 LYS 4 3 MK8 5 4 LEU 6 5 HIS 7 6 GLN 8 7 MK8 9 8 LEU 10 9 GLN 11 10 ASP 12 11 SER 13 12 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 . _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri May 27 13:56:35 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 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 . _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri May 27 13:58:23 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 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_ save_chem_comp_MK8 _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 2-methyl-L-norleucine _BMRB_code . _PDB_code MK8 _Standard_residue_derivative . _Molecular_mass 145.199 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri May 27 13:59:50 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? N N N . 0 . ? O O O . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CD CD C . 0 . ? CE CE C . 0 . ? CG CG C . 0 . ? CB1 CB1 C . 0 . ? O2 O2 O . 0 . ? HN HN H . 0 . ? HNA HNA H . 0 . ? HB HB H . 0 . ? HBA HBA H . 0 . ? HD HD H . 0 . ? HDA HDA H . 0 . ? HE HE H . 0 . ? HEA HEA H . 0 . ? HEB HEB H . 0 . ? HG HG H . 0 . ? HGA HGA H . 0 . ? HB1 HB1 H . 0 . ? HB1A HB1A H . 0 . ? HB1B HB1B H . 0 . ? H15 H15 H . 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 C CA ? ? SING C O2 ? ? SING N HN ? ? SING N HNA ? ? DOUB O C ? ? SING CA N ? ? SING CA CB ? ? SING CB HB ? ? SING CB HBA ? ? SING CD CG ? ? SING CD HD ? ? SING CD HDA ? ? SING CE CD ? ? SING CE HE ? ? SING CE HEA ? ? SING CE HEB ? ? SING CG CB ? ? SING CG HG ? ? SING CG HGA ? ? SING CB1 CA ? ? SING CB1 HB1 ? ? SING CB1 HB1A ? ? SING CB1 HB1B ? ? SING O2 H15 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $stapled_peptide_SP2 . . . . . . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $stapled_peptide_SP2 'chemical synthesis' . not applicable . 'not applicable' 'not applicable' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_water _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $stapled_peptide_SP2 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'phosphate buffer' 50 mM 'natural abundance' stop_ save_ save_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $stapled_peptide_SP2 5 mM 'natural abundance' D2O 100 % 'natural abundance' 'phosphate buffer' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRSwarm _Saveframe_category software _Name NMRSwarm _Version 0.1 loop_ _Vendor _Address _Electronic_address 'Andy Pickford' . andy.pickford@port.ac.uk stop_ loop_ _Task 'structure solution' 'data analysis' stop_ _Details 'Biomolecular structure determination from NOE data using swarm intelligence' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_Analysis _Saveframe_category software _Name 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 Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $water save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $water save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $water save_ save_2D_1H-1H_COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $D2O save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $D2O save_ save_2D_1H-1H_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details '50mM phosphate buffer pH5.5' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 5.5 . pH pressure 1 . atm 'ionic strength' 50 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'TMS at 0.000ppm' 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 TSP H 1 'methyl protons' ppm 0.000 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 TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $water $D2O stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name stapled_peptide_SP2 _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 0 1 ACE H1 H 2.02909 0.02 1 2 0 1 ACE H2 H 2.02909 0.02 1 3 0 1 ACE H3 H 2.02909 0.02 1 4 1 2 HIS H H 8.55692 0.02 1 5 1 2 HIS HA H 4.55262 0.02 1 6 1 2 HIS HB2 H 3.18575 0.02 2 7 1 2 HIS HB3 H 3.25899 0.02 2 8 1 2 HIS HD2 H 7.30675 0.02 1 9 1 2 HIS HE1 H 8.60225 0.02 1 10 2 3 LYS H H 8.52862 0.02 1 11 2 3 LYS HA H 4.16377 0.02 1 12 2 3 LYS HB2 H 1.81021 0.02 2 13 2 3 LYS HB3 H 1.84463 0.02 2 14 2 3 LYS HG2 H 1.38623 0.02 2 15 2 3 LYS HG3 H 1.48246 0.02 2 16 2 3 LYS HD2 H 1.68879 0.02 2 17 2 3 LYS HD3 H 1.68787 0.02 2 18 2 3 LYS HE2 H 2.98673 0.02 2 19 2 3 LYS HE3 H 2.99996 0.02 2 20 3 4 MK8 HB H 1.81551 0.02 2 21 3 4 MK8 HB1 H 1.44772 0.02 1 22 3 4 MK8 HB1A H 1.44772 0.02 1 23 3 4 MK8 HB1B H 1.44772 0.02 1 24 3 4 MK8 HBA H 2.01589 0.02 2 25 3 4 MK8 HD H 1.77274 0.02 2 26 3 4 MK8 HDA H 1.97697 0.02 2 27 3 4 MK8 HE H 5.33290 0.02 1 28 3 4 MK8 HG H 1.17348 0.02 2 29 3 4 MK8 HGA H 1.55543 0.02 2 30 3 4 MK8 HN H 8.29468 0.02 1 31 4 5 LEU H H 8.07836 0.02 1 32 4 5 LEU HA H 3.97088 0.02 1 33 4 5 LEU HB2 H 1.57000 0.02 2 34 4 5 LEU HB3 H 1.64701 0.02 2 35 4 5 LEU HG H 1.57000 0.02 1 36 4 5 LEU HD1 H 0.85343 0.02 2 37 4 5 LEU HD2 H 0.86595 0.02 2 38 5 6 HIS H H 8.01924 0.02 1 39 5 6 HIS HA H 4.27475 0.02 1 40 5 6 HIS HB2 H 3.39508 0.02 2 41 5 6 HIS HB3 H 3.39554 0.02 2 42 5 6 HIS HD2 H 7.28292 0.02 1 43 5 6 HIS HE1 H 8.59676 0.02 1 44 6 7 GLN H H 7.76142 0.02 1 45 6 7 GLN HA H 4.11759 0.02 1 46 6 7 GLN HB2 H 2.11106 0.02 2 47 6 7 GLN HB3 H 2.24570 0.02 2 48 6 7 GLN HG2 H 2.34007 0.02 2 49 6 7 GLN HG3 H 2.40965 0.02 2 50 6 7 GLN HE21 H 6.85660 0.02 2 51 6 7 GLN HE22 H 7.61036 0.02 2 52 7 8 MK8 HB H 1.57184 0.02 2 53 7 8 MK8 HB1 H 1.45701 0.02 1 54 7 8 MK8 HB1A H 1.45701 0.02 1 55 7 8 MK8 HB1B H 1.45701 0.02 1 56 7 8 MK8 HBA H 2.06412 0.02 2 57 7 8 MK8 HD H 1.69365 0.02 2 58 7 8 MK8 HDA H 2.07207 0.02 2 59 7 8 MK8 HE H 5.41919 0.02 1 60 7 8 MK8 HG H 1.37523 0.02 2 61 7 8 MK8 HGA H 1.35319 0.02 2 62 7 8 MK8 HN H 8.31548 0.02 1 63 8 9 LEU H H 7.89217 0.02 1 64 8 9 LEU HA H 4.13405 0.02 1 65 8 9 LEU HB2 H 1.54719 0.02 2 66 8 9 LEU HB3 H 1.73385 0.02 2 67 8 9 LEU HG H 1.74350 0.02 1 68 8 9 LEU HD1 H 0.82293 0.02 2 69 8 9 LEU HD2 H 0.83960 0.02 2 70 9 10 GLN H H 7.86048 0.02 1 71 9 10 GLN HA H 4.15888 0.02 1 72 9 10 GLN HB2 H 2.09850 0.02 2 73 9 10 GLN HB3 H 2.14283 0.02 2 74 9 10 GLN HG2 H 2.38818 0.02 2 75 9 10 GLN HG3 H 2.38818 0.02 2 76 9 10 GLN HE21 H 6.85615 0.02 2 77 9 10 GLN HE22 H 7.45188 0.02 2 78 10 11 ASP H H 8.17147 0.02 1 79 10 11 ASP HA H 4.68081 0.02 1 80 10 11 ASP HB2 H 2.72204 0.02 2 81 10 11 ASP HB3 H 2.83106 0.02 2 82 11 12 SER H H 8.07607 0.02 1 83 11 12 SER HA H 4.39027 0.02 1 84 11 12 SER HB2 H 3.90399 0.02 2 85 11 12 SER HB3 H 3.95588 0.02 2 86 12 13 NH2 HN1 H 7.21122 0.02 2 87 12 13 NH2 HN2 H 7.52367 0.02 2 stop_ save_