data_17658 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the estrogen receptor-binding stapled peptide SP1 (Ac-HXILHXLLQDS-NH2) ; _BMRB_accession_number 17658 _BMRB_flat_file_name bmr17658.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" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-10-26 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 17657 'stapled peptide SP2' 17659 'stapled peptide SP6' stop_ _Original_release_date 2011-10-26 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 SP1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label stapled_peptide_SP1 $stapled_peptide_SP1 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_SP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common stapled_peptide_SP1 _Molecular_mass 937.104 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence XHXILHXLLQDSX loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 ACE 2 1 HIS 3 2 MK8 4 3 ILE 5 4 LEU 6 5 HIS 7 6 MK8 8 7 LEU 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_SP1 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_type _Vector_name $stapled_peptide_SP1 '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_SP1 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_SP1 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 'data analysis' 'structure solution' 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 'ionic strength' 50 . mM pH 5.5 . pH pressure 1 . atm temperature 298 . K 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_SP1 _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 2.02050 0.02 1 2 0 1 ACE H2 H 2.02050 0.02 1 3 0 1 ACE H3 H 2.02050 0.02 1 4 1 2 HIS H H 8.57097 0.02 1 5 1 2 HIS HA H 4.49069 0.02 1 6 1 2 HIS HB2 H 3.25206 0.02 2 7 1 2 HIS HB3 H 3.27214 0.02 2 8 1 2 HIS HD2 H 7.35658 0.02 1 9 1 2 HIS HE1 H 8.67660 0.02 1 10 2 3 MK8 HB H 1.81921 0.02 2 11 2 3 MK8 HB1 H 1.42206 0.02 1 12 2 3 MK8 HB1A H 1.42206 0.02 1 13 2 3 MK8 HB1B H 1.42206 0.02 1 14 2 3 MK8 HBA H 2.08352 0.02 2 15 2 3 MK8 HD H 1.65913 0.02 2 16 2 3 MK8 HDA H 1.94809 0.02 2 17 2 3 MK8 HE H 5.36599 0.02 1 18 2 3 MK8 HG H 1.19071 0.02 2 19 2 3 MK8 HGA H 1.65662 0.02 2 20 2 3 MK8 HN H 8.52990 0.02 1 21 3 4 ILE H H 8.20311 0.02 1 22 3 4 ILE HA H 3.80371 0.02 1 23 3 4 ILE HB H 1.98688 0.02 1 24 3 4 ILE HG12 H 1.21941 0.02 2 25 3 4 ILE HG13 H 1.59955 0.02 2 26 3 4 ILE HG2 H 0.88584 0.02 1 27 3 4 ILE HD1 H 0.88583 0.02 1 28 4 5 LEU H H 7.50676 0.02 1 29 4 5 LEU HA H 3.99290 0.02 1 30 4 5 LEU HB2 H 1.64668 0.02 2 31 4 5 LEU HB3 H 1.77845 0.02 2 32 4 5 LEU HG H 1.64668 0.02 1 33 4 5 LEU HD1 H 0.81622 0.02 2 34 4 5 LEU HD2 H 0.89223 0.02 2 35 5 6 HIS H H 7.53351 0.02 1 36 5 6 HIS HA H 4.29877 0.02 1 37 5 6 HIS HB2 H 3.28202 0.02 2 38 5 6 HIS HB3 H 3.42394 0.02 2 39 5 6 HIS HD2 H 7.30250 0.02 1 40 5 6 HIS HE1 H 8.66997 0.02 1 41 6 7 MK8 HB H 2.08383 0.02 2 42 6 7 MK8 HB1 H 1.34892 0.02 1 43 6 7 MK8 HB1A H 1.34892 0.02 1 44 6 7 MK8 HB1B H 1.34892 0.02 1 45 6 7 MK8 HD H 1.62482 0.02 2 46 6 7 MK8 HDA H 2.08159 0.02 2 47 6 7 MK8 HE H 5.46645 0.02 1 48 6 7 MK8 HN H 8.24615 0.02 1 49 7 8 LEU H H 8.04263 0.02 1 50 7 8 LEU HA H 4.00181 0.02 1 51 7 8 LEU HB2 H 1.47993 0.02 2 52 7 8 LEU HB3 H 1.83465 0.02 2 53 7 8 LEU HG H 1.83145 0.02 1 54 7 8 LEU HD1 H 0.80057 0.02 2 55 7 8 LEU HD2 H 0.80727 0.02 2 56 8 9 LEU H H 7.81141 0.02 1 57 8 9 LEU HA H 4.12073 0.02 1 58 8 9 LEU HB2 H 1.58907 0.02 2 59 8 9 LEU HB3 H 1.83556 0.02 2 60 8 9 LEU HG H 1.77006 0.02 1 61 8 9 LEU HD1 H 0.81756 0.02 2 62 8 9 LEU HD2 H 0.83466 0.02 2 63 9 10 GLN H H 7.88904 0.02 1 64 9 10 GLN HA H 4.19523 0.02 1 65 9 10 GLN HB2 H 1.97840 0.02 2 66 9 10 GLN HB3 H 2.12884 0.02 2 67 9 10 GLN HG2 H 2.30736 0.02 2 68 9 10 GLN HG3 H 2.30736 0.02 2 69 9 10 GLN HE21 H 6.85870 0.02 2 70 9 10 GLN HE22 H 7.46841 0.02 2 71 10 11 ASP H H 8.25773 0.02 1 72 10 11 ASP HA H 4.70684 0.02 1 73 10 11 ASP HB2 H 2.85290 0.02 2 74 10 11 ASP HB3 H 2.91364 0.02 2 75 11 12 SER H H 8.01880 0.02 1 76 11 12 SER HA H 4.37946 0.02 1 77 11 12 SER HB2 H 3.89353 0.02 2 78 11 12 SER HB3 H 3.95398 0.02 2 79 12 13 NH2 HN1 H 7.23675 0.02 2 80 12 13 NH2 HN2 H 7.41265 0.02 2 stop_ save_