data_20063 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF A MODEL PEPTIDE BOUND TO GROEL ; _BMRB_accession_number 20063 _BMRB_flat_file_name bmr20063.str _Entry_type new _Submission_date 2008-12-05 _Accession_date 2008-12-05 _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 Li Yali . . 2 Gao Xinfeng . . 3 Chen Lingling . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-02-14 update BMRB 'PDBj annotated the coordinate file' 2009-03-04 update BMRB 'complete entry citation' 2009-02-16 update BMRB 'update entry citation' 2009-02-09 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'GroEL Recognizes an Amphipathic Helix and Binds to the Hydrophobic Side' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19074438 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Li Yali . . 2 Gao Xinfeng . . 3 Chen Lingling . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_volume 284 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4324 _Page_last 4331 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Model Peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SBP_W2DP6V $SBP_W2DP6V 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_SBP_W2DP6V _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common SBP_W2DP6V _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence SDMTTVWGFLHX loop_ _Residue_seq_code _Residue_label 1 SER 2 ASP 3 MET 4 THR 5 THR 6 VAL 7 TRP 8 GLY 9 PHE 10 LEU 11 HIS 12 LPD stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_LPD _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common L-PROLINAMIDE _BMRB_code . _PDB_code LPD _Standard_residue_derivative LPD _Molecular_mass 114.146 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 19:43:05 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons O O O N 0 . ? C C C N 0 . ? N2 N2 N N 0 . ? CA CA C S 0 . ? N N N N 0 . ? CD CD C N 0 . ? CG CG C N 0 . ? CB CB C N 0 . ? HN21 HN21 H N 0 . ? HN22 HN22 H N 0 . ? HA HA H N 0 . ? H H H N 0 . ? HD3 HD3 H N 0 . ? HD2 HD2 H N 0 . ? HG3 HG3 H N 0 . ? HG2 HG2 H N 0 . ? HB2 HB2 H N 0 . ? HB3 HB3 H 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 DOUB O C ? ? SING C N2 ? ? SING C CA ? ? SING N2 HN21 ? ? SING N2 HN22 ? ? SING CA N ? ? SING CA CB ? ? SING CA HA ? ? SING N CD ? ? SING N H ? ? SING CD CG ? ? SING CD HD3 ? ? SING CD HD2 ? ? SING CG CB ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING CB HB2 ? ? SING CB HB3 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $SBP_W2DP6V . . . . . . 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 $SBP_W2DP6V 'recombinant technology' . . . . . 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 _Isotopic_labeling $SBP_W2DP6V 2.0 mM 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version . loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'structure solution' 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_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 298 . K pH 6.1 . pH 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 external direct . . . 1 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 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 SBP_W2DP6V _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 SER HA H 4.15 . . 2 1 1 SER HB2 H 3.98 . . 3 1 1 SER HB3 H 3.99 . . 4 2 2 ASP H H 8.80 . . 5 2 2 ASP HA H 4.71 . . 6 2 2 ASP HB2 H 2.68 . . 7 2 2 ASP HB3 H 2.78 . . 8 3 3 MET H H 8.58 . . 9 3 3 MET HA H 4.53 . . 10 3 3 MET HB2 H 1.99 . . 11 3 3 MET HB3 H 2.11 . . 12 3 3 MET HE H 2.01 . . 13 3 3 MET HG2 H 2.53 . . 14 3 3 MET HG3 H 2.61 . . 15 4 4 THR H H 8.30 . . 16 4 4 THR HA H 4.29 . . 17 4 4 THR HB H 4.23 . . 18 4 4 THR HG2 H 1.19 . . 19 5 5 THR H H 8.07 . . 20 5 5 THR HA H 4.29 . . 21 5 5 THR HB H 4.23 . . 22 5 5 THR HG2 H 1.08 . . 23 6 6 VAL H H 7.98 . . 24 6 6 VAL HA H 4.04 . . 25 6 6 VAL HB H 2.01 . . 26 6 6 VAL HG1 H 0.84 . . 27 6 6 VAL HG2 H 0.86 . . 28 7 7 TRP H H 8.22 . . 29 7 7 TRP HA H 4.56 . . 30 7 7 TRP HB2 H 3.25 . . 31 7 7 TRP HB3 H 3.25 . . 32 7 7 TRP HD1 H 7.23 . . 33 7 7 TRP HE3 H 7.59 . . 34 7 7 TRP HH2 H 7.21 . . 35 7 7 TRP HZ2 H 7.41 . . 36 7 7 TRP HZ3 H 7.15 . . 37 8 8 GLY H H 8.21 . . 38 8 8 GLY HA2 H 3.76 . . 39 8 8 GLY HA3 H 3.86 . . 40 9 9 PHE H H 7.85 . . 41 9 9 PHE HA H 4.54 . . 42 9 9 PHE HB2 H 3.05 . . 43 9 9 PHE HB3 H 3.12 . . 44 9 9 PHE HD1 H 7.22 . . 45 9 9 PHE HD2 H 7.22 . . 46 9 9 PHE HE1 H 7.33 . . 47 9 9 PHE HE2 H 7.33 . . 48 9 9 PHE HZ H 7.25 . . 49 10 10 LEU H H 7.94 . . 50 10 10 LEU HA H 4.19 . . 51 10 10 LEU HB2 H 1.33 . . 52 10 10 LEU HB3 H 1.52 . . 53 10 10 LEU HD1 H 0.82 . . 54 10 10 LEU HD2 H 0.88 . . 55 10 10 LEU HG H 1.48 . . 56 11 11 HIS H H 8.19 . . 57 11 11 HIS HA H 4.89 . . 58 11 11 HIS HB2 H 2.89 . . 59 11 11 HIS HB3 H 3.11 . . 60 11 11 HIS HD1 H 8.42 . . 61 11 11 HIS HD2 H 7.03 . . 62 12 12 LPD HA H 4.39 . . 63 12 12 LPD HB2 H 1.95 . . 64 12 12 LPD HB3 H 2.27 . . 65 12 12 LPD HD2 H 3.52 . . 66 12 12 LPD HD3 H 3.57 . . 67 12 12 LPD HG2 H 1.97 . . 68 12 12 LPD HG3 H 1.98 . . stop_ save_