data_17056 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Four-alpha-Helix Bundle with Designed Anesthetic Binding Pockets. Part II: Halothane Effects on Structure and Dynamics ; _BMRB_accession_number 17056 _BMRB_flat_file_name bmr17056.str _Entry_type new _Submission_date 2010-07-13 _Accession_date 2010-07-13 _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 Cui Tanxing . . 2 Bondarenko Vasyl . . 3 Ma Dejian . . 4 Canlas Christian . . 5 Brandon Nicole R. . 6 Johansson Jonas S. . 7 Xu Yan . . 8 Tang Pei . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count binding_constants 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-09-08 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Four-alpha-Helix Bundle with Designed Anesthetic Binding Pockets. Part II: Halothane Effects on Structure and Dynamics' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18310239 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cui Tanxing . . 2 Bondarenko Vasyl . . 3 Ma Dejian . . 4 Canlas Christian . . 5 Brandon Nicole R. . 6 Johansson Jonas S. . 7 Xu Yan . . 8 Tang Pei . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 94 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4464 _Page_last 4472 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Aa2/HLT complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Aa2 $Aa2 HLT $HLT 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_Aa2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Aa2 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 62 _Mol_residue_sequence ; MKKLREEAAKLFEEWKKLAE EAAKLLEGGGGGGGGELMKL CEEAAKKAEELFKLAEERLK KL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 LEU 5 ARG 6 GLU 7 GLU 8 ALA 9 ALA 10 LYS 11 LEU 12 PHE 13 GLU 14 GLU 15 TRP 16 LYS 17 LYS 18 LEU 19 ALA 20 GLU 21 GLU 22 ALA 23 ALA 24 LYS 25 LEU 26 LEU 27 GLU 28 GLY 29 GLY 30 GLY 31 GLY 32 GLY 33 GLY 34 GLY 35 GLY 36 GLU 37 LEU 38 MET 39 LYS 40 LEU 41 CYS 42 GLU 43 GLU 44 ALA 45 ALA 46 LYS 47 LYS 48 ALA 49 GLU 50 GLU 51 LEU 52 PHE 53 LYS 54 LEU 55 ALA 56 GLU 57 GLU 58 ARG 59 LEU 60 LYS 61 LYS 62 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-10 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 15021 Four-alpha-helix_bundle 100.00 62 100.00 100.00 8.56e-28 BMRB 15384 4HB 100.00 62 100.00 100.00 8.56e-28 PDB 2I7U "Structural And Dynamical Analysis Of A Four-Alpha-Helix Bundle With Designed Anesthetic Binding Pockets" 100.00 62 100.00 100.00 8.56e-28 PDB 2JST "Four-Alpha-Helix Bundle With Designed Anesthetic Binding Pockets Ii: Halothane Effects On Structure And Dynamics" 100.00 62 100.00 100.00 8.56e-28 stop_ save_ ############# # Ligands # ############# save_HLT _Saveframe_category ligand _Mol_type non-polymer _Name_common "HLT (2-BROMO-2-CHLORO-1,1,1-TRIFLUOROETHANE)" _BMRB_code . _PDB_code HLT _Molecular_mass 197.382 _Mol_charge 0 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:31:49 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons F1 F1 F . 0 . ? C2 C2 C . 0 . ? F2 F2 F . 0 . ? F3 F3 F . 0 . ? C1 C1 C . 0 . ? BR BR BR . 0 . ? CL CL CL . 0 . ? HC1 HC1 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 F1 C2 ? ? SING C2 F2 ? ? SING C2 F3 ? ? SING C2 C1 ? ? SING C1 BR ? ? SING C1 CL ? ? SING C1 HC1 ? ? stop_ _Mol_thiol_state 'not present' _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Aa2 . . . . . . 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 $Aa2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '0.3 ul increments of HLT were added' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $Aa2 500 uM . . 'natural abundance' DSS 0.4 % . . 'natural abundance' 'sodium azide' 0.02 % . . 'natural abundance' $HLT . mM 0 2.2 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_QSiteFinder _Saveframe_category software _Name QSiteFinder _Version . loop_ _Vendor _Address _Electronic_address 'Laurie, A. T., and R. M. Jackson. 2005' . . stop_ loop_ _Task 'binding site examination' 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-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _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 308 . K pH . . pH pressure 1 . atm stop_ save_