data_16419 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Local Perturbations by Ligand Binding of Hydrogen Deuterium Exchange Kinetics in a Four-helix Bundle Protein, Acyl Coenzyme A Binding Protein (ACBP) ; _BMRB_accession_number 16419 _BMRB_flat_file_name bmr16419.str _Entry_type original _Submission_date 2009-07-23 _Accession_date 2009-07-23 _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 Kragelund Birthe B. . 2 Knudsen Jens . . 3 Poulsen Flemming M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count chemical_rates 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-06 original author . stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Local perturbations by ligand binding of hydrogen deuterium exchange kinetics in a four-helix bundle protein, acyl coenzyme A binding protein (ACBP).' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 7623386 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kragelund B. B. . 2 Knudsen J. . . 3 Poulsen F. M. . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_name_full 'Journal of molecular biology' _Journal_volume 250 _Journal_issue 5 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 695 _Page_last 706 _Year 1995 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ACBP-palmitoyl-CoA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ACBP $ACBP palmitoyl-CoA $TH3 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_ACBP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ACBP _Molecular_mass 10043.79 _Mol_thiol_state 'not present' _Details 'acyl coenzyme A binding protein' ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; SQAEFDKAAEEVKHLKTKPA DEEMLFIYSHYKQATVGDIN TERPGMLDFKGKAKWDAWNE LKGTSKEDAMKAYIDKVEEL KKKYGI ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLN 3 ALA 4 GLU 5 PHE 6 ASP 7 LYS 8 ALA 9 ALA 10 GLU 11 GLU 12 VAL 13 LYS 14 HIS 15 LEU 16 LYS 17 THR 18 LYS 19 PRO 20 ALA 21 ASP 22 GLU 23 GLU 24 MET 25 LEU 26 PHE 27 ILE 28 TYR 29 SER 30 HIS 31 TYR 32 LYS 33 GLN 34 ALA 35 THR 36 VAL 37 GLY 38 ASP 39 ILE 40 ASN 41 THR 42 GLU 43 ARG 44 PRO 45 GLY 46 MET 47 LEU 48 ASP 49 PHE 50 LYS 51 GLY 52 LYS 53 ALA 54 LYS 55 TRP 56 ASP 57 ALA 58 TRP 59 ASN 60 GLU 61 LEU 62 LYS 63 GLY 64 THR 65 SER 66 LYS 67 GLU 68 ASP 69 ALA 70 MET 71 LYS 72 ALA 73 TYR 74 ILE 75 ASP 76 LYS 77 VAL 78 GLU 79 GLU 80 LEU 81 LYS 82 LYS 83 LYS 84 TYR 85 GLY 86 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2049 "acyl-coenzyme A binding protein" 100.00 86 100.00 100.00 4.33e-54 BMRB 2050 "acyl-coenzyme A binding protein" 100.00 86 100.00 100.00 4.33e-54 PDB 1ACA "Three-Dimensional Structure Of The Complex Between Acyl-Coenzyme A Binding Protein And Palmitoyl-Coenzyme A" 100.00 86 100.00 100.00 4.33e-54 PDB 1HB6 "Structure Of Bovine Acyl-Coa Binding Protein In Orthorhombic Crystal Form" 100.00 86 100.00 100.00 4.33e-54 PDB 1HB8 "Structure Of Bovine Acyl-Coa Binding Protein In Tetragonal Crystal Form" 100.00 86 100.00 100.00 4.33e-54 PDB 1NTI "Rdc-Refined Nmr Structure Of Bovine Acyl-Coenzyme A Binding Protein, Acbp" 100.00 86 100.00 100.00 4.33e-54 PDB 1NVL "Rdc-Refined Nmr Structure Of Bovine Acyl-Coenzyme A Binding Protein, Acbp, In Complex With Palmitoyl-Coenzyme A" 100.00 86 100.00 100.00 4.33e-54 PDB 2ABD "The Three-Dimensional Structure Of Acyl-Coenzyme A Binding Protein From Bovine Liver. Structural Refinement Using Heteronuclear" 100.00 86 100.00 100.00 4.33e-54 EMBL CAA44618 "acyl-CoA-binding protein /diazepam-binding inhibitor [synthetic construct]" 100.00 87 100.00 100.00 4.13e-54 GB AAA30495 "endozepine precursor [Bos taurus]" 100.00 87 100.00 100.00 4.13e-54 GB AAI14182 "Diazepam binding inhibitor (GABA receptor modulator, acyl-Coenzyme A binding protein) [Bos taurus]" 100.00 87 100.00 100.00 4.13e-54 GB AIM41257 "acyl-CoA-binding protein [Bubalus bubalis]" 100.00 87 98.84 98.84 4.54e-53 GB ELR45212 "Acyl-CoA-binding protein, partial [Bos mutus]" 97.67 84 100.00 100.00 2.35e-52 REF NP_001106792 "acyl-CoA-binding protein [Bos taurus]" 100.00 87 100.00 100.00 4.13e-54 REF XP_004004799 "PREDICTED: acyl-CoA-binding protein [Ovis aries]" 100.00 87 97.67 98.84 7.83e-53 REF XP_005910864 "PREDICTED: acyl-CoA-binding protein isoform X2 [Bos mutus]" 100.00 87 100.00 100.00 4.13e-54 REF XP_006040065 "PREDICTED: acyl-CoA-binding protein-like [Bubalus bubalis]" 100.00 87 100.00 100.00 4.13e-54 REF XP_006057227 "PREDICTED: acyl-CoA-binding protein [Bubalus bubalis]" 100.00 87 98.84 98.84 4.54e-53 SP P07107 "RecName: Full=Acyl-CoA-binding protein; Short=ACBP; AltName: Full=Diazepam-binding inhibitor; Short=DBI; AltName: Full=Endozepi" 100.00 87 100.00 100.00 4.13e-54 TPG DAA32604 "TPA: acyl-CoA-binding protein [Bos taurus]" 100.00 87 100.00 100.00 4.13e-54 stop_ save_ ############# # Ligands # ############# save_TH3 _Saveframe_category ligand _Mol_type non-polymer _Name_common "TH3 (TRANS DELTA2 PALMITENOYL-COENZYMEA)" _BMRB_code . _PDB_code TH3 _Molecular_mass 1003.927 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Nov 4 13:24:49 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? S6 S6 S . 0 . ? C7 C7 C . 0 . ? O7 O7 O . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C17 C17 C . 0 . ? C18 C18 C . 0 . ? C19 C19 C . 0 . ? C20 C20 C . 0 . ? C21 C21 C . 0 . ? C22 C22 C . 0 . ? C7P C7P C . 0 . ? N8P N8P N . 0 . ? C9P C9P C . 0 . ? O9P O9P O . 0 . ? CAP CAP C . 0 . ? OAP OAP O . 0 . ? CBP CBP C . 0 . ? CDP CDP C . 0 . ? CEP CEP C . 0 . ? CCP CCP C . 0 . ? O6A O6A O . 0 . ? P2A P2A P . 0 . ? O4A O4A O . 0 . ? O5A O5A O . 0 . ? O3A O3A O . 0 . ? P1A P1A P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5B O5B O . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? C3B C3B C . 0 . ? O3B O3B O . 0 . ? P3B P3B P . 0 . ? O7A O7A O . 0 . ? O9A O9A O . 0 . ? O8A O8A O . 0 . ? O4B O4B O . 0 . ? C1B C1B C . 0 . ? N9A N9A N . 0 . ? C8A C8A C . 0 . ? N7A N7A N . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? C2B C2B C . 0 . ? O2B O2B O . 0 . ? H1C1 H1C1 H . 0 . ? H1C2 H1C2 H . 0 . ? H3 H3 H . 0 . ? H4C1 H4C1 H . 0 . ? H4C2 H4C2 H . 0 . ? H5C1 H5C1 H . 0 . ? H5C2 H5C2 H . 0 . ? H8 H8 H . 0 . ? H9 H9 H . 0 . ? H101 H101 H . 0 . ? H102 H102 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H12A H12A H . 0 . ? H12B H12B H . 0 . ? H13A H13A H . 0 . ? H13B H13B H . 0 . ? H14A H14A H . 0 . ? H14B H14B H . 0 . ? H151 H151 H . 0 . ? H152 H152 H . 0 . ? H161 H161 H . 0 . ? H162 H162 H . 0 . ? H171 H171 H . 0 . ? H172 H172 H . 0 . ? H181 H181 H . 0 . ? H182 H182 H . 0 . ? H191 H191 H . 0 . ? H192 H192 H . 0 . ? H201 H201 H . 0 . ? H202 H202 H . 0 . ? H211 H211 H . 0 . ? H212 H212 H . 0 . ? H71 H71 H . 0 . ? H72 H72 H . 0 . ? HN8 HN8 H . 0 . ? H10 H10 H . 0 . ? HO1 HO1 H . 0 . ? H131 H131 H . 0 . ? H132 H132 H . 0 . ? H133 H133 H . 0 . ? H141 H141 H . 0 . ? H142 H142 H . 0 . ? H143 H143 H . 0 . ? H121 H121 H . 0 . ? H122 H122 H . 0 . ? HOA5 HOA5 H . 0 . ? HOA2 HOA2 H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? H4B H4B H . 0 . ? H3B H3B H . 0 . ? HOA9 HOA9 H . 0 . ? HOA8 HOA8 H . 0 . ? H1B H1B H . 0 . ? H8A H8A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H2A H2A H . 0 . ? H2B H2B H . 0 . ? HO2A HO2A H . 0 . ? H22A H22A H . 0 . ? H22B H22B H . 0 . ? H22C H22C 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 C1 C2 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING C4 C5 ? ? SING C5 S6 ? ? SING S6 C7 ? ? DOUB C7 O7 ? ? SING C7 C8 ? ? DOUB C8 C9 ? ? SING C9 C10 ? ? SING C10 C11 ? ? SING C11 C12 ? ? SING C12 C13 ? ? SING C13 C14 ? ? SING C14 C15 ? ? SING C15 C16 ? ? SING C16 C17 ? ? SING C17 C18 ? ? SING C18 C19 ? ? SING C19 C20 ? ? SING C20 C21 ? ? SING C21 C22 ? ? SING C1 C7P ? ? SING C7P N8P ? ? SING N8P C9P ? ? DOUB C9P O9P ? ? SING C9P CAP ? ? SING CAP OAP ? ? SING CAP CBP ? ? SING CBP CDP ? ? SING CBP CEP ? ? SING CBP CCP ? ? SING CCP O6A ? ? SING O6A P2A ? ? DOUB P2A O4A ? ? SING P2A O5A ? ? SING P2A O3A ? ? SING O3A P1A ? ? DOUB P1A O1A ? ? SING P1A O2A ? ? SING P1A O5B ? ? SING O5B C5B ? ? SING C5B C4B ? ? SING C4B C3B ? ? SING C3B O3B ? ? SING O3B P3B ? ? DOUB P3B O7A ? ? SING P3B O9A ? ? SING P3B O8A ? ? SING C4B O4B ? ? SING O4B C1B ? ? SING C1B N9A ? ? SING C4A N9A ? ? SING N9A C8A ? ? DOUB C8A N7A ? ? SING N7A C5A ? ? SING C5A C6A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING N3A C4A ? ? DOUB C5A C4A ? ? SING C3B C2B ? ? SING C1B C2B ? ? SING C2B O2B ? ? SING C1 H1C1 ? ? SING C1 H1C2 ? ? SING N3 H3 ? ? SING C4 H4C1 ? ? SING C4 H4C2 ? ? SING C5 H5C1 ? ? SING C5 H5C2 ? ? SING C8 H8 ? ? SING C9 H9 ? ? SING C10 H101 ? ? SING C10 H102 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C12 H12A ? ? SING C12 H12B ? ? SING C13 H13A ? ? SING C13 H13B ? ? SING C14 H14A ? ? SING C14 H14B ? ? SING C15 H151 ? ? SING C15 H152 ? ? SING C16 H161 ? ? SING C16 H162 ? ? SING C17 H171 ? ? SING C17 H172 ? ? SING C18 H181 ? ? SING C18 H182 ? ? SING C19 H191 ? ? SING C19 H192 ? ? SING C20 H201 ? ? SING C20 H202 ? ? SING C21 H211 ? ? SING C21 H212 ? ? SING C7P H71 ? ? SING C7P H72 ? ? SING N8P HN8 ? ? SING CAP H10 ? ? SING OAP HO1 ? ? SING CDP H131 ? ? SING CDP H132 ? ? SING CDP H133 ? ? SING CEP H141 ? ? SING CEP H142 ? ? SING CEP H143 ? ? SING CCP H121 ? ? SING CCP H122 ? ? SING O5A HOA5 ? ? SING O2A HOA2 ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING C4B H4B ? ? SING C3B H3B ? ? SING O9A HOA9 ? ? SING O8A HOA8 ? ? SING C1B H1B ? ? SING C8A H8A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING C2A H2A ? ? SING C2B H2B ? ? SING O2B HO2A ? ? SING C22 H22A ? ? SING C22 H22B ? ? SING C22 H22C ? ? stop_ _Mol_thiol_state . _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 $ACBP cow 9913 Eukaryota Metazoa Bos taurus $TH3 cow 9913 Eukaryota Metazoa Bos taurus 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 $ACBP 'purified from the natural source' . . . . . $TH3 'purified from the natural source' . . . . . 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 $ACBP 2 mM 'natural abundance' 'potassium phosphate' 0.04 mM 'natural abundance' $TH3 2 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_PRONTO _Saveframe_category software _Name PRONTO _Version . loop_ _Vendor _Address _Electronic_address 'Kjur, Andersen and Poulsen' . . stop_ loop_ _Task processing 'data analysis' stop_ _Details . save_ save_MNMR _Saveframe_category software _Name MNMR _Version . loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _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_ ####################### # 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 6.65 . pH pressure 1 . atm stop_ save_