data_17220 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Energetics by NMR: Site-specific binding in a positively cooperative system ; _BMRB_accession_number 17220 _BMRB_flat_file_name bmr17220.str _Entry_type original _Submission_date 2010-09-29 _Accession_date 2010-09-29 _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 Tochtrop Gregory P. . 2 Richter Klaus . . 3 Tang Changguo . . 4 Toner James J. . 5 Covey Douglas F. . 6 Cistola David P. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count chemical_rates 1 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-11-10 original author . stop_ _Original_release_date 2010-11-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Energetics by NMR: Site-specific binding in a positively cooperative system' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 11854486 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tochtrop Gregory P. . 2 Richter Klaus . . 3 Tang Changguo . . 4 Toner James J. . 5 Covey Douglas F. . 6 Cistola David P. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U.S.A.' _Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Journal_volume 99 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1847 _Page_last 1852 _Year 2002 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name BABP/GCH _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label BABP $BABP GCH $entity_GCH 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_BABP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common BABP _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 127 _Mol_residue_sequence ; AFTGKFEMESEKNYDEFMKL LGISSDVIEKARNFKIVTEV QQDGQDFTWSQHYSGGHTMT NKFTVGKESNIQTMGGKTFK ATVQMEGGKLVVNFPNYHQT SEIVGDKLVEVSTIGGVTYE RVSKRLA ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PHE 3 THR 4 GLY 5 LYS 6 PHE 7 GLU 8 MET 9 GLU 10 SER 11 GLU 12 LYS 13 ASN 14 TYR 15 ASP 16 GLU 17 PHE 18 MET 19 LYS 20 LEU 21 LEU 22 GLY 23 ILE 24 SER 25 SER 26 ASP 27 VAL 28 ILE 29 GLU 30 LYS 31 ALA 32 ARG 33 ASN 34 PHE 35 LYS 36 ILE 37 VAL 38 THR 39 GLU 40 VAL 41 GLN 42 GLN 43 ASP 44 GLY 45 GLN 46 ASP 47 PHE 48 THR 49 TRP 50 SER 51 GLN 52 HIS 53 TYR 54 SER 55 GLY 56 GLY 57 HIS 58 THR 59 MET 60 THR 61 ASN 62 LYS 63 PHE 64 THR 65 VAL 66 GLY 67 LYS 68 GLU 69 SER 70 ASN 71 ILE 72 GLN 73 THR 74 MET 75 GLY 76 GLY 77 LYS 78 THR 79 PHE 80 LYS 81 ALA 82 THR 83 VAL 84 GLN 85 MET 86 GLU 87 GLY 88 GLY 89 LYS 90 LEU 91 VAL 92 VAL 93 ASN 94 PHE 95 PRO 96 ASN 97 TYR 98 HIS 99 GLN 100 THR 101 SER 102 GLU 103 ILE 104 VAL 105 GLY 106 ASP 107 LYS 108 LEU 109 VAL 110 GLU 111 VAL 112 SER 113 THR 114 ILE 115 GLY 116 GLY 117 VAL 118 THR 119 TYR 120 GLU 121 ARG 122 VAL 123 SER 124 LYS 125 ARG 126 LEU 127 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 19843 entity_1 100.00 127 100.00 100.00 2.47e-86 PDB 1O1U "Human Ileal Lipid-Binding Protein (Ilbp) In Free Form" 99.21 127 100.00 100.00 1.60e-85 PDB 1O1V "Human Ileal Lipid-Binding Protein (Ilbp) In Complex With Cholyltaurine" 99.21 127 100.00 100.00 1.60e-85 PDB 2MM3 "Solution Nmr Structure Of The Ternary Complex Of Human Ileal Bile Acid-binding Protein With Glycocholate And Glycochenodeoxycho" 100.00 127 100.00 100.00 2.47e-86 DBJ BAI46829 "fatty acid binding protein 6, ileal [synthetic construct]" 100.00 177 100.00 100.00 1.14e-86 EMBL CAA62415 "15kDa protein (I-15P), bile acid-binding protein (I-BABP) [Homo sapiens]" 100.00 128 100.00 100.00 2.47e-86 GB AAB82751 "fatty acid binding protein 6 [Homo sapiens]" 100.00 128 100.00 100.00 2.47e-86 GB AAH22489 "FABP6 protein [Homo sapiens]" 100.00 128 98.43 98.43 2.76e-84 GB ABA12611 "ileal bile acid binding protein long isoform [Homo sapiens]" 100.00 177 100.00 100.00 1.14e-86 GB ADQ32819 "fatty acid binding protein 6, ileal (gastrotropin) [synthetic construct]" 100.00 128 98.43 98.43 2.76e-84 GB AIC54371 "FABP6, partial [synthetic construct]" 100.00 128 98.43 98.43 2.76e-84 REF NP_001035532 "gastrotropin isoform 1 [Homo sapiens]" 100.00 177 100.00 100.00 1.14e-86 REF NP_001124430 "gastrotropin isoform 1 [Homo sapiens]" 100.00 177 100.00 100.00 1.14e-86 REF NP_001436 "gastrotropin isoform 2 [Homo sapiens]" 100.00 128 100.00 100.00 2.47e-86 REF XP_001083748 "PREDICTED: gastrotropin isoform 1 [Macaca mulatta]" 100.00 128 97.64 99.21 1.64e-84 REF XP_001083965 "PREDICTED: gastrotropin isoform 3 [Macaca mulatta]" 100.00 151 97.64 99.21 1.40e-84 SP P51161 "RecName: Full=Gastrotropin; Short=GT; AltName: Full=Fatty acid-binding protein 6; AltName: Full=Ileal lipid-binding protein; Sh" 100.00 128 100.00 100.00 2.47e-86 stop_ save_ ############# # Ligands # ############# save_GCH _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'GLYCOCHOLIC ACID' _BMRB_code GCH _PDB_code GCH _Molecular_mass 465.623 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . 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 . ? C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? O1 O1 O . 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 . ? N N N . 0 . ? CA CA C . 0 . ? O2 O2 O . 0 . ? C23 C23 C . 0 . ? O3 O3 O . 0 . ? C24 C24 C . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? H12 H12 H . 0 . ? H1 H1 H . 0 . ? H10 H10 H . 0 . ? H11 H11 H . 0 . ? H9 H9 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H6 H6 H . 0 . ? H7 H7 H . 0 . ? H8 H8 H . 0 . ? H17 H17 H . 0 . ? H18 H18 H . 0 . ? H16 H16 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H14 H14 H . 0 . ? H41 H41 H . 0 . ? H42 H42 H . 0 . ? H40 H40 H . 0 . ? H35 H35 H . 0 . ? H33 H33 H . 0 . ? H34 H34 H . 0 . ? H31 H31 H . 0 . ? H32 H32 H . 0 . ? H30 H30 H . 0 . ? H29 H29 H . 0 . ? H19 H19 H . 0 . ? H20 H20 H . 0 . ? H21 H21 H . 0 . ? H27 H27 H . 0 . ? H28 H28 H . 0 . ? H25 H25 H . 0 . ? H26 H26 H . 0 . ? H24 H24 H . 0 . ? H22 H22 H . 0 . ? H23 H23 H . 0 . ? H36 H36 H . 0 . ? H37 H37 H . 0 . ? H38 H38 H . 0 . ? H39 H39 H . 0 . ? H43 H43 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 O ? ? SING C C1 ? ? SING C C5 ? ? SING C H12 ? ? SING O H1 ? ? SING C1 C2 ? ? SING C1 H10 ? ? SING C1 H11 ? ? SING C2 C3 ? ? SING C2 C7 ? ? SING C2 H9 ? ? SING C3 C4 ? ? SING C3 C6 ? ? SING C3 C10 ? ? SING C4 C5 ? ? SING C4 H4 ? ? SING C4 H5 ? ? SING C5 H2 ? ? SING C5 H3 ? ? SING C6 H6 ? ? SING C6 H7 ? ? SING C6 H8 ? ? SING C7 C8 ? ? SING C7 H17 ? ? SING C7 H18 ? ? SING C8 O1 ? ? SING C8 C9 ? ? SING C8 H16 ? ? SING O1 H13 ? ? SING C9 C10 ? ? SING C9 C14 ? ? SING C9 H15 ? ? SING C10 C11 ? ? SING C10 H14 ? ? SING C11 C12 ? ? SING C11 H41 ? ? SING C11 H42 ? ? SING C12 C13 ? ? SING C12 O3 ? ? SING C12 H40 ? ? SING C13 C14 ? ? SING C13 C17 ? ? SING C13 C23 ? ? SING C14 C15 ? ? SING C14 H35 ? ? SING C15 C16 ? ? SING C15 H33 ? ? SING C15 H34 ? ? SING C16 C17 ? ? SING C16 H31 ? ? SING C16 H32 ? ? SING C17 C18 ? ? SING C17 H30 ? ? SING C18 C19 ? ? SING C18 C20 ? ? SING C18 H29 ? ? SING C19 H19 ? ? SING C19 H20 ? ? SING C19 H21 ? ? SING C20 C21 ? ? SING C20 H27 ? ? SING C20 H28 ? ? SING C21 C22 ? ? SING C21 H25 ? ? SING C21 H26 ? ? SING C22 N ? ? DOUB C22 O2 ? ? SING N CA ? ? SING N H24 ? ? SING CA C24 ? ? SING CA H22 ? ? SING CA H23 ? ? SING C23 H36 ? ? SING C23 H37 ? ? SING C23 H38 ? ? SING O3 H39 ? ? SING C24 O4 ? ? DOUB C24 O5 ? ? SING O4 H43 ? ? 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 $BABP 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_name $BABP 'recombinant technology' . Escherichia coli . pMON-hIBABP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1M KOH or HCL were added to correct the pH' loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $entity_GCH . mM 0 10 '[U-13C; U-15N]' $BABP 1.85 mM . . 'natural abundance' 'potassium phosphate' 20 mM . . 'natural abundance' 'potassium chloride' 135 mM . . 'natural abundance' 'sodium chloride' 10 mM . . 'natural abundance' H2O 90 % . . 'natural abundance' D2O 10 % . . 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_HCACO_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HCACO' _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 pH 7.20 0.05 pH pressure ambient . atm temperature 293 . K stop_ save_