Structure of PDB 7trb Chain A Binding Site BS02

Receptor Information
>7trb Chain A (length=225) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTPDQQTLLHFIMDSYNKQRMPQEITNKIFSAEENFLILTEMATNHVQ
VLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSD
LLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQ
YIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHH
HAEMLMSWRVNDHKFTPLLCEIWDV
Ligand information
Ligand IDIUS
InChIInChI=1S/C35H41F4N3O4/c1-30(2,36)29-40-28(41-46-29)33-15-12-32(13-16-33,14-17-33)21-42(27(43)24-19-34(45,20-24)35(37,38)39)26-7-5-6-23(18-26)22-8-10-25(11-9-22)31(3,4)44/h5-11,18,24,44-45H,12-17,19-21H2,1-4H3/t24-,32-,33+,34+
InChIKeyAEMZJBZKICOPPC-OIFGHDHESA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)(O)c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5noc(n5)C(C)(C)F)C(=O)[C@H]6C[C@@](O)(C6)C(F)(F)F
OpenEye OEToolkits 2.0.7CC(C)(c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5nc(on5)C(C)(C)F)C(=O)C6CC(C6)(C(F)(F)F)O)O
ACDLabs 12.01CC(C)(O)c1ccc(cc1)c1cc(ccc1)N(CC12CCC(CC1)(CC2)c1nc(on1)C(C)(C)F)C(=O)C1CC(O)(C1)C(F)(F)F
CACTVS 3.385CC(C)(O)c1ccc(cc1)c2cccc(c2)N(CC34CCC(CC3)(CC4)c5noc(n5)C(C)(C)F)C(=O)[CH]6C[C](O)(C6)C(F)(F)F
FormulaC35 H41 F4 N3 O4
Name(1s,3s)-N-({4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octan-1-yl}methyl)-3-hydroxy-N-[4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]-3-(trifluoromethyl)cyclobutane-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7trb Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7trb Discovery of BMS-986339, a Pharmacologically Differentiated Farnesoid X Receptor Agonist for the Treatment of Nonalcoholic Steatohepatitis.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		N287 L291 M294 A295 H298 M332 S336 I339 F340 R355 I356 Y373 M454
Binding residue
(residue number reindexed from 1)		N37 L41 M44 A45 H48 M82 S86 I89 F90 R105 I106 Y123 M204
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
GO:0032052 bile acid binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0038183 bile acid signaling pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7trb, PDBe:7trb, PDBj:7trb
PDBsum7trb
PubMed35704802
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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