Structure of PDB 6a5z Chain H Binding Site BS02

Receptor Information
>6a5z Chain H (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKSGHS
DLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDR
QYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFAELLGRLTELRTFNH
HHAEMLMSWRVNDKFTPLLEEIWD
Ligand information
Ligand ID9R3
InChIInChI=1S/C29H27Cl2N3O4S/c30-20-5-2-6-21(31)24(20)25-19(27(38-33-25)15-7-8-15)14-37-26-17-3-1-4-18(26)13-34(12-17)29-32-22-10-9-16(28(35)36)11-23(22)39-29/h2,5-6,9-11,15,17-18,26H,1,3-4,7-8,12-14H2,(H,35,36)/t17-,18+,26-
InChIKeyLRGRHLPTAIKGDV-JSCPRHNGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4C5CCCC4CN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl
CACTVS 3.385OC(=O)c1ccc2nc(sc2c1)N3C[C@H]4CCC[C@@H](C3)[C@@H]4OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
ACDLabs 12.01OC(c1cc2c(cc1)nc(s2)N3CC4C(C(C3)CCC4)OCc5c(onc5c6c(cccc6Cl)Cl)C7CC7)=O
CACTVS 3.385OC(=O)c1ccc2nc(sc2c1)N3C[CH]4CCC[CH](C3)[CH]4OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4[C@@H]5CCC[C@H]4CN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl
FormulaC29 H27 Cl2 N3 O4 S
Name2-[(1R,5S)-9-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-3-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzothiazole-6-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain6a5z Chain H Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6a5z Ligand binding and heterodimerization with retinoid X receptor alpha (RXR alpha ) induce farnesoid X receptor (FXR) conformational changes affecting coactivator binding
Resolution2.95 Å
Binding residue
(original residue number in PDB)		M328 F329 I335 Y369 H447 W454 F461 W469
Binding residue
(residue number reindexed from 1)		M85 F86 I92 Y124 H202 W209 F215 W223
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6a5z, PDBe:6a5z, PDBj:6a5z
PDBsum6a5z
PubMed30275017
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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