Structure of PDB 6a5x Chain A Binding Site BS02

Receptor Information
>6a5x Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSG
HSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSP
DRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFAELLGRLTELRTF
NHHHAEMLMSWRVNDHKFTPLLEEIWDVQ
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 chain6a5x Chain A Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6a5x Ligand binding and heterodimerization with retinoid X receptor alpha (RXR alpha ) induce farnesoid X receptor (FXR) conformational changes affecting coactivator binding
Resolution2.6 Å
Binding residue
(original residue number in PDB)		L287 T288 H294 M328 F329 S332 I335 S342 G343 Y369 H447 W454 F461 W469
Binding residue
(residue number reindexed from 1)		L44 T45 H51 M85 F86 S89 I92 S99 G100 Y126 H204 W211 F218 W226
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:6a5x, PDBe:6a5x, PDBj:6a5x
PDBsum6a5x
PubMed30275017
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

[Back to BioLiP]