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Receptor Information

>6a5w Chain A (length=228) 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
NHHHAEMLMSWRVNDHKFTPLLEEIWDV

Ligand ID

9R0

InChI

InChI=1S/C28H25Cl2N3O4S/c29-19-2-1-3-20(30)23(19)24-18(25(37-32-24)15-4-5-15)13-36-17-11-28(12-17)8-9-33(14-28)27-31-21-7-6-16(26(34)35)10-22(21)38-27/h1-3,6-7,10,15,17H,4-5,8-9,11-14H2,(H,34,35)/t17-,28+

InChIKey

NNWXFKHVPXSNGU-OOTKOPMESA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COC4CC5(C4)CCN(C5)c6nc7ccc(cc7s6)C(=O)O)Cl
CACTVS 3.385	OC(=O)c1ccc2nc(sc2c1)N3CC[C@]4(C[C@@H](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3
ACDLabs 12.01	c7c(Cl)c(c2noc(C1CC1)c2COC3CC6(C3)CN(c4sc5c(n4)ccc(c5)C(O)=O)CC6)c(cc7)Cl
CACTVS 3.385	OC(=O)c1ccc2nc(sc2c1)N3CC[C]4(C[CH](C4)OCc5c(onc5c6c(Cl)cccc6Cl)C7CC7)C3

Formula

C28 H25 Cl2 N3 O4 S

Name

2-[2-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-6-azaspiro[3.4]octan-6-yl]-1,3-benzothiazole-6-carboxylic acid

ChEMBL

DrugBank

ZINC

PDB chain

6a5w 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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Structure summary

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PDB	6a5w Ligand binding and heterodimerization with retinoid X receptor alpha (RXR alpha ) induce farnesoid X receptor (FXR) conformational changes affecting coactivator binding
Resolution	2.88 Å
Binding residue (original residue number in PDB)	T270 L287 T288 M290 A291 M328 F329 I335 H344 H447 W454 F461 W469
Binding residue (residue number reindexed from 1)	T27 L44 T45 M47 A48 M85 F86 I92 H101 H204 W211 F218 W226
Annotation score	1

Enzyme Commision number

	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

PDB	RCSB:6a5w, PDBe:6a5w, PDBj:6a5w
PDBsum	6a5w
PubMed	30275017
UniProt	Q96RI1\|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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Structure of PDB 6a5w Chain A Binding Site BS02