Structure of PDB 5q0x Chain A Binding Site BS02

Receptor Information
>5q0x Chain A (length=222) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMAT
NHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKHSDL
LEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQY
IKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHH
AEMLMSWRVHKFTPLLCEIWDV
Ligand information
Ligand ID643
InChIInChI=1S/C29H25Cl2N3O4/c1-15(2)28-22(27(33-38-28)26-23(30)11-32-12-24(26)31)14-37-18-6-8-19(16(3)9-18)17-5-7-20-21(29(35)36)13-34(4)25(20)10-17/h5-13,15H,14H2,1-4H3,(H,35,36)
InChIKeyJTRRVYQZHXAOGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1cc(ccc1c2ccc3c(c2)n(cc3C(=O)O)C)OCc4c(noc4C(C)C)c5c(cncc5Cl)Cl
CACTVS 3.341CC(C)c1onc(c1COc2ccc(c(C)c2)c3ccc4c(c3)n(C)cc4C(O)=O)c5c(Cl)cncc5Cl
ACDLabs 10.04O=C(O)c2c1ccc(cc1n(c2)C)c5c(cc(OCc4c(onc4c3c(Cl)cncc3Cl)C(C)C)cc5)C
FormulaC29 H25 Cl2 N3 O4
Name6-(4-{[3-(3,5-dichloropyridin-4-yl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}-2-methylphenyl)-1-methyl-1H-indole-3-carbox ylic acid;
6-{4-[3-(3,5-Dichloro-pyridin-4-yl)-5-isopropyl-isoxazol-4-ylmethoxy]-2-methyl-phenyl}-1-methyl-1H-indole-3-carboxylic acid
ChEMBLCHEMBL466323
DrugBank
ZINCZINC000039258291
PDB chain5q0x 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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PDB5q0x D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution2.26 Å
Binding residue
(original residue number in PDB)		M269 F288 L291 M294 A295 F333 R335 S336 I339 M369 Y373
Binding residue
(residue number reindexed from 1)		M23 F42 L45 M48 A49 F87 R89 S90 I93 M118 Y122
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.35,IC50=0.045uM
BindingDB: IC50=94nM
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:5q0x, PDBe:5q0x, PDBj:5q0x
PDBsum5q0x
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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