Structure of PDB 5q0z Chain A Binding Site BS02

Receptor Information
>5q0z Chain A (length=230) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMAT
NHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPS
GHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILS
PDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRT
FNHHHAEMLMSWRVNDHKFTPLLCEIWDVQ
Ligand information
Ligand ID9M1
InChIInChI=1S/C24H24F2N2O3/c1-4-31-23(30)16-12-28(22(29)14-9-10-17(25)18(26)11-14)13-24(2,3)20-15-7-5-6-8-19(15)27-21(16)20/h5-11,16,27H,4,12-13H2,1-3H3/t16-/m0/s1
InChIKeyCTKZFOFWQDITSZ-INIZCTEOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)[C@H]1CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
CACTVS 3.385CCOC(=O)[CH]1CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
ACDLabs 12.01N3(CC(C(OCC)=O)c2c(c1c(cccc1)n2)C(C)(C3)C)C(c4ccc(c(F)c4)F)=O
CACTVS 3.385CCOC(=O)[C@H]1CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
OpenEye OEToolkits 2.0.6CCOC(=O)C1CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
FormulaC24 H24 F2 N2 O3
Nameethyl (5S)-3-(3,4-difluorobenzene-1-carbonyl)-1,1-dimethyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
ChEMBL
DrugBank
ZINC
PDB chain5q0z Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5q0z 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)		I273 L291 M294 A295 M332 S336 F340 I356 M369 Y373 L455 W458
Binding residue
(residue number reindexed from 1)		I27 L45 M48 A49 M86 S90 F94 I110 M123 Y127 L209 W212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.85,IC50=1.42uM
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
View graph for
Biological Process
External links
PDB RCSB:5q0z, PDBe:5q0z, PDBj:5q0z
PDBsum5q0z
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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