Structure of PDB 5q1i Chain A Binding Site BS02

Receptor Information
>5q1i Chain A (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMAT
NHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPS
HSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSP
DRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTF
NHHHAEMLMSWRVNDHKFTPLLCEIWD
Ligand information
Ligand ID9O1
InChIInChI=1S/C25H23ClN2O2/c1-15(2)24-22(23(28-30-24)20-10-6-7-11-21(20)26)25(29)27-16(3)18-13-12-17-8-4-5-9-19(17)14-18/h4-16H,1-3H3,(H,27,29)/t16-/m1/s1
InChIKeyOKVWUQCQUFGLKM-MRXNPFEDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1c(c(no1)c2ccccc2Cl)C(=O)NC(C)c3ccc4ccccc4c3
CACTVS 3.385CC(C)c1onc(c2ccccc2Cl)c1C(=O)N[CH](C)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.6C[C@H](c1ccc2ccccc2c1)NC(=O)c3c(noc3C(C)C)c4ccccc4Cl
CACTVS 3.385CC(C)c1onc(c2ccccc2Cl)c1C(=O)N[C@H](C)c3ccc4ccccc4c3
ACDLabs 12.01c4c(c1noc(c1C(NC(c3cc2c(cccc2)cc3)C)=O)C(C)C)c(ccc4)Cl
FormulaC25 H23 Cl N2 O2
Name3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5q1i Chain A Residue 501 [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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PDB5q1i D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L291 M294 A295 H298 M332 F333 S336 I339 L352 I356 M369 Y373 W473
Binding residue
(residue number reindexed from 1)		L45 M48 A49 H52 M86 F87 S90 I93 L105 I109 M122 Y126 W226
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.24,IC50=0.57uM
BindingDB: IC50=570nM
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:5q1i, PDBe:5q1i, PDBj:5q1i
PDBsum5q1i
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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