Structure of PDB 5q11 Chain A Binding Site BS02

Receptor Information
>5q11 Chain A (length=221) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMAT
NHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPS
GHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILS
PDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPNPQHFACLLGRLTELRTF
NHHHAEMLMSHKFTPLLCEIW
Ligand information
Ligand ID9M7
InChIInChI=1S/C23H28Cl2N2O2/c1-15-21(22(26-29-15)19-13-12-16(24)14-20(19)25)23(28)27(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h12-14,17-18H,2-11H2,1H3
InChIKeySFPRPAWSWIQRDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1onc(c2ccc(Cl)cc2Cl)c1C(=O)N(C3CCCCC3)C4CCCCC4
OpenEye OEToolkits 2.0.6Cc1c(c(no1)c2ccc(cc2Cl)Cl)C(=O)N(C3CCCCC3)C4CCCCC4
ACDLabs 12.01N(C(c1c(C)onc1c2ccc(Cl)cc2Cl)=O)(C3CCCCC3)C4CCCCC4
FormulaC23 H28 Cl2 N2 O2
NameN,N-dicyclohexyl-3-(2,4-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5q11 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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PDB5q11 D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F288 L291 T292 M294 A295 M332 F333 S336 L352 Y365 M369 Y373 M454 W473
Binding residue
(residue number reindexed from 1)		F42 L45 T46 M48 A49 M86 F87 S90 L106 Y119 M123 Y127 M207 W221
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.14,IC50=7.19uM
BindingDB: IC50=7190nM
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:5q11, PDBe:5q11, PDBj:5q11
PDBsum5q11
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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