Structure of PDB 5q19 Chain C Binding Site BS02

Receptor Information
>5q19 Chain C (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 ID9N1
InChIInChI=1S/C29H37N3O3/c1-34-22-17-18-23(26(19-22)35-2)28-31-24-15-9-10-16-25(24)32(28)27(20-11-5-3-6-12-20)29(33)30-21-13-7-4-8-14-21/h9-10,15-21,27H,3-8,11-14H2,1-2H3,(H,30,33)/t27-/m0/s1
InChIKeyVLEYYMSDWNFSEN-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
ACDLabs 12.01n3c5c(n(C(C(=O)NC1CCCCC1)C2CCCCC2)c3c4ccc(OC)cc4OC)cccc5
CACTVS 3.385COc1ccc(c(OC)c1)c2nc3ccccc3n2[C@@H](C4CCCCC4)C(=O)NC5CCCCC5
OpenEye OEToolkits 2.0.6COc1ccc(c(c1)OC)c2nc3ccccc3n2C(C4CCCCC4)C(=O)NC5CCCCC5
CACTVS 3.385COc1ccc(c(OC)c1)c2nc3ccccc3n2[CH](C4CCCCC4)C(=O)NC5CCCCC5
FormulaC29 H37 N3 O3
Name(2S)-N,2-dicyclohexyl-2-[2-(2,4-dimethoxyphenyl)-1H-benzimidazol-1-yl]acetamide
ChEMBL
DrugBank
ZINC
PDB chain5q19 Chain C 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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PDB5q19 D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution1.98 Å
Binding residue
(original residue number in PDB)		L291 M294 H298 M332 S336 I339 F340 I356 S359 I361 M369 Y373
Binding residue
(residue number reindexed from 1)		L45 M48 H52 M86 S90 I93 F94 I110 S113 I115 M123 Y127
Annotation score1
Binding affinityBindingDB: IC50=59.600000nM
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:5q19, PDBe:5q19, PDBj:5q19
PDBsum5q19
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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