Structure of PDB 5q1b Chain C Binding Site BS02

Receptor Information
>5q1b 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 ID9N7
InChIInChI=1S/C31H26F2N4O3S/c32-23-16-25-26(17-24(23)33)37(28(36-25)19-6-8-20(9-7-19)30-34-14-15-41-30)27(18-4-2-1-3-5-18)29(38)35-22-12-10-21(11-13-22)31(39)40/h6-18,27H,1-5H2,(H,35,38)(H,39,40)/t27-/m0/s1
InChIKeyDUGIQUVAQZHWSE-MHZLTWQESA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1
ACDLabs 12.01n1(c4cc(F)c(cc4nc1c2ccc(cc2)c3nccs3)F)C(C(=O)Nc5ccc(cc5)C(O)=O)C6CCCCC6
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)c6nccs6
OpenEye OEToolkits 2.0.6c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)c6nccs6
CACTVS 3.385OC(=O)c1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1
FormulaC31 H26 F2 N4 O3 S
Name4-{[(2S)-2-cyclohexyl-2-{5,6-difluoro-2-[4-(1,3-thiazol-2-yl)phenyl]-1H-benzimidazol-1-yl}acetyl]amino}benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain5q1b Chain C 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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PDB5q1b D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		I273 I277 L291 M294 M332 F333 R335 S336 F340 I356 Y373 M454 L455
Binding residue
(residue number reindexed from 1)		I27 I31 L45 M48 M86 F87 R89 S90 F94 I110 Y127 M208 L209
Annotation score1
Binding affinityBindingDB: IC50=48.700000nM
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:5q1b, PDBe:5q1b, PDBj:5q1b
PDBsum5q1b
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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