Structure of PDB 5q1g Chain A Binding Site BS02

Receptor Information
>5q1g Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MELTPDQQTLLHFIMDSYNKEITNKILKEAFSAEENFLILTEMATNHVQV
LVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDL
LEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQY
IKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHH
AEMLMSWRVNDHKFTPLLCEIWDV
Ligand information
Ligand ID9NM
InChIInChI=1S/C22H29FN2O2/c23-18-14-11-17(12-15-18)13-16-21(26)25(20-9-5-2-6-10-20)22(27)24-19-7-3-1-4-8-19/h11-16,19-20H,1-10H2,(H,24,27)/b16-13+
InChIKeyGUDFNCYAKAJWRN-DTQAZKPQSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1)/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3
CACTVS 3.385Fc1ccc(cc1)C=CC(=O)N(C2CCCCC2)C(=O)NC3CCCCC3
OpenEye OEToolkits 2.0.6c1cc(ccc1C=CC(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)F
OpenEye OEToolkits 2.0.6c1cc(ccc1/C=C/C(=O)N(C2CCCCC2)C(=O)NC3CCCCC3)F
ACDLabs 12.01C1CCCCC1N(C(=O)NC2CCCCC2)C(=O)\C=C\c3ccc(F)cc3
FormulaC22 H29 F N2 O2
Name(2E)-N-cyclohexyl-N-(cyclohexylcarbamoyl)-3-(4-fluorophenyl)prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain5q1g 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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PDB5q1g D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L291 M294 M332 S336 I339 F340 I356 Y373 H451 W458 W473
Binding residue
(residue number reindexed from 1)		L40 M43 M81 S85 I88 F89 I105 Y122 H200 W207 W222
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=3.58,IC50=263uM
BindingDB: IC50=263000nM
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:5q1g, PDBe:5q1g, PDBj:5q1g
PDBsum5q1g
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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