Structure of PDB 5q0i Chain A Binding Site BS02

Receptor Information
>5q0i 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
GHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILS
PDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRT
FNHHHAEMLMSWRVNKFTPLLCEIWDV
Ligand information
Ligand ID0X0
InChIInChI=1S/C24H34N2O5S/c1-16(2)24(17(3)4)25-23(27)15-26(19-10-13-21(30-6)22(14-19)31-7)32(28,29)20-11-8-18(5)9-12-20/h8-14,16-17,24H,15H2,1-7H3,(H,25,27)
InChIKeyWYLSGWZVDHQRNX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ccc(cc1OC)N(CC(=O)NC(C(C)C)C(C)C)[S](=O)(=O)c2ccc(C)cc2
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)[N@@](CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2)OC)OC
ACDLabs 12.01O=S(c1ccc(cc1)C)(=O)N(CC(NC(C(C)C)C(C)C)=O)c2ccc(c(c2)OC)OC
OpenEye OEToolkits 1.7.6Cc1ccc(cc1)S(=O)(=O)N(CC(=O)NC(C(C)C)C(C)C)c2ccc(c(c2)OC)OC
FormulaC24 H34 N2 O5 S
Name2-[(3,4-dimethoxyphenyl)-(4-methylphenyl)sulfonyl-amino]-N-(2,4-dimethylpentan-3-yl)ethanamide
ChEMBL
DrugBank
ZINCZINC000002164384
PDB chain5q0i 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

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5q0i D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N287 L291 M294 H298 M332 F333 S336 I339 I356 F370 Y373 W458
Binding residue
(residue number reindexed from 1)		N41 L45 M48 H52 M86 F87 S90 I93 I110 F124 Y127 W212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.25,IC50=56.1uM
BindingDB: IC50=56100nM
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:5q0i, PDBe:5q0i, PDBj:5q0i
PDBsum5q0i
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

[Back to BioLiP]