Structure of PDB 5q0t Chain A Binding Site BS02

Receptor Information
>5q0t Chain A (length=222) 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
FNHHHAEMLHKFTPLLCEIWDV
Ligand information
Ligand ID9LM
InChIInChI=1S/C21H23N3O3S2/c1-15(2)22-21(25)24-18(16-7-4-3-5-8-16)13-17-10-11-23(14-19(17)24)29(26,27)20-9-6-12-28-20/h3-9,12-13,15H,10-11,14H2,1-2H3,(H,22,25)
InChIKeyTYBYSTDSEWDDKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(cc2CCN(Cc2n1C(=O)NC(C)C)S(=O)(c3cccs3)=O)c4ccccc4
CACTVS 3.385CC(C)NC(=O)n1c2CN(CCc2cc1c3ccccc3)[S](=O)(=O)c4sccc4
OpenEye OEToolkits 2.0.6CC(C)NC(=O)n1c(cc2c1CN(CC2)S(=O)(=O)c3cccs3)c4ccccc4
FormulaC21 H23 N3 O3 S2
Name2-phenyl-N-(propan-2-yl)-6-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-1-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5q0t 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]
PDB5q0t D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		F288 L291 T292 M294 A295 M332 R335 S336 I339 L352 I356 Y373 H451 F465 W473
Binding residue
(residue number reindexed from 1)		F42 L45 T46 M48 A49 M86 R89 S90 I93 L106 I110 Y127 H205 F212 W220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.54,IC50=29uM
BindingDB: IC50=29000nM
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:5q0t, PDBe:5q0t, PDBj:5q0t
PDBsum5q0t
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

[Back to BioLiP]