Structure of PDB 5q0q Chain A Binding Site BS02

Receptor Information
>5q0q Chain A (length=221) 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
FNHHHAEMLMSFTPLLCEIWD
Ligand information
Ligand ID9LD
InChIInChI=1S/C26H24N4O5S2/c1-2-35-26(32)18-10-12-19(13-11-18)27-25(31)24-21-17-29(37(33,34)23-9-6-16-36-23)15-14-22(21)28-30(24)20-7-4-3-5-8-20/h3-13,16H,2,14-15,17H2,1H3,(H,27,31)
InChIKeyXNXCVMCHZZGPLW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)c1ccc(cc1)NC(=O)c2c3c(nn2c4ccccc4)CCN(C3)S(=O)(=O)c5cccs5
CACTVS 3.385CCOC(=O)c1ccc(NC(=O)c2n(nc3CCN(Cc23)[S](=O)(=O)c4sccc4)c5ccccc5)cc1
ACDLabs 12.01n3(c1ccccc1)c(C(Nc2ccc(C(OCC)=O)cc2)=O)c4c(n3)CCN(C4)S(=O)(=O)c5cccs5
FormulaC26 H24 N4 O5 S2
Nameethyl 4-({2-phenyl-5-[(thiophen-2-yl)sulfonyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carbonyl}amino)benzoate
ChEMBL
DrugBank
ZINC
PDB chain5q0q 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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PDB5q0q D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		M269 F288 L291 T292 M294 A295 H298 M332 R335 S336 I339 L352 H451 M454 W473
Binding residue
(residue number reindexed from 1)		M23 F42 L45 T46 M48 A49 H52 M86 R89 S90 I93 L106 H205 M208 W220
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.11,IC50=0.785uM
BindingDB: IC50=785nM
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:5q0q, PDBe:5q0q, PDBj:5q0q
PDBsum5q0q
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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