Structure of PDB 5q0r Chain A Binding Site BS02

Receptor Information
>5q0r 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]
MELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMAT
NHVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPS
GHSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILS
PDRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRT
FNHHHAEMLMSWHKFTPLLCEIWD
Ligand information
Ligand ID9LG
InChIInChI=1S/C28H26FN3O3S/c29-24-13-7-8-14-27(24)36(34,35)31-16-15-23-17-25(28(33)30-18-21-9-3-1-4-10-21)32(26(23)20-31)19-22-11-5-2-6-12-22/h1-14,17H,15-16,18-20H2,(H,30,33)
InChIKeyRHCKOZJXWTXZPZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1ccccc1[S](=O)(=O)N2CCc3cc(n(Cc4ccccc4)c3C2)C(=O)NCc5ccccc5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNC(=O)c2cc3c(n2Cc4ccccc4)CN(CC3)S(=O)(=O)c5ccccc5F
ACDLabs 12.01c4(C(=O)NCc1ccccc1)cc3CCN(S(c2ccccc2F)(=O)=O)Cc3n4Cc5ccccc5
FormulaC28 H26 F N3 O3 S
NameN,1-dibenzyl-6-[(2-fluorophenyl)sulfonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain5q0r 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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PDB5q0r D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution1.91 Å
Binding residue
(original residue number in PDB)		F288 L291 T292 M294 A295 H298 M332 S336 I339 F340 S349 L352 E353 I356 M369 Y373 H451 W473
Binding residue
(residue number reindexed from 1)		F42 L45 T46 M48 A49 H52 M86 S90 I93 F94 S103 L106 E107 I110 M123 Y127 H205 W223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.57,IC50=27uM
BindingDB: IC50=27100nM
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:5q0r, PDBe:5q0r, PDBj:5q0r
PDBsum5q0r
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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