Structure of PDB 5q0w Chain A Binding Site BS02

Receptor Information
>5q0w Chain A (length=228) 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
FNHHHAEMLMSWRVNDHKFTPLLCEIWD
Ligand information
Ligand ID9LV
InChIInChI=1S/C26H22BrClN2O5S/c27-19-9-10-22-20(15-19)26(25(33)30(22)16-17-5-7-18(8-6-17)24(31)32)11-13-29(14-12-26)36(34,35)23-4-2-1-3-21(23)28/h1-10,15H,11-14,16H2,(H,31,32)
InChIKeySWIFZZMVSPDAPN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(c(c1)S(=O)(=O)N2CCC3(CC2)c4cc(ccc4N(C3=O)Cc5ccc(cc5)C(=O)O)Br)Cl
CACTVS 3.385OC(=O)c1ccc(CN2C(=O)C3(CCN(CC3)[S](=O)(=O)c4ccccc4Cl)c5cc(Br)ccc25)cc1
ACDLabs 12.01C41(C(N(c2c1cc(Br)cc2)Cc3ccc(cc3)C(O)=O)=O)CCN(CC4)S(c5c(cccc5)Cl)(=O)=O
FormulaC26 H22 Br Cl N2 O5 S
Name4-({5-bromo-1'-[(2-chlorophenyl)sulfonyl]-2-oxospiro[indole-3,4'-piperidin]-1(2H)-yl}methyl)benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain5q0w 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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PDB5q0w D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Q267 M269 L291 M294 N297 H298 V301 M332 F333 S336 I339 M369 H451 M454 W458 W473
Binding residue
(residue number reindexed from 1)		Q21 M23 L45 M48 N51 H52 V55 M86 F87 S90 I93 M123 H205 M208 W212 W227
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.24,IC50=0.058uM
BindingDB: IC50=58nM
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
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Biological Process
External links
PDB RCSB:5q0w, PDBe:5q0w, PDBj:5q0w
PDBsum5q0w
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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