Structure of PDB 5q12 Chain A Binding Site BS02

Receptor Information
>5q12 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 ID9MA
InChIInChI=1S/C22H19F2N3/c1-13-7-4-8-14(2)20(13)26-22-21(19-16(23)10-6-11-17(19)24)25-18-12-5-9-15(3)27(18)22/h4-12,26H,1-3H3
InChIKeyRBMQZHVGMQCJOU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01N(c3n1c(cccc1C)nc3c2c(F)cccc2F)c4c(C)cccc4C
OpenEye OEToolkits 2.0.6Cc1cccc(c1Nc2c(nc3n2c(ccc3)C)c4c(cccc4F)F)C
CACTVS 3.385Cc1cccc2nc(c(Nc3c(C)cccc3C)n12)c4c(F)cccc4F
FormulaC22 H19 F2 N3
Name2-(2,6-difluorophenyl)-N-(2,6-dimethylphenyl)-5-methylimidazo[1,2-a]pyridin-3-amine
ChEMBL
DrugBank
ZINC
PDB chain5q12 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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PDB5q12 D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F288 L291 T292 A295 M332 F333 S336 M369 H451 L455 T466 L469
Binding residue
(residue number reindexed from 1)		F42 L45 T46 A49 M86 F87 S90 M123 H205 L209 T220 L223
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.33,IC50=4.64uM
BindingDB: IC50=4640nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5q12, PDBe:5q12, PDBj:5q12
PDBsum5q12
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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