Structure of PDB 5q10 Chain A Binding Site BS02

Receptor Information
>5q10 Chain A (length=227) 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
FNHHHAEMLMSWRVNDHKFTPLLCEIW
Ligand information
Ligand ID9M4
InChIInChI=1S/C29H36ClN3O3/c1-20(34)31-25-13-8-14-26(19-25)33(29(36)22-15-17-23(30)18-16-22)27(21-9-4-2-5-10-21)28(35)32-24-11-6-3-7-12-24/h8,13-19,21,24,27H,2-7,9-12H2,1H3,(H,31,34)(H,32,35)/t27-/m0/s1
InChIKeyGTILSQWOUVGGRG-MHZLTWQESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c4c(Cl)ccc(C(=O)N(C(C1CCCCC1)C(=O)NC2CCCCC2)c3cccc(c3)NC(=O)C)c4
CACTVS 3.385CC(=O)Nc1cccc(c1)N([CH](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6CC(=O)Nc1cccc(c1)N([C@@H](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(cc4)Cl
CACTVS 3.385CC(=O)Nc1cccc(c1)N([C@@H](C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(Cl)cc4
OpenEye OEToolkits 2.0.6CC(=O)Nc1cccc(c1)N(C(C2CCCCC2)C(=O)NC3CCCCC3)C(=O)c4ccc(cc4)Cl
FormulaC29 H36 Cl N3 O3
NameN-[3-(acetylamino)phenyl]-4-chloro-N-[(1S)-1-cyclohexyl-2-(cyclohexylamino)-2-oxoethyl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain5q10 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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PDB5q10 D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F288 L291 T292 A295 M332 F333 Y365 M369 Y373 H451 M454 T466 W473
Binding residue
(residue number reindexed from 1)		F42 L45 T46 A49 M86 F87 Y119 M123 Y127 H205 M208 T220 W227
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.20,IC50=6.28uM
BindingDB: IC50=6280nM
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
View graph for
Biological Process
External links
PDB RCSB:5q10, PDBe:5q10, PDBj:5q10
PDBsum5q10
PubMed29204945
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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