Structure of PDB 6itm Chain C Binding Site BS02

Receptor Information
>6itm Chain C (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEAFSAEENFLILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSG
HSDLLEARIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSP
DRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTF
NHHHAEMLMSWRVNDHKFTPLLCEIWDV
Ligand information
Ligand IDAWL
InChIInChI=1S/C22H29ClN2O/c1-15-2-3-19(23)11-20(15)24-4-6-25(7-5-24)21(26)22-12-16-8-17(13-22)10-18(9-16)14-22/h2-3,11,16-18H,4-10,12-14H2,1H3/t16-,17+,18-,22-
InChIKeyZIJGUWNTLOYDSF-MAMSFEPMSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)Cl
FormulaC22 H29 Cl N2 O
Name1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone
ChEMBL
DrugBank
ZINC
PDB chain6itm Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6itm Pose Filter-Based Ensemble Learning Enables Discovery of Orally Active, Nonsteroidal Farnesoid X Receptor Agonists.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		F298 M304 H308 S346 Y375 W483
Binding residue
(residue number reindexed from 1)		F41 M47 H51 S89 Y118 W226
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004879 nuclear receptor activity
GO:0032052 bile acid binding
Biological Process
GO:0038183 bile acid signaling pathway

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Molecular Function
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Biological Process
External links
PDB RCSB:6itm, PDBe:6itm, PDBj:6itm
PDBsum6itm
PubMed32050066
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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