Structure of PDB 1osh Chain A Binding Site BS01

Receptor Information
>1osh Chain A (length=216) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SHGELTPDQQTLLHFIMDSYNKQRMPENFLILTEMATNHVQVLVEFTKKL
PGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGHSDLLEERIRNS
GISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPDRQYIKDREAVE
KLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFNHHHAEMLMSWR
VNDHKFTPLLCEIWDV
Ligand information
Ligand IDFEX
InChIInChI=1S/C32H38N2O3/c1-33(2)29-19-17-27(18-20-29)26-15-12-25(13-16-26)23-34(32(36)28-9-5-4-6-10-28)30-11-7-8-24(22-30)14-21-31(35)37-3/h7-8,11-13,15-20,22,28H,4-6,9-10,14,21,23H2,1-3H3
InChIKeyGXGGBYHHVMOCJL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(C)c1ccc(cc1)c2ccc(cc2)CN(c3cccc(c3)CCC(=O)OC)C(=O)C4CCCCC4
ACDLabs 10.04O=C(N(c1cccc(c1)CCC(=O)OC)Cc3ccc(c2ccc(N(C)C)cc2)cc3)C4CCCCC4
CACTVS 3.341COC(=O)CCc1cccc(c1)N(Cc2ccc(cc2)c3ccc(cc3)N(C)C)C(=O)C4CCCCC4
FormulaC32 H38 N2 O3
NameMETHYL 3-{3-[(CYCLOHEXYLCARBONYL){[4'-(DIMETHYLAMINO)BIPHENYL-4-YL]METHYL}AMINO]PHENYL}ACRYLATE;
FEXARAMINE
ChEMBL
DrugBank
ZINCZINC000038377607
PDB chain1osh Chain A Residue 1 [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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PDB1osh A chemical, genetic, and structural analysis of the nuclear bile acid receptor FXR
Resolution1.8 Å
Binding residue
(original residue number in PDB)		N287 L291 M294 A295 S336 F340 R355 I356 M369 Y373 M454 W458 W473
Binding residue
(residue number reindexed from 1)		N28 L32 M35 A36 S77 F81 R96 I97 M110 Y114 M195 W199 W214
Annotation score1
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:1osh, PDBe:1osh, PDBj:1osh
PDBsum1osh
PubMed12718892
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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