Structure of PDB 3p88 Chain A Binding Site BS02

Receptor Information
>3p88 Chain A (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ELTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFEILTEMATN
HVQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSG
HSDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSP
DRQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFAELLGRLTELRTF
NHHHAEMLMSWRVNDHKFTPLLEEIWDVQ
Ligand information
Ligand IDP88
InChIInChI=1S/C31H28N2O4/c1-18(2)30-26(29(33-37-30)28-19(3)6-5-7-20(28)4)17-36-25-12-10-21(11-13-25)22-8-9-23-15-27(31(34)35)32-16-24(23)14-22/h5-16,18H,17H2,1-4H3,(H,34,35)
InChIKeyDWPOYLMUSLXOEM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)c1onc(c1COc2ccc(cc2)c3ccc4cc(ncc4c3)C(O)=O)c5c(C)cccc5C
OpenEye OEToolkits 1.7.0Cc1cccc(c1c2c(c(on2)C(C)C)COc3ccc(cc3)c4ccc5cc(ncc5c4)C(=O)O)C
ACDLabs 12.01O=C(O)c2ncc1cc(ccc1c2)c5ccc(OCc4c(onc4c3c(cccc3C)C)C(C)C)cc5
FormulaC31 H28 N2 O4
Name7-(4-{[3-(2,6-dimethylphenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)isoquinoline-3-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000095921157
PDB chain3p88 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3p88 Conformationally constrained farnesoid X receptor (FXR) agonists: Heteroaryl replacements of the naphthalene.
Resolution2.95 Å
Binding residue
(original residue number in PDB)		M265 L287 M290 M328 F329 S342 Y369 H447 F461
Binding residue
(residue number reindexed from 1)		M22 L44 M47 M85 F86 S99 Y126 H204 F218
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:3p88, PDBe:3p88, PDBj:3p88
PDBsum3p88
PubMed21256005
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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