Structure of PDB 5z12 Chain A Binding Site BS02

Receptor Information
>5z12 Chain A (length=223) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTPDQQTLLHFIMDSYNKQRMPQEITNKILKEEFSAEENFLILTEMATNH
VQVLVEFTKKLPGFQTLDHEDQIALLKGSAVEAMFLRSAEIFNKKLPSGH
SDLLEERIRNSGISDEYITPMFSFYKSIGELKMTQEEYALLTAIVILSPD
RQYIKDREAVEKLQEPLLDVLQKLCKIHQPENPQHFACLLGRLTELRTFN
HHHAEMLMSWKFTPLLCEIWDVQ
Ligand information
Ligand ID33Y
InChIInChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
InChIKeyINASOKQDNHHMRE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)OC(=O)C1=CN(CC(C)(C)c2c1[nH]c3ccccc23)C(=O)c4ccc(F)c(F)c4
OpenEye OEToolkits 1.5.0CC(C)OC(=O)C1=CN(CC(c2c1[nH]c3c2cccc3)(C)C)C(=O)c4ccc(c(c4)F)F
ACDLabs 10.04Fc1ccc(cc1F)C(=O)N4C=C(c3c(c2ccccc2n3)C(C4)(C)C)C(=O)OC(C)C
FormulaC25 H24 F2 N2 O3
Name1-methylethyl 3-[(3,4-difluorophenyl)carbonyl]-1,1-dimethyl-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
ChEMBLCHEMBL454138
DrugBankDB12719
ZINCZINC000040848320
PDB chain5z12 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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PDB5z12 Structural insights into the heterodimeric complex of the nuclear receptors FXR and RXR
Resolution2.75 Å
Binding residue
(original residue number in PDB)		L301 A305 H308 M342 S346 I349 M379 Y383
Binding residue
(residue number reindexed from 1)		L43 A47 H50 M84 S88 I91 M121 Y125
Annotation score1
Binding affinityBindingDB: EC50=4nM
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:5z12, PDBe:5z12, PDBj:5z12
PDBsum5z12
PubMed29934308
UniProtQ96RI1|NR1H4_HUMAN Bile acid receptor (Gene Name=NR1H4)

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