Structure of PDB 5avi Chain A Binding Site BS02

Receptor Information
>5avi Chain A (length=228) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQLSPEQLGMIEKLVAAQQRVTPWPPHSREARQQRFAHFTELAIVSVQEI
VDFAKQLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKD
FSYNREDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSAD
RPNVQDQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLS
SVHSEQVFALRLQDKKLPPLLSEIWDVH
Ligand information
Ligand ID4KM
InChIInChI=1S/C22H24F3NO4/c1-14(27)26(5)17-8-10-18(11-9-17)29-13-15-6-7-16(22(23,24)25)12-19(15)20(28)30-21(2,3)4/h6-12H,13H2,1-5H3
InChIKeyYZWZMPWHXSZLBQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F)cc1
OpenEye OEToolkits 1.9.2CC(=O)N(C)c1ccc(cc1)OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F
FormulaC22 H24 F3 N O4
Nametert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate
ChEMBLCHEMBL3609362
DrugBank
ZINCZINC000263621321
PDB chain5avi 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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PDB5avi Discovery and structure-guided optimization of tert-butyl 6-(phenoxymethyl)-3-(trifluoromethyl)benzoates as liver X receptor agonists
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F257 L260 A261 S264 M298 E301 T302 R305 F315 F335
Binding residue
(residue number reindexed from 1)		F39 L42 A43 S46 M80 E83 T84 R87 F97 F117
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.06,Ki=0.87uM
BindingDB: EC50=310nM
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006629 lipid metabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5avi, PDBe:5avi, PDBj:5avi
PDBsum5avi
PubMed26238323
UniProtQ13133|NR1H3_HUMAN Oxysterols receptor LXR-alpha (Gene Name=NR1H3)

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