Structure of PDB 5avl Chain A Binding Site BS02

Receptor Information
>5avl Chain A (length=224) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PQLSPEQLGMIEKLVAAQQVTPWREARQQRFAHFTELAIVSVQEIVDFAK
QLPGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFSYNR
EDFAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNVQ
DQLQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSVHSE
QVFALRLQDKKLPPLLSEIWDVHE
Ligand information
Ligand ID4KQ
InChIInChI=1S/C27H25F3O6/c1-26(2,3)36-25(34)23-19(10-13-21(24(23)33)27(28,29)30)15-35-20-11-8-18(9-12-20)17-6-4-16(5-7-17)14-22(31)32/h4-13,33H,14-15H2,1-3H3,(H,31,32)
InChIKeyXWHRMVBUKJEZFY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)c1c(ccc(c1O)C(F)(F)F)COc2ccc(cc2)c3ccc(cc3)CC(=O)O
CACTVS 3.385CC(C)(C)OC(=O)c1c(O)c(ccc1COc2ccc(cc2)c3ccc(CC(O)=O)cc3)C(F)(F)F
FormulaC27 H25 F3 O6
Name2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid
ChEMBLCHEMBL3609573
DrugBank
ZINCZINC000035802841
PDB chain5avl 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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PDB5avl Discovery and structure-guided optimization of tert-butyl 6-(phenoxymethyl)-3-(trifluoromethyl)benzoates as liver X receptor agonists
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F257 L260 A261 M298 T302 R305 F315 L316 L331 F335 H421 W443
Binding residue
(residue number reindexed from 1)		F34 L37 A38 M75 T79 R82 F92 L93 L108 F112 H198 W220
Annotation score1
Binding affinityBindingDB: EC50=510nM
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:5avl, PDBe:5avl, PDBj:5avl
PDBsum5avl
PubMed26238323
UniProtQ13133|NR1H3_HUMAN Oxysterols receptor LXR-alpha (Gene Name=NR1H3)

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