Structure of PDB 6s4t Chain A Binding Site BS01

Receptor Information
>6s4t Chain A (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTAAQELMIQQLVAAQLQCNKRSFSKVTPWPLGADPQSRDARQQRFAHF
TELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYN
HETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYA
LLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRM
LMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV
Ligand information
Ligand IDKVB
InChIInChI=1S/C32H24F3NO3/c33-32(34,35)28-11-5-10-27-30(25(19-36-31(27)28)16-21-6-2-1-3-7-21)24-8-4-9-26(18-24)39-20-23-14-12-22(13-15-23)17-29(37)38/h1-15,18-19H,16-17,20H2,(H,37,38)
InChIKeyVXHRQVMQVYQGQG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)Cc2cnc3c(c2c4cccc(c4)OCc5ccc(cc5)CC(=O)O)cccc3C(F)(F)F
CACTVS 3.385OC(=O)Cc1ccc(COc2cccc(c2)c3c(Cc4ccccc4)cnc5c3cccc5C(F)(F)F)cc1
FormulaC32 H24 F3 N O3
Name2-[4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]ethanoic acid
ChEMBLCHEMBL214719
DrugBank
ZINCZINC000014972488
PDB chain6s4t Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6s4t Structural analysis identifies an escape route from the adverse lipogenic effects of liver X receptor ligands.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F271 L274 S278 T316 R319 F329 L330 F340 I353 H435 L449 W457
Binding residue
(residue number reindexed from 1)		F50 L53 S57 T95 R98 F108 L109 F119 I132 H214 L228 W236
Annotation score1
Binding affinityMOAD: Ki=0.00000079M
PDBbind-CN: -logKd/Ki=7.95,Ki=11.2nM
BindingDB: EC50=90nM,IC50=2000nM
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:6s4t, PDBe:6s4t, PDBj:6s4t
PDBsum6s4t
PubMed31799433
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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