Structure of PDB 3kfc Chain B Binding Site BS01

Receptor Information
>3kfc Chain B (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPDARQQRFAHFTELAI
ISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETEC
ITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAI
NIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLV
SLRTLSSVHSEQVFALRLQDKKLPPLLSEIWD
Ligand information
Ligand ID61X
InChIInChI=1S/C23H16F3NO3S/c1-31(28,29)18-8-3-7-17(14-18)30-16-6-2-5-15(13-16)19-11-12-27-22-20(19)9-4-10-21(22)23(24,25)26/h2-14H,1H3
InChIKeyDZEKZLIXNYUATR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0CS(=O)(=O)c1cccc(c1)Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F
ACDLabs 11.02O=S(=O)(c4cccc(Oc3cccc(c1c2cccc(c2ncc1)C(F)(F)F)c3)c4)C
CACTVS 3.352C[S](=O)(=O)c1cccc(Oc2cccc(c2)c3ccnc4c3cccc4C(F)(F)F)c1
FormulaC23 H16 F3 N O3 S
Name4-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)quinoline
ChEMBLCHEMBL593241
DrugBank
ZINCZINC000044460342
PDB chain3kfc Chain B Residue 1 [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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PDB3kfc 4-(3-Aryloxyaryl)quinoline sulfones are potent liver X receptor agonists.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F271 L274 A275 S278 R319 F329 L330 L345 H435 L449 W457
Binding residue
(residue number reindexed from 1)		F45 L48 A49 S52 R93 F103 L104 L119 H209 L223 W231
Annotation score1
Binding affinityMOAD: ic50=2.8nM
BindingDB: IC50=40nM
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:3kfc, PDBe:3kfc, PDBj:3kfc
PDBsum3kfc
PubMed19932617
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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