Structure of PDB 3l0e Chain A Binding Site BS02

Receptor Information
>3l0e Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTAAQELMIQQLVAAQLQSNKRSFSDQPKVTPWPLGADPQSRDARQQRF
AHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETAR
RYNHETESITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMSSLGLDDA
EYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRF
PRMLMKLVSLRTLSSVHSEQVFALRLADAALPPLLSEIWDVHE
Ligand information
Ligand IDG58
InChIInChI=1S/C25H23ClFN3O4S2/c1-29-16-25(28-17-29)36(33,34)30(15-22-23(26)7-4-8-24(22)27)14-18-9-11-19(12-10-18)20-5-3-6-21(13-20)35(2,31)32/h3-13,16-17H,14-15H2,1-2H3
InChIKeyAYVVQXQFVKEXMX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0Cn1cc(nc1)S(=O)(=O)[N@@](Cc2ccc(cc2)c3cccc(c3)S(=O)(=O)C)Cc4c(cccc4Cl)F
CACTVS 3.352Cn1cnc(c1)[S](=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)Cc4c(F)cccc4Cl
OpenEye OEToolkits 1.7.0Cn1cc(nc1)S(=O)(=O)N(Cc2ccc(cc2)c3cccc(c3)S(=O)(=O)C)Cc4c(cccc4Cl)F
FormulaC25 H23 Cl F N3 O4 S2
NameN-(2-chloro-6-fluorobenzyl)-1-methyl-N-{[3'-(methylsulfonyl)biphenyl-4-yl]methyl}-1H-imidazole-4-sulfonamide
ChEMBLCHEMBL1092952
DrugBank
ZINCZINC000044460361
PDB chain3l0e Chain A 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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PDB3l0e Discovery of tertiary sulfonamides as potent liver X receptor antagonists.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F268 F271 T272 L274 A275 S278 M312 T316 R319 F329 L330 G344 L345 H435
Binding residue
(residue number reindexed from 1)		F50 F53 T54 L56 A57 S60 M94 T98 R101 F111 L112 G126 L127 H217
Annotation score1
Binding affinityMOAD: ic50=10nM
PDBbind-CN: -logKd/Ki=8.00,IC50=10nM
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3l0e, PDBe:3l0e, PDBj:3l0e
PDBsum3l0e
PubMed20345102
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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