Structure of PDB 4dk7 Chain C Binding Site BS02

Receptor Information
>4dk7 Chain C (length=229) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTAAQELMIQQLVAAQLQCNKRPKVTPWPLDARQQRFAHFTELAIISVQ
EIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFL
KDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFS
ADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRT
LSSVHSEQVFALRLQDKKLPPLLSEIWDV
Ligand information
Ligand ID0KS
InChIInChI=1S/C16H13F6NO3S/c1-23(27(25,26)13-5-3-2-4-6-13)12-9-7-11(8-10-12)14(24,15(17,18)19)16(20,21)22/h2-10,24H,1H3
InChIKeyCNVKZYLQZYULJV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)S(=O)(=O)c2ccccc2
ACDLabs 12.01O=S(=O)(N(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)C)c2ccccc2
CACTVS 3.370CN(c1ccc(cc1)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c2ccccc2
FormulaC16 H13 F6 N O3 S
NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
ChEMBLCHEMBL203682
DrugBank
ZINCZINC000001906924
PDB chain4dk7 Chain C Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4dk7 Discovery of a new binding mode for a series of liver X receptor agonists.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		T272 L274 A275 S278 M312 T316 F329 H435 W457
Binding residue
(residue number reindexed from 1)		T42 L44 A45 S48 M82 T86 F99 H205 W227
Annotation score1
Binding affinityMOAD: ic50=0.02uM
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:4dk7, PDBe:4dk7, PDBj:4dk7
PDBsum4dk7
PubMed22406115
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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