Structure of PDB 4dk8 Chain A Binding Site BS02

Receptor Information
>4dk8 Chain A (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MQLTAAQELMIQQLVAAQLQCNKRSFSKVTPWPQSRDARQQRFAHFTELA
IISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETE
CITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIA
INIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKL
VSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWD
Ligand information
Ligand ID0KT
InChIInChI=1S/C22H23F3N2O4S/c1-26(32(29,30)19-7-4-3-5-8-19)18-12-10-17(11-13-18)21(28,22(23,24)25)20-9-6-14-27(20)15-16-31-2/h3-14,28H,15-16H2,1-2H3/t21-/m0/s1
InChIKeyYNUCWQDMZHYFEC-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN(c1ccc(cc1)C(c2cccn2CCOC)(C(F)(F)F)O)S(=O)(=O)c3ccccc3
CACTVS 3.370COCCn1cccc1[C@@](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F
OpenEye OEToolkits 1.7.6CN(c1ccc(cc1)[C@](c2cccn2CCOC)(C(F)(F)F)O)S(=O)(=O)c3ccccc3
ACDLabs 12.01O=S(=O)(c1ccccc1)N(c2ccc(cc2)C(O)(c3cccn3CCOC)C(F)(F)F)C
CACTVS 3.370COCCn1cccc1[C](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F
FormulaC22 H23 F3 N2 O4 S
NameN-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000084605093
PDB chain4dk8 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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PDB4dk8 Discovery of a new binding mode for a series of liver X receptor agonists.
Resolution2.75 Å
Binding residue
(original residue number in PDB)		F271 M312 T316 F329 H435 W457
Binding residue
(residue number reindexed from 1)		F46 M87 T91 F104 H210 W232
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.74,IC50=1.8uM
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
View graph for
Biological Process
External links
PDB RCSB:4dk8, PDBe:4dk8, PDBj:4dk8
PDBsum4dk8
PubMed22406115
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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