Structure of PDB 5jy3 Chain D Binding Site BS01

Receptor Information
>5jy3 Chain D (length=227) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTAAQELMIQQLVAAQLQCNKRKVTPWPRDARQQRFAHFTELAIISVQE
IVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLK
DFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSA
DRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTL
SSVHSEQVFALRLQDKKLPPLLSEIWD
Ligand information
Ligand ID6OX
InChIInChI=1S/C29H28Cl2F2N2O4S/c1-28(2,26-19(30)7-6-8-20(26)31)27-34-25(29(3,4)37)14-35(27)23-10-9-16(11-22(23)33)17-12-21(32)18(15-36)24(13-17)40(5,38)39/h6-14,36-37H,15H2,1-5H3
InChIKeyHNAJDMYOTDNOBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)(c1cn(c(n1)C(C)(C)c2c(cccc2Cl)Cl)c3ccc(cc3F)c4cc(c(c(c4)S(=O)(=O)C)CO)F)O
CACTVS 3.385CC(C)(O)c1cn(c2ccc(cc2F)c3cc(F)c(CO)c(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4c(Cl)cccc4Cl
FormulaC29 H28 Cl2 F2 N2 O4 S
Name2-[2-[2-[2,6-bis(chloranyl)phenyl]propan-2-yl]-1-[2-fluoranyl-4-[3-fluoranyl-4-(hydroxymethyl)-5-methylsulfonyl-phenyl] phenyl]imidazol-4-yl]propan-2-ol;
BMS-852927
ChEMBLCHEMBL3945199
DrugBank
ZINCZINC000114579260
PDB chain5jy3 Chain D 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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PDB5jy3 Discovery of Highly Potent Liver X Receptor beta Agonists.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		F268 F271 T272 L274 A275 S278 E281 M312 E315 T316 R319 F329 L330 F340 L345 F349
Binding residue
(residue number reindexed from 1)		F37 F40 T41 L43 A44 S47 E50 M81 E84 T85 R88 F98 L99 F109 L114 F118
Annotation score1
Binding affinityMOAD: Ki=12nM
BindingDB: EC50=11.0nM,Ki=12nM
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:5jy3, PDBe:5jy3, PDBj:5jy3
PDBsum5jy3
PubMed27994765
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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