Structure of PDB 6s4n Chain D Binding Site BS02

Receptor Information
>6s4n Chain D (length=235) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPSRDARQQRFAHFTEL
AIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHET
ECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLI
AINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMK
LVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV
Ligand information
Ligand IDKUW
InChIInChI=1S/C24H27ClN4O5S/c1-15(2)29-24(32)21(22(35(29,33)34)17-6-4-3-5-7-17)27-18-8-10-28(11-9-18)23-19(25)12-16(14-26-23)13-20(30)31/h3-7,12,14-15,18,27H,8-11,13H2,1-2H3,(H,30,31)
InChIKeyJSAUQHYJLCPNIF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)N1C(=O)C(=C(c2ccccc2)[S]1(=O)=O)NC3CCN(CC3)c4ncc(CC(O)=O)cc4Cl
OpenEye OEToolkits 2.0.7CC(C)N1C(=O)C(=C(S1(=O)=O)c2ccccc2)NC3CCN(CC3)c4c(cc(cn4)CC(=O)O)Cl
FormulaC24 H27 Cl N4 O5 S
Name2-[5-chloranyl-6-[4-[[1,1,3-tris(oxidanylidene)-5-phenyl-2-propan-2-yl-1,2-thiazol-4-yl]amino]piperidin-1-yl]pyridin-3-yl]ethanoic acid
ChEMBL
DrugBank
ZINC
PDB chain6s4n Chain D Residue 502 [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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PDB6s4n Structural analysis identifies an escape route from the adverse lipogenic effects of liver X receptor ligands.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L226 Q229
Binding residue
(residue number reindexed from 1)		L8 Q11
Annotation score1
Binding affinityMOAD: Kd=1.6uM
PDBbind-CN: -logKd/Ki=6.79,Ki=162nM
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:6s4n, PDBe:6s4n, PDBj:6s4n
PDBsum6s4n
PubMed31799433
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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