Structure of PDB 6s4n Chain D Binding Site BS03

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 503 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		V279 V283 K287 Q300 L304 E455 I456
Binding residue
(residue number reindexed from 1)		V55 V59 K63 Q76 L80 E231 I232
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

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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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