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Structure of PDB 6s4n Chain B Binding Site BS01

Receptor Information
>6s4n Chain B (length=233) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTAAQELMIQQLVAAQLQCNKRSFSPKVTPWPLGDARQQRFAHFTELAI
ISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETEC
ITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAI
NIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLV
SLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV
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 B 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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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)		F271 T272 L274 A275 S278 E281 I309 M312 L313 T316 R319 F329 L330 L345 H435 L442 W457
Binding residue
(residue number reindexed from 1)		F45 T46 L48 A49 S52 E55 I83 M86 L87 T90 R93 F103 L104 L119 H209 L216 W231
Annotation score1
Binding affinityMOAD: Kd=1.6uM
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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