Structure of PDB 5kyj Chain E Binding Site BS01

Receptor Information
>5kyj Chain E (length=245) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGSASQQRFAHFTE
LAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHE
TECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALL
IAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLM
KLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDHKILHRLLQD
Ligand information
Ligand ID6Y8
InChIInChI=1S/C20H22FN5O3S/c1-12(2)18-17-13(10-25(18)19-16(21)9-22-20(23-19)29-3)11-26(24-17)14-6-5-7-15(8-14)30(4,27)28/h5-9,11-12,18H,10H2,1-4H3/t18-/m1/s1
InChIKeyHDDKTNCZLILPNB-GOSISDBHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ncc(F)c(n1)N2Cc3cn(nc3[CH]2C(C)C)c4cccc(c4)[S](C)(=O)=O
CACTVS 3.385COc1ncc(F)c(n1)N2Cc3cn(nc3[C@H]2C(C)C)c4cccc(c4)[S](C)(=O)=O
OpenEye OEToolkits 2.0.5CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4c(cnc(n4)OC)F
OpenEye OEToolkits 2.0.5CC(C)[C@@H]1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4c(cnc(n4)OC)F
FormulaC20 H22 F N5 O3 S
Name(6~{R})-5-(5-fluoranyl-2-methoxy-pyrimidin-4-yl)-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazole
ChEMBLCHEMBL3972392
DrugBank
ZINCZINC000584905019
PDB chain5kyj Chain E 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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PDB5kyj Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F271 L274 A275 M312 R319 F329 L330 L345 F349 H435 Q438 W457
Binding residue
(residue number reindexed from 1)		F48 L51 A52 M89 R96 F106 L107 L122 F126 H212 Q215 W234
Annotation score1
Binding affinityBindingDB: Ki=13nM,EC50=15nM
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:5kyj, PDBe:5kyj, PDBj:5kyj
PDBsum5kyj
PubMed27599745
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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