Structure of PDB 5kyj Chain A Binding Site BS01

Receptor Information
>5kyj Chain A (length=251) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPASGSASQQR
FAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETA
RRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDD
AEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLR
FPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVKILHRLLQ
D
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 A 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 H435 Q438 W457
Binding residue
(residue number reindexed from 1)		F54 L57 A58 M95 R102 F112 L113 H218 Q221 W240
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.89,Ki=13nM
BindingDB: 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

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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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