Structure of PDB 5kya Chain A Binding Site BS01

Receptor Information
>5kya Chain A (length=244) 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
KLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDKILHRLLQD
Ligand information
Ligand ID6Y4
InChIInChI=1S/C21H22F3N5O3S/c1-12(2)18-17-14(10-29(27-17)15-5-4-6-16(7-15)33(3,31)32)9-28(18)20-25-8-13(11-30)19(26-20)21(22,23)24/h4-8,10,12,18,30H,9,11H2,1-3H3/t18-/m1/s1
InChIKeyNCZXBZJVJRJUSC-GOSISDBHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.5CC(C)C1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4ncc(c(n4)C(F)(F)F)CO
OpenEye OEToolkits 2.0.5CC(C)[C@@H]1c2c(cn(n2)c3cccc(c3)S(=O)(=O)C)CN1c4ncc(c(n4)C(F)(F)F)CO
CACTVS 3.385CC(C)[C@H]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F
CACTVS 3.385CC(C)[CH]1N(Cc2cn(nc12)c3cccc(c3)[S](C)(=O)=O)c4ncc(CO)c(n4)C(F)(F)F
FormulaC21 H22 F3 N5 O3 S
Name[2-[(6~{R})-2-(3-methylsulfonylphenyl)-6-propan-2-yl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-4-(trifluoromethyl)pyrimidin-5-yl]methanol
ChEMBLCHEMBL3932169
DrugBank
ZINCZINC000584905095
PDB chain5kya Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kya Brain penetrant liver X receptor (LXR) modulators based on a 2,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole core.
Resolution2.598 Å
Binding residue
(original residue number in PDB)		F271 L274 S278 M312 F329 L330 L345 H435
Binding residue
(residue number reindexed from 1)		F48 L51 S55 M89 F106 L107 L122 H212
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.22,Ki=6nM
BindingDB: EC50=46nM,Ki=6.0nM
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:5kya, PDBe:5kya, PDBj:5kya
PDBsum5kya
PubMed27599745
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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