Structure of PDB 5i4v Chain A Binding Site BS01

Receptor Information
>5i4v Chain A (length=260) 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
FPRMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVHEGSGSGS
HKILHRLLQD
Ligand information
Ligand ID67S
InChIInChI=1S/C21H27F3N4O4S/c1-13(2)17-10-27(16-5-4-14(11-29)18(8-16)33(3,31)32)6-7-28(17)20-25-9-15(12-30)19(26-20)21(22,23)24/h4-5,8-9,13,17,29-30H,6-7,10-12H2,1-3H3/t17-/m0/s1
InChIKeyFPVIRRAMNBCEDK-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CC(C)[C@@H]1CN(CCN1c2ncc(c(n2)C(F)(F)F)CO)c3ccc(c(c3)S(=O)(=O)C)CO
OpenEye OEToolkits 2.0.4CC(C)C1CN(CCN1c2ncc(c(n2)C(F)(F)F)CO)c3ccc(c(c3)S(=O)(=O)C)CO
CACTVS 3.385CC(C)[CH]1CN(CCN1c2ncc(CO)c(n2)C(F)(F)F)c3ccc(CO)c(c3)[S](C)(=O)=O
ACDLabs 12.01O=S(=O)(C)c1c(CO)ccc(c1)N2CC(C(C)C)N(CC2)c3nc(C(F)(F)F)c(cn3)CO
CACTVS 3.385CC(C)[C@@H]1CN(CCN1c2ncc(CO)c(n2)C(F)(F)F)c3ccc(CO)c(c3)[S](C)(=O)=O
FormulaC21 H27 F3 N4 O4 S
Name{2-[(2R)-4-[4-(hydroxymethyl)-3-(methylsulfonyl)phenyl]-2-(propan-2-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidin-5-yl}methanol
ChEMBLCHEMBL3814206
DrugBank
ZINCZINC000584904699
PDB chain5i4v 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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PDB5i4v Discovery of a Novel, Orally Efficacious Liver X Receptor (LXR) beta Agonist.
Resolution2.61 Å
Binding residue
(original residue number in PDB)		F271 T272 L274 E281 M312 F329 L330 H435
Binding residue
(residue number reindexed from 1)		F54 T55 L57 E64 M95 F112 L113 H218
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.52,Ki=3nM
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:5i4v, PDBe:5i4v, PDBj:5i4v
PDBsum5i4v
PubMed26990539
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2);
Q15596

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