Structure of PDB 4rak Chain B Binding Site BS01

Receptor Information
>4rak Chain B (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPDARQQRFAHFTELAI
ISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETEC
ITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAI
NIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLV
SLRTLSSVHSEQVFALRLQDKKLPPLLSEIWD
Ligand information
Ligand ID652
InChIInChI=1S/C28H29ClN2O3S/c1-27(2,23-11-6-7-12-24(23)29)26-30-25(28(3,4)32)18-31(26)21-15-13-19(14-16-21)20-9-8-10-22(17-20)35(5,33)34/h6-18,32H,1-5H3
InChIKeyJLPURTXCSILYLW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(c1ccccc1Cl)c2nc(cn2c3ccc(cc3)c4cccc(c4)S(=O)(=O)C)C(C)(C)O
CACTVS 3.385CC(C)(O)c1cn(c2ccc(cc2)c3cccc(c3)[S](C)(=O)=O)c(n1)C(C)(C)c4ccccc4Cl
ACDLabs 12.01O=S(=O)(c4cccc(c1ccc(cc1)n2cc(nc2C(c3ccccc3Cl)(C)C)C(O)(C)C)c4)C
FormulaC28 H29 Cl N2 O3 S
Name2-{2-[2-(2-chlorophenyl)propan-2-yl]-1-[3'-(methylsulfonyl)biphenyl-4-yl]-1H-imidazol-4-yl}propan-2-ol
ChEMBLCHEMBL3360975
DrugBank
ZINCZINC000114616428
PDB chain4rak Chain B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4rak Liver X Receptor (LXR) partial agonists: Biaryl pyrazoles and imidazoles displaying a preference for LXR beta.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		F268 F271 T272 L274 A275 S278 I309 M312 L313 E315 T316 R319 F329 L330 F340 F349 H435 W457
Binding residue
(residue number reindexed from 1)		F42 F45 T46 L48 A49 S52 I83 M86 L87 E89 T90 R93 F103 L104 F114 F123 H209 W231
Annotation score1
Binding affinityMOAD: Ki=14nM
BindingDB: EC50=250nM,Ki=14nM
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:4rak, PDBe:4rak, PDBj:4rak
PDBsum4rak
PubMed25435151
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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