Structure of PDB 4rak Chain A Binding Site BS01

Receptor Information
>4rak Chain A (length=236) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VQLTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQR
FAHFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETA
RRYNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDD
AEYALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLR
FPRMLMKLVSLRTLSSVHSEQVFALRKLPPLLSEIW
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 A Residue 503 [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)		F271 T272 L274 A275 S278 M312 T316 R319 F329 L330 L345 I353
Binding residue
(residue number reindexed from 1)		F54 T55 L57 A58 S61 M95 T99 R102 F112 L113 L128 I136
Annotation score1
Binding affinityMOAD: Ki=14nM
PDBbind-CN: -logKd/Ki=7.85,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

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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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