Structure of PDB 3ipq Chain A Binding Site BS02

Receptor Information
>3ipq Chain A (length=220) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QLSPEQLGMIEKLVAAQQTPWPEARQQRFAHFTELAIVSVQEIVDFAKQL
PGFLQLSREDQIALLKTSAIEVMLLETSRRYNPGSESITFLKDFSYNRED
FAKAGLQVEFINPIFEFSRAMNELQLNDAEFALLIAISIFSADRPNVQDQ
LQVERLQHTYVEALHAYVSIHHPHDRLMFPRMLMKLVSLRTLSSVHSEQV
FALRLQDKKLPPLLSEIWDV
Ligand information
Ligand ID965
InChIInChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)
InChIKeyNAXSRXHZFIBFMI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 11.02Clc1c(cccc1CN(CCCOc2cc(ccc2)CC(=O)O)CC(c3ccccc3)c4ccccc4)C(F)(F)F
CACTVS 3.352OC(=O)Cc1cccc(OCCCN(CC(c2ccccc2)c3ccccc3)Cc4cccc(c4Cl)C(F)(F)F)c1
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(CN(CCCOc2cccc(c2)CC(=O)O)Cc3cccc(c3Cl)C(F)(F)F)c4ccccc4
OpenEye OEToolkits 1.7.0c1ccc(cc1)C(C[N@](CCCOc2cccc(c2)CC(=O)O)Cc3cccc(c3Cl)C(F)(F)F)c4ccccc4
FormulaC33 H31 Cl F3 N O3
Name[3-(3-{[2-chloro-3-(trifluoromethyl)benzyl](2,2-diphenylethyl)amino}propoxy)phenyl]acetic acid
ChEMBLCHEMBL59030
DrugBankDB03791
ZINCZINC000003966253
PDB chain3ipq Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ipq X-ray structures of the LXRalpha LBD in its homodimeric form and implications for heterodimer signaling.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F257 L260 S264 I295 M298 L299 T302 R305 F315 L316 F326 F335 I336 I339 F340 W443
Binding residue
(residue number reindexed from 1)		F32 L35 S39 I70 M73 L74 T77 R80 F90 L91 F101 F110 I111 I114 F115 W218
Annotation score1
Binding affinityMOAD: Ki=27nM
PDBbind-CN: -logKd/Ki=7.57,Ki=27nM
BindingDB: EC50=200nM,IC50=235nM
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:3ipq, PDBe:3ipq, PDBj:3ipq
PDBsum3ipq
PubMed20382159
UniProtQ13133|NR1H3_HUMAN Oxysterols receptor LXR-alpha (Gene Name=NR1H3)

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