Structure of PDB 1pq6 Chain B Binding Site BS01

Receptor Information
>1pq6 Chain B (length=241) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTAAQELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFA
HFTELAIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARR
YNHETECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAE
YALLIAINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFP
RMLMKLVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDVH
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 chain1pq6 Chain B Residue 2500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1pq6 The three-dimensional structure of the liver X receptor beta reveals a flexible ligand-binding pocket that can accommodate fundamentally different ligands.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		S242 L274 S278 I309 M312 L313 T316 F329 L330 F340 F349 I353 F354 H435 W457
Binding residue
(residue number reindexed from 1)		S23 L55 S59 I90 M93 L94 T97 F110 L111 F121 F130 I134 F135 H216 W238
Annotation score1
Binding affinityBindingDB: EC50=40.0nM,IC50=23nM,Ki=2.2nM
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
View graph for
Biological Process
External links
PDB RCSB:1pq6, PDBe:1pq6, PDBj:1pq6
PDBsum1pq6
PubMed12819202
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

[Back to BioLiP]