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Structure of PDB 1pq6 Chain A Binding Site BS01

Receptor Information
>1pq6 Chain A (length=232) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTAAQELMIQQLVAAQLQCNKRSPKVTPWPQSRDARQQRFAHFTELAIIS
VQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHETECIT
FLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINI
FSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSL
RTLSSVHSEQVFALRLQDKKLPPLLSEIWDVH
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 A Residue 1500 [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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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)		F271 L274 A275 S278 M312 L313 T316 R319 F329 L330 F340 L345 F349 I350 I353 F354 H435 W457
Binding residue
(residue number reindexed from 1)		F43 L46 A47 S50 M84 L85 T88 R91 F101 L102 F112 L117 F121 I122 I125 F126 H207 W229
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.10,IC50=7.94nM
BindingDB: 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

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Molecular Function
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Biological Process
External links
PDB RCSB:1pq6, PDBe:1pq6, PDBj:1pq6
PDBsum1pq6
PubMed12819202
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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