Structure of PDB 4nqa Chain I Binding Site BS04

Receptor Information
>4nqa Chain I (length=385) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGPAPKMLGHELCRVCGDKASGFHYNVLSCEGCKGFFRRSVVRGGARRYA
CRGGGTCQMDAFMRRKCQQCRLRKCKEAGMREQCVLSEEQIRKKKIRKQQ
QQESQSQSQSPVGPQGSSSSASGPGASPGGSEAGSQGSGEGEGVQLTAAQ
ELMIQQLVAAQLQCNKRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTEL
AIISVQEIVDFAKQVPGFLQLGREDQIALLKASTIEIMLLETARRYNHET
ECITFLKDFTYSKDDFHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLI
AINIFSADRPNVQEPGRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMK
LVSLRTLSSVHSEQVFALRLQDKKLPPLLSEIWDV
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 chain4nqa Chain I Residue 501 [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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PDB4nqa Structure of the retinoid X receptor alpha-liver X receptor beta (RXR alpha-LXR beta ) heterodimer on DNA.
Resolution3.102 Å
Binding residue
(original residue number in PDB)		F271 L274 S278 I309 M312 L313 T316 R319 I327 F329 L330 F340 L345 F349 I350 I353 F354 H435 W457
Binding residue
(residue number reindexed from 1)		F197 L200 S204 I235 M238 L239 T242 R245 I253 F255 L256 F266 L271 F275 I276 I279 F280 H361 W383
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:0003700 DNA-binding transcription factor activity
GO:0004879 nuclear receptor activity
GO:0008270 zinc ion binding
GO:0043565 sequence-specific DNA binding
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0006629 lipid metabolic process

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4nqa, PDBe:4nqa, PDBj:4nqa
PDBsum4nqa
PubMed24561505
UniProtP55055|NR1H2_HUMAN Oxysterols receptor LXR-beta (Gene Name=NR1H2)

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