Structure of PDB 4nqa Chain B Binding Site BS04

Receptor Information
>4nqa Chain B (length=369) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKGPAPKMLGHELCRVCGDKASGFHYNVLSCEGCKGFFRRSVVRGGARRY
ACRGGGTCQMDAFMRRKCQQCRLRKCKEAGMREQCVLSEEQIRKKKIRKQ
QQQESQSQSQSPVGPQGSSSQGSGEGEGVQLTAAQELMIQQLVAAQLQCN
KRSFSDQPKVTPWPLGADPQSRDARQQRFAHFTELAIISVQEIVDFAKQV
PGFLQLGREDQIALLKASTIEIMLLETARRYNHETECITFLKDFTYSKDD
FHRAGLQVEFINPIFEFSRAMRRLGLDDAEYALLIAINIFSADRPNVQEP
GRVEALQQPYVEALLSYTRIKRPQDQLRFPRMLMKLVSLRTLSSVHSEQV
FALRLQDKKLPPLLSEIWD
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 B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 T316 R319 F329 L330 F340 L345 F354 H435 W457
Binding residue
(residue number reindexed from 1)		F182 L185 S189 I220 M223 T227 R230 F240 L241 F251 L256 F265 H346 W368
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
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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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