Structure of PDB 1xls Chain H Binding Site BS02

Receptor Information
>1xls Chain H (length=242) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NQQQKELVQILLGAHTRHVGPLFDQFVQFRPPAYLFMHHRPFQPRGPVLP
LLTHFADINTFMVQQIIKFTKDLPLFRSLTMEDQISLLKGAAVEILHISL
NTTFCLQTENFFCGPLCYKMEDAVHAGFQYEFLESILHFHKNLKGLHLQE
PEYVLMAATALFSPDRPGVTQREEIDQLQEEMALILNNHIMEQQSRLQSR
FLYAKLMGLLADLRSINNAYSYELQRLEELSAMTPLLGEICS
Ligand information
Ligand IDTCD
InChIInChI=1S/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H
InChIKeyBAFKRPOFIYPKBQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1Oc2c(cc(cn2)Cl)Cl)Oc3c(cc(cn3)Cl)Cl
CACTVS 3.341Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
ACDLabs 10.04Clc3cc(Cl)cnc3Oc2ccc(Oc1ncc(Cl)cc1Cl)cc2
FormulaC16 H8 Cl4 N2 O2
Name3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOXY}PYRIDINE
ChEMBLCHEMBL488803
DrugBank
ZINCZINC000001751810
PDB chain1xls Chain H Residue 808 [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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PDB1xls The nuclear xenobiotic receptor CAR: structural determinants of constitutive activation and heterodimerization.
Resolution2.96 Å
Binding residue
(original residue number in PDB)		N175 F227 Y234 F244 F248 I252 Y336 E339 L346 L353
Binding residue
(residue number reindexed from 1)		N59 F111 Y118 F128 F132 I136 Y220 E223 L230 L237
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0003677 DNA binding
GO:0004879 nuclear receptor activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

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Molecular Function
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Biological Process
External links
PDB RCSB:1xls, PDBe:1xls, PDBj:1xls
PDBsum1xls
PubMed15610733
UniProtO35627|NR1I3_MOUSE Nuclear receptor subfamily 1 group I member 3 (Gene Name=Nr1i3)

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