Structure of PDB 2xyj Chain A Binding Site BS02

Receptor Information
>2xyj Chain A (length=263) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADLKAFSKHIYNAYLKNFNMTKKKARSILTGSHTAPFVIHDIETLWQAEK
GLVWKQGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLND
QVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDI
IEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTI
LRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETET
SLHPLLQEIYKDM
Ligand information
Ligand IDWLM
InChIInChI=1S/C21H23ClN4O4S2/c1-13(2)20-24-25-21(31-20)26-32(28,29)16-7-4-14(5-8-16)10-11-23-19(27)17-12-15(22)6-9-18(17)30-3/h4-9,12-13H,10-11H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyKKIKKQSSRVPOIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3cc(ccc3OC)Cl
CACTVS 3.352COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)Nc3sc(nn3)C(C)C
FormulaC21 H23 Cl N4 O4 S2
Name5-CHLORO-2-METHOXY-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]BENZAMIDE
ChEMBL
DrugBank
ZINCZINC000064744288
PDB chain2xyj Chain A Residue 1442 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xyj Sulfonylthiadiazoles with an Unusual Binding Mode as Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma / Delta Agonists with High Potency and in-Vivo Efficacy
Resolution2.3 Å
Binding residue
(original residue number in PDB)		P431 L432 E435
Binding residue
(residue number reindexed from 1)		P254 L255 E258
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
Cellular Component
GO:0005634 nucleus

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2xyj, PDBe:2xyj, PDBj:2xyj
PDBsum2xyj
PubMed21400663
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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