Structure of PDB 2xyj Chain A Binding Site BS01

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 1441 [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)		V245 F246 C249 T252 V305 V312 F324 I327 I328 H413
Binding residue
(residue number reindexed from 1)		V68 F69 C72 T75 V128 V135 F147 I150 I151 H236
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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