Structure of PDB 2xyx Chain A Binding Site BS01

Receptor Information
>2xyx Chain A (length=261) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KAFSKHIYNAYLKNFNMTKKKARSILTGKAPFVIHDIETLWQAEKGLVWK
QLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLNDQV
TLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDIIE
PKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILR
ALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSL
HPLLQEIYKDM
Ligand information
Ligand IDZ00
InChIInChI=1S/C19H19ClF3N5O2S2/c1-11(2)17-26-27-18(31-17)28-32(29,30)14-5-3-12(4-6-14)7-8-24-16-15(20)9-13(10-25-16)19(21,22)23/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)(H,27,28)
InChIKeyGDSMHVUQGITIAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNc3c(cc(cn3)C(F)(F)F)Cl
CACTVS 3.352CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNc3ncc(cc3Cl)C(F)(F)F)cc2)nn1
FormulaC19 H19 Cl F3 N5 O2 S2
Name4-[2-[[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]AMINO]ETHYL]-N-(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)BENZENESULFONAMIDE
ChEMBL
DrugBank
ZINC
PDB chain2xyx 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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PDB2xyx Sulfonylthiadiazoles with an Unusual Binding Mode as Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma / Delta Agonists with High Potency and in-Vivo Efficacy
Resolution2.7 Å
Binding residue
(original residue number in PDB)		L219 W228 C249 V305 V312 F324 I327 I328 H413
Binding residue
(residue number reindexed from 1)		L40 W49 C70 V126 V133 F145 I148 I149 H234
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:2xyx, PDBe:2xyx, PDBj:2xyx
PDBsum2xyx
PubMed21400663
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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