Structure of PDB 2xyw Chain A Binding Site BS01

Receptor Information
>2xyw 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]
DLKAFSKHIYNAYLKNFNMTKKKARSILTGKAPFVIHDIETLWQAEKGLV
WKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFSSLFLND
QVTLLKYGVHEAIFAMLASIVNKDGLLVANGSGFVTREFLRSLRKPFSDI
IEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTI
LRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETET
SLHPLLQEIYKDM
Ligand information
Ligand ID08S
InChIInChI=1S/C22H20ClFN4O3S3/c1-12(2)21-26-27-22(33-21)28-34(30,31)15-6-3-13(4-7-15)9-10-25-20(29)19-18(23)16-8-5-14(24)11-17(16)32-19/h3-8,11-12H,9-10H2,1-2H3,(H,25,29)(H,27,28)
InChIKeyXDXFUKUYVISSEI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.6.1CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNC(=O)c3c(c4ccc(cc4s3)F)Cl
CACTVS 3.352CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNC(=O)c3sc4cc(F)ccc4c3Cl)cc2)nn1
FormulaC22 H20 Cl F N4 O3 S3
Name3-CHLORO-6-FLUORO-N-[2-[4-[(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)SULFAMOYL]PHENYL]ETHYL]-1-BENZOTHIOPHENE-2-CARBOXAMIDE
ChEMBL
DrugBank
ZINCZINC000064746605
PDB chain2xyw 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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PDB2xyw Sulfonylthiadiazoles with an Unusual Binding Mode as Partial Dual Peroxisome Proliferator-Activated Receptor (Ppar) Gamma / Delta Agonists with High Potency and in-Vivo Efficacy
Resolution3.14 Å
Binding residue
(original residue number in PDB)		W228 V245 C249 T252 T253 F291 L294 V305 I327 I328 H413
Binding residue
(residue number reindexed from 1)		W51 V68 C72 T75 T76 F114 L117 V128 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:2xyw, PDBe:2xyw, PDBj:2xyw
PDBsum2xyw
PubMed21400663
UniProtQ03181|PPARD_HUMAN Peroxisome proliferator-activated receptor delta (Gene Name=PPARD)

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