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Structure paper

TitleIn Silico Identification and Crystal Structure Validation of Caspase-3 Inhibitors without a P1 Aspartic Acid Moiety.
Journal, issue, pagesActa Crystallogr. ,Sect. F, Vol. 67, Page 842-, Year 2011
Publish dateNov 17, 2010 (structure data deposition date)
AuthorsGanesan, R. / Jelakovic, S. / Mittl, P.R. / Caflisch, A. / Grutter, M.G.
External linksActa Crystallogr. ,Sect. F / PubMed:21821879
MethodsX-ray diffraction
Resolution1.54 - 1.89 Å
Structure data

PDB-2xyg:
Caspase-3:CAS329306
Method: X-RAY DIFFRACTION / Resolution: 1.54 Å

PDB-2xyh:
Caspase-3:CAS60254719
Method: X-RAY DIFFRACTION / Resolution: 1.89 Å

PDB-2xyp:
Caspase-3:CAS26049945
Method: X-RAY DIFFRACTION / Resolution: 1.86 Å

Chemicals

ChemComp-TQ8:
N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide / protease inhibitor*YM

ChemComp-HOH:
WATER

ChemComp-TQ9:
5-CHLORO-4-OXOPENTANOIC ACID

ChemComp-XVE:
PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE

Source
  • homo sapiens (human)
KeywordsHYDROLASE / IN SILICO SCREENING / DOCKING / APOPTOSIS

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