1FZZ

THE CRYSTAL STRUCTURE OF THE COMPLEX OF NON-PEPTIDIC INHIBITOR ONO-6818 AND PORCINE PANCREATIC ELASTASE.

Summary for 1FZZ

• Entry DOI: 10.2210/pdb1fzz/pdb
• Descriptor: ELASTASE 1, 2-(5-AMINO-6-OXO-2-PHENYL-6H-PYRIMIDIN-1-YL)-N-[2-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)-1-(METHYLETHYL)-2-HYDROXYETHYL]ACETAMIDE (3 entities in total)
• Functional Keywords: enzyme-inhibitor complex, hydrolase
• Biological source: Sus scrofa (pig)
• Cellular location: Secreted: P00772
• Total number of polymer chains: 1
• Total formula weight: 26383.54

Authors

Odagaki, Y.,Ohmoto, K.,Matsuoka, S.,Hamanaka, N.,Nakai, H.,Toda, M.,Katsuya, Y. (deposition date: 2000-10-04, release date: 2001-10-04, Last modification date: 2017-10-04)

Primary citation

Odagaki, Y.,Ohmoto, K.,Matsuoka, S.,Hamanaka, N.,Nakai, H.,Toda, M.,Katsuya, Y.
The crystal structure of the complex of non-peptidic inhibitor of human neutrophil elastase ONO-6818 and porcine pancreatic elastase.
Bioorg.Med.Chem., 9:647-651, 2001

PubMed Abstract: The crystal structure of a new inhibitor of human neutrophil elastase (HNE), N-[2-[5-(tert-butyl)-1,3,4-oxadiazol-2-yl]-(IRS)-1-(methylethyl)-2-oxoethyl]-2-(5-amino-6-oxo-2-phenyl-6H-pyrimidin-1-ly)acetamide (ONO-6818, 1) complexed to porcine pancreatic elastase (PPE) has been determined at 1.86 A resolution. Analytical results provided evidence of a 1:1 complex in which the electrophilic ketone of 1 covalently bound to O gamma of Ser195 at the active site of PPE. The role of the unique electron-withdrawing ketone of 1 has been elucidated.

PubMed: 11310599
DOI: 10.1016/S0968-0896(00)00277-7

Experimental method

X-RAY DIFFRACTION (1.86 Å)