Favored reaction mechanism of calcium-dependent phospholipase A(2). Insights from density functional exploration.

Abstract

The sn-2 acyl hydrolysis of phospholipids catalyzed by phospholipase A(2) (PLA(2)) was investigated at the density functional B3LYP level. The PLA(2) active site is represented by quantum-chemical models that are based on available X-ray crystal structures. The two still controversial catalytic triad and calcium-coordinated oxyanion reaction mechanisms were… (More)
DOI: 10.1021/jp1003819

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