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• W2054870583 abstract "Caspase-3 is a fundamental target for pharmaceutical interventions against a variety of diseases involving disregulated apoptosis. The enzyme is active as a dimer with two symmetry-related active sites, each featuring a Cys-His catalytic dyad and a selectivity loop, which recognizes the characteristic DEVD pattern of the substrate. Here, a molecular dynamics study of the enzyme in complex with two pentapeptide substrates DEVDG is presented, which provides a characterization of the dynamic properties of the active form in aqueous solution. The mobility of the substrate and that of the catalytic residues are rather low indicating a distinct preorganization effect of the Michaelis complex. An essential mode analysis permits us to identify coupled motions between the two monomers. In particular, it is found that the motions of the two active site loops are correlated and tend to steer the substrate toward the reactive center, suggesting that dimerization has a distinct effect on the dynamic properties of the active site regions. The selectivity loop of one monomer turns out to be correlated with the N-terminal region of the p12 subunit of the other monomer, an interaction that is also found to play a fundamental role in the electrostatic stabilization of the quaternary structure. To further characterize the specific influence of dimerization on the enzyme essential motions, a molecular dynamics analysis is also performed on the isolated monomer." @default.
• W2054870583 created "2016-06-24" @default.
• W2054870583 creator A5036398547 @default.
• W2054870583 creator A5043471682 @default.
• W2054870583 creator A5087482363 @default.
• W2054870583 date "2003-04-01" @default.
• W2054870583 modified "2023-09-30" @default.
• W2054870583 title "Molecular Dynamics Studies of Caspase-3" @default.
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• W2054870583 doi "https://doi.org/10.1016/s0006-3495(03)75026-7" @default.
• W2054870583 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/1302787" @default.
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• W2054870583 hasPublicationYear "2003" @default.
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