Molecular dynamics simulations of phospholipases A2 |
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Authors: | Demaret, Jean-Philippe Brunie, Simone |
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Affiliation: | Laboratoire de Biochimie (CNRS UA 240). Ecole Polytechnique 91128 Palaiseau Cedex, France |
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Abstract: | An extensive molecular dynamics study of phospholipases A2 frompancreatic bovine and Crotalus atrox venom has shown that thewell-conserved homologous core of the phospholipases A2, includingthe so called catalytic network, is very stable during the courseof the calculations. The fluctuations which occur are locatedin segments which have significantly different three-dimensionalconformations in the two phospholipases A2 studied, suggestingthat a particularly stable core conformation gives rise to alarge homologous family of similar three-dimensional structure.The calcium ion, which exhibits a crucial structural role inthe monomeric phospholipases A2, appears not to be requiredto stabilize the C.atrox dimer. Moreover, the behaviour of thedimeric structure during the dynamics raises the question ofa possible dissociation of the two subunits into functionalmonomers. |
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Keywords: | molecular dynamics simulations/ molecular mechanics/ phospholipase A2 |
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