MOLECULAR-DYNAMICS SIMULATION OF A PHOSPHOLIPASE-A2 SUBSTRATE COMPLEX
作者： Sean T. Jones , Peter Ahlström , Herman J.C. Berendsen , Richard W. Pickersgill
DOI: 10.1016/0167-4838(93)90139-I
关键词: Substrate (chemistry) 、 Molecule 、 Chemical physics 、 Stereochemistry 、 Phospholipase 、 Binding site 、 Molecular dynamics 、 Chemistry 、 Transition state analog 、 Phospholipase A2 、 Phospholipase A
摘要: We have used knowledge of the three-dimensional structure phospholipids and phospholipases A2 together with biochemical data, computer graphics modelling a 48 ps molecular dynamics simulation to predict phospholipase A2-substrate complex. There is remarkable similarity between this predicted enzyme-substrate complex that can be deduced from observed enzyme-inhibitor Molecular highlights importance calcium-ion in substrate binding persistence His-48 water-hydrogen bond compatible proposed role water molecule as nucleophile catalysis.
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