The result showed a trend that the DFSMs with higher catalytic ability ( 2n , 2s , 2u , and Im-C6-Phe) have relatively smaller dissociation constants compared with the DFSMs with poor catalytic efficiency ( 2a and 2k ), which was consistent with docking simulation results.
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Co-Crystal Structure-Guided Optimization of Dual-Functional Small Molecules for Improving the Peroxygenase Activity of Cytochrome P450BM3.
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