Molecular dynamics and experimental analysis of the conversion of 3PA 6,6.
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| Variant | Relative abundance of a hydrogen bond donated by the reacting NH-group and accepted by the engineered side chain in TSa (%) | Relative abundance of a hydrogen bond donated by the reacting NH-group and accepted by water in TSa (%) | Total relative abundance of a hydrogen bond in TSb (%) | Experimental activity mol mol−1c |
| TcC wild type | — | 0.3 | 0.3 | 80 ± 37 |
| TcCI1 79A | — | 2.5 | 2.5 | 540 ± 32 |
| TcCI1 79N | 2.4 | 1.4 | 3.7 | 1196 ± 43 |
| TcCI1 79Q | 0.2 | 0.5 | 0.7 | 485 ± 27 |
| HiC wild type | — | 0.5 | 0.5 | 1227 ± 327 |
| HiCI167Q | — | 1.4 | 1.4 | 543 ± 122 |
| HiCL64H/I167Q | — | 0.6 | 0.6 | 634 ± 203 |
a
Refers to weak hydrogen bonds. Average value from analysis of duplicate 100 ns MD-simulations. For each trajectory of wild type and variants, 38 000 snapshots were analyzed for TcC and 40 000 snapshots for HiC.
b
Total relative probability of formation of a weak key hydrogen bond to the scissile NH-group.
c
The experiments were run in potassium phosphate buffer pH 7 at 50 °C and 100 rpm.