Table II.
Atomic ESP charges of the orotidine ring and ε-NH3 group of Lys72 at reactant and transition states. Mulliken charges are also shown in parenthesis.
| atom | charge (au) | |
|---|---|---|
|
| ||
| Reactant state | Transition state | |
| Nε-Lys72 | −1.060 (−0.479) | −0.498 (−0.409) |
| Hε1-Lys72 | 0.451 (0.414) | 0.226 (0.491) |
| Hε2-Lys72 | 0.836 (0.509) | 0.996 (0.505) |
| Hε3-Lys72 | 0.786 (0.528) | 0.556 (0.511) |
| N1 | 0.115 (0.607) | −0.116 (0.458) |
| C6 | −0.047 (0.590) | −0.234 (−0.184) |
| C7 | 0.851 (−0.572) | 0.729 (0.126) |
| O71 | −0.667 (−0.206) | −0.500 (−0.174) |
| O72 | −0.737 (−0.288) | −0.522 (−0.145) |
| C2 | 0.924 (0.755) | 1.053 (0.633) |
| O2 | −0.738 (−0.328) | −0.794 (−0.360) |
| N3 | −0.787 (−0.654) | −0.842 (−0.671) |
| H3 | 0.413 (0.571) | 0.400 (0.555) |
| C4 | 0.971 (0.095) | 1.054 (0.070) |
| O4 | −0.841 (−0.609) | −0.910 (−0.652) |
| C5 | −0.623 (−0.658) | −0.662 (0.115) |
| H5 | 0.229 (0.234) | 0.185 (0.211) |