Table 2.
Computed percent hydrogen bonding between the Y202N PRMT1 active site residues and the guanidino group of the bound Arg peptide over the 1000 ns aMD trajectory
| HB acceptor | HB Donor | WT [57] | Y202N |
|---|---|---|---|
| Glu144@OE(1+2) | ARG@HH12 | 94.5% | 5.7% |
| Glu144@OE(1+2) | ARG@HH22 | 53.2% | 3.4% |
| Glu144@O | ARG@HH(21+22) | N/A | 24.8% |
| Glu144@O | ARG@HH(11+12) | N/A | 12.8% |
| Glu153@OE(1+2) | ARG@HE | 92.2% | 33.2% |
| Glu153@OE(1+2) | ARG@HH21 | 62.6% | 14.7% |
| Glu153@OE(1+2) | ARG@HH(11+12) | N/A | 26.7% |
| His293@NE2 | ARG@HH11 | 60.4% | 12.0% |
A comparison is made to previously reported simulations of WT PRMT1.