Table 3 Percentage of frames during which a given residue of the acK18 binding site is in contact with acK18 (contact distance <4 Å) along the MD and TAMD trajectories
From: re-TAMD: exploring interactions between H3 peptide and YEATS domain using enhanced sampling
Pocket residue | MDYpt13 | MDYpt7 | MDYpt3 | TAMDYpt13 | TAMDYpt7 | TAMDYpt3 |
|---|---|---|---|---|---|---|
(%) | (%) | (%) | (%) | (%) | (%) | |
F31 | 89.2 | 98.4 | 88.1 | 1.0 | 0.5 | 5.6 |
W35 | 45.1 | 6.6 | 4.9 | 0.0 | 0.0 | 0.1 |
H59 | 55.7 | 99.9 | 99.9 | 5.0 | 1.3 | 9.7 |
S61 | 33.1 | 95.4 | 97.3 | 2.6 | 0.8 | 7.2 |
F62 | 98.2 | 100.0 | 99.9 | 0.8 | 0.3 | 5.5 |
S79 | 65.2 | 57.4 | 57.0 | 0.0 | 0.1 | 0.3 |
G80 | 99.6 | 96.6 | 99.0 | 0.1 | 0.0 | 1.9 |
Y81 | 100.0 | 100.0 | 100.0 | 5.2 | 0.6 | 9.5 |
A82 | 100.0 | 100.0 | 100.0 | 7.0 | 0.7 | 9.8 |
G83 | 100.0 | 100.0 | 100.0 | 6.9 | 0.7 | 9.3 |
F84 | 100.0 | 100.0 | 100.0 | 0.8 | 0.8 | 9.0 |
I85 | 52.2 | 5.3 | 11.0 | 8.1 | 2.1 | 6.4 |
L109 | 37.4 | 14.3 | 6.8 | 6.3 | 0.3 | 0.1 |