Table 1.
Free energy of binding and residues involved in the interaction between the racetam derivatives and nine SV2A conformers during the MD trajectory (corresponding to every 2 ns during the last 16 ns), bold residues interacted most frequently.
| SV2Asnapshot | Ligand | ΔG(Kcal/mol) | Residues |
|---|---|---|---|
| 34 ns | LEV | -5.88 | G452, V453, F455, T456, L628, A664, S665, W666, A668, L669, D670, L689, C693 |
| BRIV | -6.58 | I273, V453, T456, Y461, Y462, A664, S665, W666, N667, A668, L669, D670, F686, L689, N690, C693 | |
| SEL | -6.06 | G452, V453, F455, T456, Y462, L628, A664, S665, W666, L669, D670, F686, L689, N690, C693 | |
| UCB30889 | -8.72 | D179, I273, M449, M450, G452, V453, F455, T456, Y461, Y462, L628, A664, S665, W666, L669, D670, L689, N690, C693 | |
| 36 ns | LEV | -5.49 | I273, V453, T456, Y461, Y462, S665, W666, N667, D670, F686, L689, N690, C693, K694 |
| BRIV | -6.28 | D179, V183, I273, W300, T456, Y461, Y462, S665, W666, N667, D670, F686, L689, N690, C693, K694, L695 | |
| SEL | -5.83 | I273, G452, V453, F455, T456, Y461, Y462, A664, S665, W666, N667, L669, D670, F686, L689, N690, C693, K694 | |
| UCB30889 | -8.8 | I273, G452, V453, T456, Y461, Y462, L628, A664, S665, W666, A668, L669, D670, F686, L689, N690, C693, K694 | |
| 38 ns | LEV | -5.26 | M449, G452, V453, F455, T456, F459, L628, S632, A664, S665, W666, A668, L669, D670, L689 |
| BRIV | -6.16 | D179, I273, W300, T456, Y461, Y462, A664, S665, W666, D670, F686, L689, N690, C693 | |
| SEL | -5.5 | V183, G205, G208, L209, Y212, T456, M457, S458, S460, Y461, Y462, G463, A697, I701 | |
| UCB30889 | -8.36 | V183, V186, K204, G205, G208, L209, Y212, T456, M457, S460, Y461, Y462, V466, A697, I701 | |
| 40 ns | LEV | -5.42 | D179, V183, I273, W300, T456, Y461, Y462, S665, W666, F686, N690, C693, K694 |
| BRIV | -6.4 | D179, I273, W300, Y461, Y462, S665, W666, D670, F686, L689, N690, K694, C693 | |
| SEL | -5.9 | D179, V183, I273, W300, Y461,Y462, S665, W666, D670, F686, L689, N690, C693, K694 | |
| UCB30889 | -8.25 | I273, G452, V453, F455, T456, F459, Y461, Y462, A664, S665, W666, L669, D670, F686, L689, N690, C693, K694 | |
| 42 ns | LEV | -5.67 | G452, V453, F455, T456, L628, A664, S665, W666, N667, A668, L669, D670, V671, L689 |
| BRIV | -6.25 | G452, F455, V453, T456, Y462, A664, S665, W666, L669, D670, F686, L689, N690, C693 | |
| SEL | -5.81 | G452, V453, F455, T456, Y461, Y462, L628, A664, S665, W666, A668, L669, D670, F686, L689, N690, C693 | |
| UCB30889 | -8.49 | I273, G452, V453, F455, T456, Y461, Y462, L628, A664, S665, W666, A668, L669, D670, F686, L689, N690, C693 | |
| 44 ns | LEV | -5.67 | L176, D179, V183, Y212, I273, F277, W300, Y461, Y462, S665, W666, N690, K694 |
| BRIV | -6.91 | L176, D179, V183, Y212, I273, F277, W300, Y461, Y462, S665, W666, N667, D670, F686, N690, K694 | |
| SEL | -6.43 | L176, D179, V183, Y212, I273, F277, W300, Y461, Y462, S665, W666, N667, D670, N690, K694 | |
| UCB30889 | -7.82 | L176, D179, V183, Y212, I273, F277, W300, V453, T456, Y461, Y462, S665, W666, L669, D670, F686, L689, N690, C693, K694 | |
| 46 ns | LEV | -5.95 | M449, M450, G452, V453, F455, T456, L628, A664, S665, A668, L669, D670, L689, C693 |
| BRIV | -7.01 | M449, M450, G452, V453, F455, T456, F459, L628, A664, S665, A668, L669, D670, L689, C693 | |
| SEL | -6.88 | M449, M450, G452, V453, F455, T456, F459, L628, A664, S665, A668, L669, D670, L689, C693 | |
| UCB30889 | -8.51 | E182, V183, V186, K204, G205, L207, G208, L209, V211, Y212, R262, Y462, G463, V466 | |
| 48 ns | LEV | -5.73 | M449, G452, V453, F455, T456, L628, A664, S665, A668, L669, D670, L689, C693 |
| BRIV | -6.24 | L176, D179, I273, F277, W300, Y461, Y462, S665, W666, D670, F686, N690, K694 | |
| SEL | -6.04 | M449, G452, V453, W454, F455, T456, L628, A664, S665, A668, L669, D670, F686, L689, N690, C693 | |
| UCB30889 | -8.82 | I273, F277, G452, V453, F455, T456, F459, Y461, Y462, A664, S665, W666, L669, D670, F686, L689, N690, C693, K694 | |
| 50 ns | LEV | -5.33 | L176, D179, I273, F277, W300, T456, Y461, Y462, S665, W666, D670, F686, N690, K694 |
| BRIV | -6.67 | F277, G452, V453, F455, T456, Y461, A664, S665, W666, N667, L669, D670, F686, L689, N690, C693 | |
| SEL | -6.29 | F277, G452, V453, F455, T456, Y461, S665, W666, N667, L669, D670, F686, L689, N690, C693 | |
| UCB30889 | -8.33 | I273, F277, G452, V453, F455, T456, Y461, Y462, A664, S665, W666, L669, D670, F686, L689, N690, C693, K694 | |