Table 1.
Starting Models Used for MD simulations.
| Models | Abbreviation | Crystal structure | Drug | MD |
|---|---|---|---|---|
| 1 | 4M1M (A, apo) | 4M1M molecule A | none | 300 ns |
| 2 | 4M2S (A, apo) | 4M2S molecule A | removed | 100 ns |
| 3 | 4M2T (A, apo) | 4M2T molecule A | removed | 100 ns |
| 4 | 4M1M (B, apo) | 4M1M molecule B | none | 100 ns |
| 5 | 4M2S (B, apo) | 4M2S molecule B | removed | 100 ns |
| 6 | 4M2T (B, apo) | 4M2T molecule B | removed | 100 ns |
| 7 | 4M2S (A, QZ59-RRR) | 4M2S molecule A | cyclic-tris-(R)-valineselenazole (QZ59-RRR) | 300 ns |
| 8 | 4M2S (B, QZ59-RRR) | 4M1M molecule B | cyclic-tris-(R)-valineselenazole (QZ59-RRR); | 100 ns |
| 9 | 4M2S (A, QZ59-RRR(S)) | 4M2S molecule A | cyclic-tris-(R)-valinethiazole (QZ59-RRR(S)) | 100 ns |
| 10 | 4M2S (B, Irinotecan) | 4M2S molecule B | Irinotecan (docked) | 100 ns |
| 11 | 4M2S (A, Vinblastine) | 4M2T molecule A | Vinblastine (docked) | 100 ns |
| 12 | 4M2S (A, Etoposide) | 4M2T molecule A | Etoposide (docked) | 100 ns |