Table 3.
Grid box coordinates used in molecular docking studies: the coordinates of the grid box for all of the macromolecular targets belonging to the DDR pathway used in the current study.
| Target | Full Name | PDB Code | x-D | y-D | z-D | Spacing (Ả) | X-Center | Y-Center | Z-Center |
|---|---|---|---|---|---|---|---|---|---|
| APE-1 | DNA-(apurinic or apyrimidinic site) endonuclease | 6MKO | 50 | 50 | 50 | 0.381 | 20.283 | 22.147 | 20.508 |
| ATR | Serine/threonine-protein kinase ATR | 4WAF | 40 | 40 | 46 | 0.397 | −1.215 | 8.294 | −17.439 |
| ATM | Serine/threonine-protein kinase ATR | 7NI5 | 40 | 40 | 40 | 0.397 | 111.559 | 150.337 | 210.394 |
| CHK1 | Serine/threonine-protein kinase Chk1 | 2YM8 | 40 | 40 | 40 | 0.414 | 15.394 | −1.219 | 11.745 |
| CHK2 | Serine/threonine-protein kinase Chk2 | 2W0J | 40 | 40 | 46 | 0.408 | 37.373 | −31.962 | 9.087 |
| PARP-1 | Poly [ADP-ribose] polymerase 1 | 7ONS | 40 | 40 | 46 | 0.397 | 10.962 | 42.743 | 7.819 |
| RPA70 | Replication protein A 70 kDa DNA-binding subunit | 4IJL | 40 | 40 | 46 | 0.369 | −5.944 | −9.334 | 1.963 |
| TOP1 | Topoisomerase I | 1TL8 | 40 | 40 | 40 | 0.392 | 22.245 | −4.32 | 27.329 |
| TOP2B | Topoisomerase II | 3QX3 | 40 | 40 | 40 | 0.553 | 32.884 | 95.413 | 50.785 |
| WEE1 | Wee1-like protein kinase | 2IN6 | 40 | 40 | 40 | 0.408 | 3.987 | 52.579 | 26.054 |