The success rates under a RMSD threshold of 2 Å for different metal types given by different docking toolsa.
| Metal types (no.) | Success rates (2 Å) | ||
|---|---|---|---|
| Glide SP | PLANTS | AutoDock Vina | |
| Zn (1367) | 31.09% (1367) | 74.91% (1335) | 87.61% (1227) |
| Mg (504) | 33.33% (504) | 74.6% (496) | 81.68% (475) |
| Mn (311) | 33.01% (309) | 74.1% (278) | 80.22% (273) |
| Ca (238) | 47.90% (238) | 73.0% (237) | 91.79% (195) |
| ZnMg (233) | 22.32% (233) | 75.0% (232) | 82.96% (223) |
| ZnCa (147) | 53.74% (147) | 55.71% (140) | 84.55% (123) |
| Fe (79) | 44.30% (79) | 81.01% (79) | 86.84% (76) |
| Other (180) | 37.22% (180) | 79.33% (179) | 85.80% (169) |
a
The values in brackets in the first column represent the actual number of complexes in the final dataset, and the values in brackets in the second to fourth columns represent the successful redocked number for each docking program.