Table 1.
Binding affinity of BEA compounds with Cdr1 and Cdr2.
| ZINC Id | Chemical name | Binding affinity kcal/mol |
rmsd/ub |
rmsd/lb |
|||
|---|---|---|---|---|---|---|---|
| Cdr1 | Cdr2 | Cdr1 | Cdr2 | Cdr1 | Cdr2 | ||
| ZINC85643633 | Beauvericin | −9.8 | −8.4 | 0.000 | 3.036 | 0.000 | 5.568 |
| ZINC95540658 | Beauvericin A | −10.3 | −10.1 | 0.000 | 0.000 | 0.000 | 0.000 |
| ZINC95607714 | Beauvericin H1 | −9.1 | −9.5 | 5.899 | 0.000 | 9.572 | 0.000 |
| ZINC95542396 | Beauvericin H2 | −9.6 | −10.7 | 16.142 | 0.000 | 20.455 | 0.000 |
| ZINC95613104 | Beauvericin H3 | −10.5 | −10.4 | 0.000 | 0.000 | 0.000 | 0.000 |
| ZINC95607711 | Beauvericin G1 | −11.0 | −8.8 | 0.000 | 21.689 | 0.000 | 25.254 |
| ZINC95613105 | Beauvericin G2 | −10.3 | −9.6 | 0.000 | 0.000 | 0.000 | 0.000 |
| ZINC28974061 | Beauvericin G3 | −10.3 | −9.0 | 0.000 | 10.572 | 0.000 | 14.905 |
| QZ59-RRR | −9.0 | −8.3 | 21.093 | 17.523 | 23.909 | 20.773 | |
| QZ59-SSS | −8.8 | −8.5 | 14.237 | 24.328 | 19.356 | 28.751 | |