Table 2.
Molecular docking predicts that ADEP4, Sclerotiamide, and Birabresib selectively bind to specific amino acid residues (Supplementary Fig. S1) at the interface of two adjacent ClpP subunits from Bacillus subtills
| ClpP residues | ADEP4 | Sclerotiamide | Birabresib | Birabresib matching |
|---|---|---|---|---|
| Ala107 | 0 | 1 | 0 | 1 |
| Ala45 | 1 | 0 | 1 | 2 |
| Arg15 | 1 | 1 | 0 | 2 |
| Arg22 | 1 | 1 | 1 | 3 |
| Asp18 | 1 | 1 | 1 | 3 |
| ASP71 | 1 | 0 | 0 | 1 |
| Gln46 | 1 | 0 | 1 | 2 |
| Gln81 | 0 | 1 | 0 | 1 |
| Glu14 | 0 | 1 | 0 | 1 |
| Glu53 | 0 | 1 | 0 | 1 |
| His156 | 1 | 1 | 0 | 2 |
| Ile19 | 1 | 1 | 1 | 3 |
| Ile29 | 0 | 0 | 1 | 1 |
| Ile83 | 1 | 1 | 0 | 2 |
| Leu24 | 1 | 1 | 1 | 3 |
| Leu42 | 0 | 0 | 1 | 1 |
| Lys108 | 0 | 1 | 0 | 1 |
| Lys25 | 1 | 1 | 1 | 3 |
| Lys84 | 0 | 1 | 0 | 1 |
| Met98 | 1 | 0 | 0 | 1 |
| Phe17 | 1 | 1 | 1 | 3 |
| Phe30 | 1 | 0 | 1 | 2 |
| Phe49 | 1 | 1 | 1 | 3 |
| Phe82 | 0 | 1 | 0 | 1 |
| Pro56 | 1 | 0 | 0 | 1 |
| Ser16 | 1 | 1 | 0 | 2 |
| Ser21 | 0 | 0 | 1 | 1 |
| Ser21 | 1 | 0 | 1 | 2 |
| Ser22 | 0 | 1 | 0 | 1 |
| Ser45 | 1 | 0 | 0 | 1 |
| Tyr20 | 1 | 0 | 1 | 2 |
| Val03 | 0 | 0 | 1 | 1 |
| Val5 | 1 | 0 | 0 | 1 |
| Sum | 21 | 19 | 16 |
Shaded numbers 2 or 3 indicates when Birabresib binds to the same ClpP amino acid residues as ADEP4 and/or Sclerotiamide.