Table 8.
Potential ligand-protein molecular docking interactions of ampicillin (4) with identified proteins.
| Enzymatic protein | Cluster number | Cluster element | BE (KCal/mol) | No. of HB | No. of HBL atoms | No. of HBR atoms | Binding interactions | BL (A°) | BA (°) | HB type |
|---|---|---|---|---|---|---|---|---|---|---|
| 5FGK (chain A) - transferase - CDK8 associated CycC | 5 | 0 | -8.4767 | 3 | 3 | 3 | Ligand[N(2)-H(17)]--ASP173(OCOH) | 2.1290 | — | Acceptor |
| Ligand[C(8)-O(3)]----LYS52(HNCH2) | 2.1803 | — | Donor | |||||||
| Ligand[O(1)-H(3)]--------VAL27(OC) | 2.3334 | — | Acceptor | |||||||
|
| ||||||||||
| 1AB4 (chain A) - topoisomerase -59KDA fragment of gyrase A | 1 | 4 | -7.8486 | 3 | 3 | 3 | Ligand[O(1)-H(3)]---ASP104(OCOH) | 2.1401 | — | Acceptor |
| Ligand[N(2)-H(18)]--ASP515(OCOH) | 2.4497 | — | Acceptor | |||||||
| Ligand[C(5)-O]-----------LYS129(HN) | 2.1821 | — | Donor | |||||||