Table 9. Interactions of Compounds 7e, 7i, 7h, and AZA with 5U0F.
| compound no. | energy S kcal/mol | rmsd–refine | amino acids contributed in the interaction | length of bonds Å |
|---|---|---|---|---|
| AZA | –2.2591 | 1.4460 | Thr 199 | H-bond 2.97 Å (S=O) |
| Zn 301 | ionic bond (S=O) | |||
| 7ea | –6.5441 | 1.3601 | His 94 | arene-H of phenyl ring |
| Zn 301 | C=O thiazole ring | |||
| 7eb | –4.6934 | 0.9475 | Zn 301 | CN group |
| Thr 200 | arene-H of S-thiazole | |||
| 7ia | –6.7493 | 2.0325 | Zn 301 | C=O of thiazole ring |
| 7ib | –5.6139 | 0.9538 | Asn 62 | C=O thiazole ring |
| Leu 128 | arene-H of phenyl ring | |||
| 7ha | –6.9086 | 1.8485 | Zn 301 | C=O of thiazole ring |
| 7hb | –6.1544 | 1.7606 | His 64 | C=O of thiazole ring |