Table 2 Results of covalent docking between 7-ACA derivative, ceftriaxone and β-lactamase TEM-1 from E. coli
From: Computational analysis of the interactions of a novel cephalosporin derivative with β-lactamases
Ligand | 1XPB WT | 1ZG4 V84I + A184V | 1NXY M182T | 1JVJ N132A | 1FQG E166N | |||||
|---|---|---|---|---|---|---|---|---|---|---|
Predicted binding score and number of poses of the best resultsa | Total number of clusters | Predicted binding score and number of poses of the best resultsa | Total number of clusters | Predicted binding score and number of poses of the best resultsa | Total number of clusters | Predicted binding score and number of poses of the best resultsa | Total number of clusters | Predicted binding score and number of poses of the best resultsa | Total number of clusters | |
7-ACA derivative (3R,4S), ring A reactiveb | Run16: − 9.78 (79) | 6 | Run 86: − 10.74 (86) | 9 | Run 32: − 10.30 (43) Run 14: − 9.99 (47) | 5 | Run 53: − 10.46 (89) | 7 | Run 66: − 10.45 (36) Run 49: − 9.27 (46) | 10 |
7-ACA derivative (3R,4S), ring B reactivec | Run 93: − 13.05 (35) Run 63: − 11.92 (45) | 7 | Run 22: − 13.28 (53) | 7 | Run 91: − 12.44 (53) | 8 | Run 24: − 11.84 (31) Run 56: − 10.71 (42) | 9 | Run 59: − 13.51 (36) | 9 |
7-ACA derivative (3S,4R), ring A reactiveb | Run 47: − 10.39 (38) | 8 | Run 7: − 10.50 (59) | 6 | Run 91: − 10.94 (30) | 6 | Run 19: − 10.60 (39) Run 65: − 10.58 (51) | 6 | Run 67: − 9.86 (35) Run 49: − 9.68 (47) | 6 |
7-ACA derivative (3S,4R), ring B reactivec | Run 61: − 12.45 (49) | 9 | Run 77: − 13.50 (51) | 9 | Run 2: − 12.23 (2) Run 39: − 11.74 (56) | 8 | Run 54: − 12.35 (43) | 7 | Run 65: − 12.56 (36) | 9 |
Ceftriaxone | Run 26: − 12.92 (14) Run 60: − 8.27 (28) | 18 | Run 21: − 13.64 (28) | 11 | Run 46: − 13.09 (10) Run 28: − 13.06 (26) | 12 | Run 35: − 13.04 (16) Run 45: − 12.26 (25) | 15 | Run 94: − 12.95 (16) Run 4: − 12.22 (24) | 18 |