From: Computational analysis of the interactions of a novel cephalosporin derivative with β-lactamases
Ligand | 4KZ7 AmpC from E. coli WT | 1L0F AmpC from E. coli N152H | 3LCE OXA-10 from P. aeruginosa WT | 4JF5 OXA-23 from A. baumanii WT | ||||
---|---|---|---|---|---|---|---|---|
Predicted binding score and number of poses of the best resulta | Total number of clusters | Predicted binding score and number of poses of the best resulta | Total number of clusters | Predicted binding score and number of poses of the best resulta | Total number of clusters | Predicted binding score and number of poses of the best resulta | Total number of clusters | |
7-ACA derivative (3R,4S), ring A reactiveb | Run 84: − 10.61 (29) | 10 | Run 79: − 11.12 (45) | 9 | Run 92: − 10.67 (11) Run 52: − 10.11 (28) | 13 | Run 95: − 10.52 (15) Run 82: − 8.62 (19) | 15 |
7-ACA derivative (3R,4S), ring B reactivec | Run 1: − 14.45 (71) | 7 | Run 72: − 12.27 (28) Run 57: − 11.99 (28) | 9 | Run 17: − 12.76 (43) | 13 | Run 36: − 13.66 (12) Run 40: − 12.48 (28) | 17 |
7-ACA derivative (3S,4R), ring A reactiveb | Run 95: − 12.22 (56) | 9 | Run 93: − 11.06 (44) | 14 | Run 12: − 10.19 (15) Run 48: − 9.42 (17) | 14 | Run 25: − 11.77 (7) Run 95: − 9.56 (23) | 14 |
7-ACA derivative (3S,4R), ring B reactivec | Run 51:− 13.48 (13) Run 42: − 11.97 (21) | 13 | Run 72: − 11.68 (8) Run 33: − 10.14 (26) | 11 | Run 99: − 11.99 (26) Run 8: − 11.55 (29) | 14 | Run 69: − 14.47 (26) | 16 |
Ceftriaxone | Run 10: −12.35 (27) | 19 | Run 87: −11.08 (47) | 16 | Run 1: −12.99 (6) Run 44: −11.90 (37) | 17 | Run 52: −12.17 (2) Run 35: − 10.59 (17) | 34 |