From: Computational analysis of the interactions of a novel cephalosporin derivative with β-lactamases
Ligand | 3BLM PC-1 from S. aureus WT | 3MKF SHV-1 from K. pneumoniae WT | 4MBH SHV-1 from K. pneumoniae E166A | |||
---|---|---|---|---|---|---|
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 13: − 10.33 (16) Run 60: − 9.75 (36) | 10 | Run 20: − 10.87 (14) Run 86: − 10.42 (42) | 6 | Run 17: − 10.92 (35) | 13 |
7-ACA derivative (3R,4S), ring B reactivec | Run 18: − 12.44 (7) Run 37: − 12.35 (55) | 11 | Run 41: − 12.09 (72) | 7 | Run 58: − 11.80 (35) | 10 |
7-ACA derivative (3S,4R), ring A reactiveb | Run 100: − 10.64 (55) | 10 | Run 11: − 11.01 (37) Run 69: − 10.62 (33) | 6 | Run 13: − 9.61 (21) Run 71: − 9.39 (35) | 10 |
7-ACA derivative (3S,4R), ring B reactivec | Run 23: − 12.61 (23) Run 66: − 12.60 (31) | 13 | Run 54: − 12.37 (25) Run 56: − 11.91 (39) | 8 | Run 29: − 11.78 (18) Run 5: − 11.23 (22) Run 79: − 11.02 (22) | 15 |
Ceftriaxone | Run 94: − 12.42 (13) Run 16: − 12.33 (30) | 21 | Run 62: − 13.52 (21) Run 82: − 13.29 (43) | 13 | Run 55: − 11.84 (19) Run 38: − 11.76 (28) | 16 |