Skip to main content

Table 3 Results of covalent docking between 7-ACA derivative, ceftriaxone and other selected class A β-lactamases

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
  1. awhen the result with the best predicted binding score is not associated to the one with the most populated cluster, the energy and the number of poses of the most populated cluster is additionally reported
  2. bthe isolated β-lactam ring has been considered reactive towards the acylation
  3. cthe β-lactam ring of the 7-ACA moiety has been considered reactive towards the acylation