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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
  1. awhen the pose with the best predicted binding score is not coincident with 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