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Table 4 Results of covalent docking between 7-ACA derivative, ceftriaxone and other selected β-lactamases

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
  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