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