Table 2.
Summary of geometries of lowest-energy docked MβL-β-phospholactam 1 complexes (bold) in comparison to available MβL-hydrolyzed β-lactam complexes (italic).
| Subclass | Complex | Binding Energy (kcal/mol) |
O(P2)-Zn1 O(C2)-Zn1 (Å)e |
O(P2)-Zn2 O(C2)-Zn2 (Å)e |
N1-Zn2 (Å) |
Carboxylate(C7) -Lys244 Nζ (Å)f |
|---|---|---|---|---|---|---|
| 1 | IMP-1(1DD6)-βPLa | −10.8 | 1.9 | 1.8 | 3.1 | 2.9 |
| 1 | CcrA(1A7T)-βPL | −11.9 | 1.8 | 1.9 | 3.1 | 2.7 |
| 1 | NDM-1(4HL2)-βPL | −12.6 | 1.7/2.6 | - | 2.4 | 2.9 |
| 1 | NDM-(4HL2)-hAMPb | 2.4 | - | 2.2 | 2.9 | |
| 1 | NDM-1(4EYL)-βPL | −11.2 | 1.8/2.6 | 2.7 | 2.3 | 2.9 |
| 1 | NDM-1(4EYL)-hMERc | 2.3/2.7 | 2.5 | 2.2 | 3.2 | |
| 3 | L1(2AIO)_βPL | −11.8 | 2.0/2.1 | 1.9 | 2.8 | - |
| 3 | L1(2AIO)-HOH600 | 2.0 | 2.2 | - | - | |
| 3 | L1(2AIO)-hMOXd | 2.4 | - | 2.4 | - | |
a
βPL = β-phospholactam 1
b
hAMP = hydrolyzed ampicillin
c
hMER = hydrolyzed meropenem
d
hMOX = hydrolyzed moxalactam
e
O(P2) and O(C2) designate the oxygen atoms bound to P2 in the β-phospholactam 1 and C2 in the β-lactams. Only atoms that are within a distance of 3.2 Å are reported. If both are within that distance, both are reported starting with the closer one.
f
Average distance between the two carboxylate oxygens and Lys244 Nζ.