Table 3. Summary of the MD-Simulated Key Distances (in Å) between the Hydrogen Atoms of Key Residue and the Carbonyl Oxygen of (−)-Cocaine Benzoyl Ester in the Rate-Determining Transition-State Structures of CocE.
| distances
(Å) |
||||
|---|---|---|---|---|
| hydrogen bond | max. | min. | avg | |
| Y44HH-CocOb | E172-173a | 3.02 | 1.44 | 1.87 |
| E196-301a | 3.17 | 1.44 | 1.80 | |
| Y118H-CocOc | E172-173a | 3.14 | 1.61 | 2.16 |
| E196-301a | 2.89 | 1.61 | 2.13 | |
a
E172-173 represents T172R/G173Q CocE, and E196-301 refers to T172R/G173Q/L196C/I301C CocE.
b
Y44HH–CocO represents the distance between the hydroxyl hydrogen (denoted as HH) of the Y44 side chain and the carbonyl oxygen (denoted as CocO) of (−)-cocaine benzoyl ester.
c
Y118H–CocO refers to the distance between the hydrogen (H) of the Y118 backbone and the carbonyl oxygen (CocO) of (−)-cocaine benzoyl ester.