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. Author manuscript; available in PMC: 2013 Mar 15.
Published in final edited form as: J Phys Chem B. 2012 Mar 2;116(10):3361–3368. doi: 10.1021/jp2111605

Table 1.

Simulated average distances (with the root-mean square fluctuations) related to the hydrogen bonding between the carbonyl oxygen (O33) on the benzoyl group of (-)-cocaine and the oxyanion-hole residues Y44 (hydroxyl hydrogen on the side chain, Y44HH) and Y118 (backbone hydrogen, Y118H) for each CocE-(-)-cocaine complex averaged from the MD trajectories, and the calculated contributions from the hydrogen bonding to the binding free energy differences (ΔΔGHB).

Average distance Wild-type T172R/G173Q L119A/L169K/G173Q
O33---Y44HH (Å) 1.95 ± 0.20 2.05 ± 0.23 2.08 ± 0.22
O33---Y118H(Å) 2.52 ± 0.25 2.90 ± 0.43 2.83 ± 0.34
ΔΔGHB (kcal/mol)a 0.00 0.29 ± 0.14 0.50 ± 0.06
a

ΔΔGHB = ΔGHB(mutant) − ΔGHB(wild-type).