Biological Applications of Hybrid Quantum Mechanics/Molecular Mechanics Calculation
Figure 6
(a) The three-dimensional structure of the LeuRS•valyl-tRNALeu complex (stereoview). The active site of editing is shown by a black circle. (b) Close-up view of the editing site in the LeuRS•valyl-tRNALeu complex. The valine-attached A76 and the nucleophilic water molecule are shown. The backbone of tRNALeu is shown using the tube representation colored in cyan. Our calculations showed that OH3' activates the nucleophilic water molecule, which is the trigger of editing reaction as well as the opening of the “H-gate”.
