A Novel Inhibitor of Mammalian Triosephosphate Isomerase Found by an In Silico Approach

Figure 4

Docked conformation of ligand bound to TIM. Compound 1 is shown as a stick representation. Side chains of TIM active site residues Lys 13 and Glu 165 are also presented as sticks. Hydrogen bonds are indicated by dashed green lines. Conformation is as determined by MD (see Section 4). A similar configuration was generated by the initial analysis with Vina docking.