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Figure 3.
Figure 3. Selected conformational snapshots obtained from
the MD simulation of the ALR2–zopolrestat complex are
represented for the residues Cys298, Ala299, and Leu300. These
snapshots suggest enhanced mobility in this region: while the
conformations shown in green or magenta enable H-bond formation
to the ligand's N3, this H-bond is ruptured in the conformations
coloured in light blue or yellow. The inhibitor as observed in
10days_cocryst is represented as grey sticks after superimposing
this crystal structure with the MD snapshots using a C^α-fit.
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