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. Author manuscript; available in PMC: 2008 Sep 5.
Published in final edited form as: Biochemistry. 2007 Jul 27;46(33):9495–9506. doi: 10.1021/bi700555g

Figure 4.

Figure 4

Tetrameric human mitochondrial ALDH structure (left) with the chemical groups represented through a quantum mechanical potential (right). Here, the oxyanion thiohemiacetal intermediate is stabilized by hydrogen bonding from the Asn169 side chain and the Cys302 main chain amide while the hydride is poised to transfer to the C4 of NAD+. Umbrella sampling along a hydride transfer reaction coordinate from this structure led to formation of the adduct.