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. Author manuscript; available in PMC: 2021 Dec 16.
Published in final edited form as: Nat Chem. 2021 Feb 18;13(4):312–318. doi: 10.1038/s41557-020-00633-7

Figure 4. Computational study of hydride generation and transfer.

Figure 4.

a, QMMM optimized structure of phenylsilane docked into zinc hydroxide hCAII. b, QMMM optimized structure of acetophenone docked into zinc hydride hCAII. c, Hydrogen bonding interaction of Thr199 and Thr200 with the carbonyl group of acetophenone. d, Hydrogen bonding interaction of Thr199 with the carbonyl group of CO2. e, Proposed overall mechanism for hCAII-catalyzed reduction of ketone with phenylsilane. f, hCAII-catalyzed reduction of 2’-bromoacetophenone with phenylsilane. g, The docking modes of 2’-bromoacetophenone in hCAII through carbonyl hydrogen bonding h, The docking modes of 2’-bromoacetophenone in hCAII through halogen bonding with the bromine. All distances between atoms were shown in Ångström.