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Theoretical studies of the proton transfer behaviors in molecular complexes analogous to catalytic triad of serine protease: Toward understanding the existence and significance of the low-barrier hydrogen-bond in enzymatic catalysis

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Science in China Series B: Chemistry : Volume 52, Issue 1, January 2009

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Theoretical studies of the proton transfer behaviors in molecular complexes analogous to catalytic triad of serine protease: Toward understanding the existence and significance of the low-barrier hydrogen-bond in enzymatic catalysis

Content Provider	Springer Nature Link
Author	Li, Ping Wang, WeiHua Bi, SiWei Song, Rui Bu, YuXiang
Copyright Year	2009
Abstract	A representative acetate-(5-methylimidazole)-methanol system has been employed as a model of catalytic triad in serine protease to validate the formation processes of low-barrier H-bonds (LBHB) at the B3LYP/6-311++G** level of theory, and variable H-bonding characters from conventional ones to LBHBs have been represented along with the proceedings of proton transfer. Solvent effect is an important factor in modulation of the existence of an LBHB, where an LBHB (or a conventional H-bond) in the gas phase can be changed into a non-LBHB (an LBHB) upon solvation. The origin of the additional stabilization energy arising from the LBHB may be attributed to the H-bonding energy difference before and after proton transfer because the shared proton can freely move between the proton donor and proton acceptor. Most importantly, the order of magnitude of the stabilization energy depends on the studied systems. Furthermore, the nonexistence of LBHBs in the catalytic triad of serine proteases has been verified in a more sophisticated model treated using the ONIOM method. As a result, only the single proton transfer mechanism in the catalytic triad has been confirmed and the origin of the powerful catalytic efficiency of serine proteases should be attributed to other factors rather than the LBHB.
Starting Page	131
Ending Page	136
Page Count	6
File Format	PDF
ISSN	10069291
Journal	Science in China Series B: Chemistry
Volume Number	52
Issue Number	2
e-ISSN	18622771
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2009-02-01
Publisher Place	Berlin, Heidelberg
Access Restriction	Subscribed
Subject Keyword	low-barrier H-bonds (LBHB) proton transfer catalytic triad Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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