Name
Title | ||
|---|---|---|
Direct hydride transfer in the reaction mechanism of quinoprotein alcohol dehydrogenases: a quantum mechanical investigation. |
Abstract | ||
|---|---|---|
Oxidation of alcohols by direct hydride transfer to the pyrroloquinioline quinone (PQQ) cofactor of quinoprotein alcohol dehydrogenases has been studied using ab initio quantum mechanical methods. Energies and geometries were calculated at the 6-31G(d,p) level of theory. Comparison of the results obtained for PQQ and several derivatives with available structural and spectroscopic data served to judge the feasibility of the calculations. The role of calcium in the enzymatic reaction mechanism has been investigated. Transition state searches have been conducted at the semiempirical and STO-3G(d) level of theory. It is concluded that hydride transfer from the C alpha -position of the substrate alcohol (or aldehyde) directly to the C(5) carbon of PQQ is energetically feasible. (C) 2001 John Wiley & Sons, Inc. |
Year | DOI | Venue |
|---|---|---|
2001 | 10.1002/jcc.1128 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
PQQ,direct hydride transfer,pyrroloquinoline quinone,quinoprotein alcohol dehydrogenase,transition state | Cofactor,Pyrroloquinoline quinone,Computational chemistry,Chemistry,Hydride,Alcohol,Ab initio,Alcohol oxidation,Aldehyde,Reaction mechanism | Journal |
Volume | Issue | ISSN |
22 | 15 | 0192-8651 |
Citations | PageRank | References |
0 | 0.34 | 1 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Aldo Jongejan | 1 | 0 | 1.35 |
| Jaap A Jongejan | 2 | 0 | 0.68 |
| Wilfred R Hagen | 3 | 0 | 0.68 |