Biomimetic Oxidation Studies. 8. Structure of a New MMO Active Site Model, [Fe2O(H2O)2(tris((1-methylimidazol-2-yl)methyl)amine)2]4+,and Role of the Aqua Ligand in Alkane Functionalization Reactions

1994 ◽  
Vol 33 (15) ◽  
pp. 3208-3209 ◽  
Author(s):  
Robert M. Buchanan ◽  
Shan Chen ◽  
John F. Richardson ◽  
Mario Bressan ◽  
Luca Forti ◽  
...  
Keyword(s):  
Active Site ◽  
Aqua Ligand ◽  
Biomimetic Oxidation ◽  
Site Model ◽  
Methyl Amine ◽  
Alkane Functionalization ◽  
Active Site Model

scholarly journals Understanding the Role of Active Site Residues in CotB2 Catalysis Using a Cluster Model

2019 ◽  
Author(s):  
Keren Raz ◽  
Ronja Driller ◽  
Thomas Brück ◽  
Bernhard Loll ◽  
Dan Thomas Major
Keyword(s):  
Active Site ◽  
Cluster Model ◽  
Electronic Energy ◽  
Active Site Residues ◽  
Site Model ◽  
Multistep Synthesis ◽  
Active Site Model ◽  
Site Cluster ◽  
Phase Data

Terpene cyclases are responsible for the initial cyclization cascade in the multistep synthesis of a large number of terpenes. CotB2 is a diterpene cyclase from Streptomyces melanosporofaciens, which synthesizes the formation of cyclooctat-9-en-7-ol, a precursor to the next-generation anti-inflammatory drug, cyclooctatin. In this work, we present evidence for a significant role of the active site residues in CotB2 on the reaction energetics using quantum mechanics calculations in an active site cluster model. The results using the active site model reveal the significant effect of the active site residues on the relative electronic energy of the intermediates and transition state (TS) structures with respect to gas phase data. A detailed understanding of the role of the enzyme environment on the CotB2 reaction cascade can provide important information towards a biosynthetic strategy for cyclooctatin and the biomanufacturing of related terpene structures.

Structural and Spectroscopic Features of acis(Hydroxo)-FeIII-(Carboxylato) Configuration as an Active Site Model for Lipoxygenases

2002 ◽  
Vol 41 (21) ◽  
pp. 5513-5520 ◽  
Author(s):  
Seiji Ogo ◽  
Ryo Yamahara ◽  
Mark Roach ◽  
Tomoyoshi Suenobu ◽  
Michihiko Aki ◽  
...  
Keyword(s):  
Active Site ◽  
Site Model ◽  
Active Site Model

Glutathione peroxidase: Redox chemistry of active site model peptides

1991 ◽  
Vol 1 (5) ◽  
pp. 277-280 ◽  
Author(s):  
P. Chan ◽  
P. Cotelle ◽  
N. Cotelle ◽  
J.L. Bernier ◽  
J.P. Hénichart
Keyword(s):  
Glutathione Peroxidase ◽  
Active Site ◽  
Redox Chemistry ◽  
Site Model ◽  
Active Site Model ◽  
Model Peptides
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