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Frontispiece: Second‐Coordination Sphere Effects on Selectivity and Specificity of Heme and Nonheme Iron Enzymes
Author(s) -
Visser Sam P.
Publication year - 2020
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202082461
Subject(s) - selectivity , substrate (aquarium) , coordination sphere , chemistry , heme , enzyme , active site , stereochemistry , biophysics , combinatorial chemistry , catalysis , biochemistry , crystallography , crystal structure , biology , ecology
Second‐coordination sphere effects can have varying roles in enzymatic reaction mechanisms and drive the reaction to alternative pathways. In this review, based on extensive computational studies on heme and nonheme iron dioxygenases, several main second‐coordination sphere effects are identified that determine substrate activation and product distribution. These range from substrate and oxidant positioning in the active site to guide a reaction specificity. Moreover, perturbations through local hydrogen‐bonding interactions and salt bridges from the local environment as well as charge stabilization can affect the local charge and spin distributions of the oxidant and substrate and give the enzyme its selectivity. For more information see the review on page 5308 ff. by S. P. de Visser.