Structure-activity relationships three-dimensional-protein-based

Structure-based molecular modeling is another promising approach to improvement of the prediction of region-specificity of P450 metabolism. De Groot developed pharmacophore models and three-dimensional quantitative structure-activity relationships either alone or in combination with protein homology models to provide substrate-binding specificity information for CYP jgS. ... 

The CAZy classification scheme complements the EC system by providing a protein sequence based framework within which the tremendous wealth of biochemical, mechanistic, and structural information on these enzymes can be united. In particular, the CAZy classification highlights evolutionary relationships between CAZymes, which in turn allow structural and functional relationships to be delineated within and between families. For example, although structural representatives exist for nearly three fourths of the more than 110 GH families, these consist of comparatively few three-dimensional fold types (13,29,30). In turn, catalytic activity can be related to enzyme structure within CAZy Whereas EC 3.2.1.21 describes all enzymes which have converged to become yS-glucosidases, the CAZy database highlights that this activity has been found in enzymes from three separate Families (GHl, GH3, and GH9), each with distinct three-dimensional protein folds employing one of two different catalytic mechanisms (29). 

Myoglobin in many respects is the prototypical example of the larger family of heme containing proteins and enzymes that vary in function from the relatively simple process of reversible binding of an electron to the activation of dioxygen for substrate hydroxylation. The relationship between members of this family of proteins is not based simply on structural similarities but on similarities in chemical reactivity as well. As the structure of myoglobin is relatively simple compared to other heme proteins and as it was the first for which the three-dimensional... 

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