Large-scale integration of sequence and structure data in the study of carbonic anhydrase enzymes

Abstract

In this discovery of carbonic anhydrases, several computational techniques have been used to examine different facets of these enzymes. Methods produced in this work aid for instance in the evaluation of the accuracy of Multiple Sequence Alignments and AlphaFold models, the retrieval of combinations of amino acids from targeted areas of Multiple Sequence Alignments, the evaluation of disulfides and metal-binding residues, the programmatic assessments of molecular geometry, and the production of molecular pictures. Therefore, by utilizing these data mining methods, we have learnt more about the composition, properties, and interactions of carbonic anhydrases, which will help us comprehend these enzymes and their function in biological systems better. Most importantly, the catalytic center and mechanism of the thus far poorly characterized delta carbonic anhydrases has been reliably established. Accordingly, this research offers novelty in several aspects such as combining large-scale data from AlphaFold models, analyzing the reproducibility of functional aspects in AlphaFold models, and formulating theories for the catalytic mechanism of a nearly unknown protein family using features of sequence conservation and structural evaluation.