In this study, we have conducted in-depth modelling studies, extended molecular dynamics experiments, and quantum chemical calculations to throw light on the structure-function relationship and its mechanism of enzyme action. A novel finding on second hydrogen abstraction in the C-22 desaturase mechanism was delineated. Read More: https://doi.org/10.1016/j.cattod.2021.12.004
Scaling up is a problem that a lot of biotechnologists find difficult, in terms of manufacturing techniques and products; that’s where we provide biocatalytic solutions at Kcat! The above schema is an intermediary reaction in the Plumbagin Biosynthetic Pathway. We at Kcat have identified two critical steps and respective enzymes in the synthesis of Plumbagin,...
For more information, refer to https://doi.org/10.1021/acscatal.8b03900
LSFG is a novel method for engineering proteins by utilizing an atomistic grid-based computational method that analyzes and compares protein atomic compositions. By arranging a protein’s atoms into a fine 3D grid, this approach captures atomic-level details in highly localized regions, allowing comparison of specific protein regions even in the absence of structural similarity. Unlike...
Presented herein is a method for protein engineering that constructs a three-dimensional grid space around a protein. Different probes simulating amino acid interactions are placed within the grid. Pair Interaction Energy is calculated using the FMO technique for probe-protein interactions. An algorithmic process calculates the sum of PIEs, extending from each grid point to its...
The functional repurposing of structural proteins offers exciting opportunities for sustainable and efficient biocatalysis. This study presents the engineering of two structural proteins, F-actin, to exhibit nitrilase activity, enabling the conversion of 1-(cyanomethyl)cyclohexane-1-carbonitrile into 2-(1-cyanocyclohexyl)acetic acid, a key intermediate in the production of gabapentin. By introducing catalytic residues adapted from nitrilase enzymes, these engineered proteins...
The present invention describes identifying if a given Transaminase is (R)-Selective or (S)-Selective. Based on the binding of the substrate in the active site of a given transaminase, it is primarily based on torsion, the angle between specific atoms of the cofactor PLP and the catalytic Lysine, and the ten interactions of the substrate with...
The invention describes the methods of directing CRISPR complex formation in bacterial cells and utilizing the CRISPR-Cas system to edit a gene of interest in a plasmid. An AI incorporated CRISPR tool to engineer enzymes for better activity and allow cells to undergo specific and random mutation for a variety of research or translational applications,...
Screening and selection tools to obtain focused libraries play a key role in successfully engineering enzymes of desired qualities. The quality of screening depends on efficient assays; however, a focused library generated with a priori information plays a major role in effectively identifying the right enzyme. As a proof of concept, for the first time,...
Mechanical understanding of the correlation between actin assembly and ATP hydrolysis has been an object of intensive studies in biochemistry and structural biology. Azadirachtin(A) (AZA), a potential insecticide from neem, binds to actin and induces depolymerization in Drosophila. AZA binds to the pocket the same as that of Latrunculin A (LAT), but LAT inhibits actin...
