Extended Data Fig. 3: First contact shell of PAM amino-acid residues with PLA4 oligomer.
From: An engineered enzyme embedded into PLA to make self-biodegradable plastic
a, PAM-PLA4 covalent docking model. The 37 first-layer amino acid residues are shown as grey surface. Catalytic residues are highlighted in magenta surface and sticks and saturated positions in light blue surface and sticks. Covalently docked PLA4 fragment model substrate is represented as light yellow sticks. b, List of 37 amino-acid residues of PAM establishing contacts more than 10% of the time with the PLA4 model substrate along Molecular Dynamics simulations. The Shannon information entropy, H(x), calculated from a multiple sequence alignment with PAM homologs using Sequester software developed in-house, is provided. D40 and H71 catalytic residues are highlighted in magenta. Residues selected for site-saturation mutagenesis, based on conservation frequency (0.4 < H(x) value < 0.7), are highlighted in light purple.
