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Fig. 7 | Journal of Cheminformatics

Fig. 7

From: AtomicChargeCalculator: interactive web-based calculation of atomic charges in large biomolecular complexes and drug-like molecules

Fig. 7

Residue charges in protegrin-1 (PG1) indicate relevant mutation sites. a Cartoon representation of the structure of PG1. b Schematic representation of the PG1 residues and their charge. Each residue position is represented by a sphere, the coordinates of which correspond to the average coordinates of all atoms in the residue. The color of the sphere is given by the residue charge, and the size of the sphere is proportional to the absolute charge. Cystein bridges are also displayed. The ARG residues at positions 4 and 9 are significantly less positive than the rest of the ARG residues, indicating that mutations at these positions may be less effective. c Antimicrobial activity (against five pathogens) and toxicity (cytotoxicity, hemolysis) of PG1 and two single mutants, namely PC3 (R4G) and PC5 (R10P) [83]. Although both mutants have increased activity, the mutation of ARG 4 in PC3 alters the antimicrobial activity against C. albicans significantly less than the mutation of ARG 10 in PC5, as predicted by the residue charges

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