Fig. 1: Global exploration of FraC binding site pockets using PELE. | Nature Catalysis

Fig. 1: Global exploration of FraC binding site pockets using PELE.

From: Sub-micro- and nano-sized polyethylene terephthalate deconstruction with engineered protein nanopores

Fig. 1: Global exploration of FraC binding site pockets using PELE.The alternative text for this image may have been generated using AI.

a, Energy profile of the global exploration with the branched ester glyceryl tripropionate and poses highlighted with the colour from each binding site (poses are highlighted only when the interaction energy is equal to or below −15 kcal mol−1). b, Energy profile of the global exploration with the aromatic small-sized phenyl acetate and poses highlighted with the colour from each binding site (poses are only highlighted when the interaction energy is equal to or below −12.5 kcal mol−1). c, Energy profile of the global exploration with the short chain alkenyl ester vinyl acetate and poses highlighted with the colour from each binding site (poses are highlighted only when the interaction energy is equal to or below −10 kcal mol−1). d, Cross-sectional representation of FraC with two opposing chains to visualize the localization of the different indicated binding sites (Protein Data Bank (PDB) ID: 4TSY). Computational data were collected and analysed with PELE. Calculations and raw data are shown in Supplementary Data 1.

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