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. 2022 Jun 30;12(7):871. doi: 10.3390/brainsci12070871

Figure 5.

Figure 5

Functional comparison of the connective and electronic structures for the QM/MM simulation of PURAwt and PURA–Phe233del. (a) For PURAwt, the angle between amino acids F232-F233 was 37.57°, while for F233-D234, the bond angle distancing the CH2 carbons constituting the side chain by 7.215 Å was 113.84° (reference distance of the amino acids in the β-sheets). (b) For PURA–Phe233del, the bond angle between F231-F232 is 35.51°, and the bond angle between F232-D233 changes to 112.47°, indicating that the binding distance for the reference structure decreases to 6.103 Å, which affects the accessible area of the structure. (c) Electrostatic potential maps of the PURAwt β-sheets involved. The area and volume values for the electronic region in the region undergoing variation were 3032.37 Å2 and 2930.94 Å3, respectively. (d) Electrostatic potential maps of the PURA–Phe233del β-sheets. The area and volume values for the electronic region in the region undergoing variation change to 2852.30 Å2 and 2773.77 Å3, respectively, which is in agreement with the loss of enough electronic topology contributed by the Phe233 amino acid and its aromaticity.