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![[Figure 5]](ag5049fig5mag.jpg)
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Figure 5
Molecular docking-based assessment of binding-site localization for five fragments located at the interface between symmetry-related CdaA molecules. (a) Differences between the Gnina-calculated CNN scores assessed for model 2 and model 1. The negative difference indicates that the calculated CNN score for model 1 is higher than that for model 2. (b) Differences in predicted binding affinity. Rescoring of fragment positions was calculated with the Gnina (G*) and Vina (V*) programs using three scoring functions: AD4, Vinardo and Vina. A positive difference indicates that the estimated free energy of binding (binding affinity) for model 1 is lower (more negative) than that for model 2 (less negative). |
![[Figure 5]](ag5049fig5.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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