 | Acta Crystallographica Section F Acta Crystallographica Section F STRUCTURAL BIOLOGY COMMUNICATIONS |
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![[Figure 3]](no5208fig3mag.jpg)
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Figure 3
Fragment-based in silico drug repurposing was conducted using the OpenEye suite and Gnina. BsCdaA is depicted in stick representation (with carbon in wheat, oxygen in red and nitrogen in blue) with a transparent atom-colored surface. Tyr187, which is crucial for catalysis, is highlighted. Two bound fragments (thin stick models, labeled A09 and B08) are shown, while the third fragment (D02) was omitted for clarity. Identified compounds are depicted in ball-and-stick representation (carbon in pale green) and labeled either with their commercial name (approved drugs) or with the DrugBank ID (experimental drugs). (a) Tenofovir, (b) tenofovir disoproxil, (c) DB08315, (d) DB07194; (e) and (f) present thermodynamic analysis of tenofovir disoproxil and ATP binding to EfCdaA using isothermal titration calorimetry (ITC). The raw data thermogram (top) and the integrated heats (bottom) are presented. The data were fitted with a 1:1 binding model and yielded the dissociation constant (Kd) and the enthalpy of interaction ΔH. |
![[Figure 3]](no5208fig3.jpg)
| STRUCTURAL BIOLOGY COMMUNICATIONS |
ISSN: 2053-230X
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