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![[Figure 4]](cb5149fig4mag.jpg)
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Figure 4
Docking results for the ACDC domains of PfAP2-I, PvAP2-I and PfAP2-O5. (a) 3D scatter plot showing the docking energy scores (kcal mol−1) for the three systems, highlighting the seven selected compounds. TCMDC-142297, which has an unfavorable affinity score but showed minimal distance to the pocket and low average r.m.s.d., was also selected as a negative control for MD simulations. The points are colored according to the r.m.s.d. (Å) observed in the PfAP2-O5 system from blue (low values) to yellow (high values), whereas the size of the points correlates with r.m.s.d. values in the PvAP2-I system. (b) Selected MD pose for the standout ligand TCMDC-134543 in the conserved pocket of PvAP2-O5. Dashed lines represent hydrophobic interactions with Tyr626, Asn629, Phe630, Leu633, Thr634 and Ile641 from helix α1 and Leu687, Ile694 and Leu699 from helix α3 and loop α3–α4. |
![[Figure 4]](cb5149fig4.jpg)
 | STRUCTURAL BIOLOGY |
ISSN: 2059-7983
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