FIG 7.

Predicted binding mode of the CHVB and MADTP series in the CHIKV nsP1 SAM-binding site of the main binding pocket (PDB code 6Z0V). (A) CHVB-066 (purple) and CHVB-032 (pink) in complex with CHIKV nsP1, occupying the SAM-binding site (green dots). Both CHVB compounds form hydrogen bonds with Y154 and A155 (in yellow) and share a binding mode. The strength of hydrogen bonds is represented by the diameter of the sphere. (B) MADTP-372 (blue) in complex with CHIKV nsP1, occupying the SAM-binding site (green dots). This compound forms hydrogen bonds with Y154 and A155 (in yellow). P34 (in blue) is the main residue responsible for MADTP compound resistance. T246 (in blue) is an additional residue that, upon mutation, causes some level of resistance to MADTP.