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. 2024 Aug 25;14(9):213. doi: 10.1007/s13205-024-04054-y

Table 3.

Residue level secondary structural modifications of Furin enzyme while the inhibitors (a) CMK and (b) Naphthofluorescein bound with the binding site of Furin found in docking and MD simulations

Residues Docking MD
100 ns 200 ns
CMK-Furin
 HIS160-GLY165 graphic file with name 13205_2024_4054_Figa_HTML.gif graphic file with name 13205_2024_4054_Figb_HTML.gif graphic file with name 13205_2024_4054_Figc_HTML.gif
 ASP168-SER172 graphic file with name 13205_2024_4054_Figd_HTML.gif graphic file with name 13205_2024_4054_Fige_HTML.gif graphic file with name 13205_2024_4054_Figf_HTML.gif
 GLY296-HIS300 graphic file with name 13205_2024_4054_Figg_HTML.gif graphic file with name 13205_2024_4054_Figh_HTML.gif graphic file with name 13205_2024_4054_Figi_HTML.gif
 ILE351-GLU362 graphic file with name 13205_2024_4054_Figj_HTML.gif graphic file with name 13205_2024_4054_Figk_HTML.gif graphic file with name 13205_2024_4054_Figl_HTML.gif
Naphthofluorescein-Furin
 LYS117-GLY126 graphic file with name 13205_2024_4054_Figm_HTML.gif graphic file with name 13205_2024_4054_Fign_HTML.gif graphic file with name 13205_2024_4054_Figo_HTML.gif
 LEU163-TYR167 graphic file with name 13205_2024_4054_Figp_HTML.gif graphic file with name 13205_2024_4054_Figq_HTML.gif graphic file with name 13205_2024_4054_Figr_HTML.gif
 SER302-ASP306 graphic file with name 13205_2024_4054_Figs_HTML.gif graphic file with name 13205_2024_4054_Figt_HTML.gif graphic file with name 13205_2024_4054_Figu_HTML.gif
 LEU337-SER342 graphic file with name 13205_2024_4054_Figv_HTML.gif graphic file with name 13205_2024_4054_Figw_HTML.gif graphic file with name 13205_2024_4054_Figx_HTML.gif