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. 2021 Sep 29;13(1):140–147. doi: 10.1021/acsmedchemlett.1c00299

Figure 1.

Figure 1

(A) Example of inhibitors: GC3736 (6WTK); GTPL112507 (6XHM); and GTPL1072010 (6Y2G). Pharmacophore hypothesis of covalent interaction with Cys145: (B) GC3737 - gray structure; GTPL112508 - green structure; and GTPL1072011 - orange structure. Acceptors are shown by red arrowed spheres, donors are shown by blue arrowed spheres, and hydrophobic centers are shown by green spheres. Gray spheres are tolerance radii of the hypothesis (2 Å). (C) Two-dimensional hypothesis using GC373 as an example.