Fig. 3
From: A case study of the application of AI to early stage drug discovery
Docking simulation of molecule 3.6 in the MCL1 binding pocket. (A) Intercalation of molecule 3.6 with the helices in the MCL1 structure (6FS1). (B) The molecule firmly positioned in the hydrophobic pocket, in close proximity to key amino acids MET231 and VAL253. (C) Overlap of molecule 3.1 with its linker-modified form (-OCCCOC), highlighting a hydrogen bond to ARG263 (blue dashes). (D) Surface representation of MCL1 with both the original (blue) and linker-modified (green) molecules superimposed in the binding pocket.
