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. 2014 Jul 8;57(15):6594–6609. doi: 10.1021/jm5006176

Figure 2.

Figure 2

SHP2 binding mode by 11a-1 revealed by molecular docking. (A) The overall binding mode of 11a-1 (green carbon stick) with SHP2 (represented by transparent surface). The binding modes of II-B08 (cyan carbon stick) and 11c-9 (purple carbon stick) from the complex structures are shown for comparison. (B) The hydroxyindole carboxylic acid motif (spheres) penetrating deeply into the SHP2 active site along the pY recognition cleft. (C) The α-phenyl ring (spheres) forms strong π–π stack interaction with Y279 (gray carbon stick with dotted surface). (D) The rigid oxalamide linker orients the phenylthiophene (spheres) to be well sandwiched by R362 and K364 (gray carbon stick). (E) The interaction details between 11a-1 (green carbon stick) with SHP2. Residues within 5 Å distance to 11a-1 are shown in stick. P-loop is highlighted in red, and the other three loops are in blue.