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. Author manuscript; available in PMC: 2020 Feb 14.
Published in final edited form as: J Med Chem. 2018 Dec 5;62(3):1125–1137. doi: 10.1021/acs.jmedchem.8b00513

Figure 1. Identification of a drug docking site in SHP2 that has unique features in both amino acid composition and structure.

Figure 1.

(A) SiteMap was used to explore potential binding sites in the SHP2 receptor for computational docking studies. Five possible binding sites were identified. The characters of potential binding sites were assessed by calculating various properties, such as size, volume, amino acid exposure, enclosure, contact, hydrophobicity, hydrophilicity, and donor/acceptor ratio. Site 1 in SHP2 was chosen for subsequent CADD in silico database screening. (B) Comparison between Site 1 in SHP2 and a corresponding site in SHP1. Different amino acid sequences between SHP2 and SHP1 are shown in green cartoons and key residues are shown in green carbon sticks.