Fig. 1.

Schematic diagrams of modeling of structure-based virtual database screening. (A) SH2 domain dimerization interface of the STAT3β protein. The structure is based on Protein Data Bank entry 1BG1. Two SH2 domains are colored differently. The circled region indicates the target PTR-binding site used in our virtual screening study. (B) Predicted binding model of STA-21 to the STAT3β SH2 domain. STA-21 is rendered by a ball-and-stick model. The molecular surface of STAT3β SH2 domain is colored with the electrostatic potentials: red for most positively charged regions and blue for most negatively charged regions. (C) Specific hydrogen bonds formed between the STAT3β SH2 domain and STA-21. The binding model was predicted by dock. Only the residues that form hydrogen bonds with STA-21 are shown in explicit atomic models. (D) STA-21 structure. A-C were generated by using sybyl.