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Figure 1 | Molecular Cancer

Figure 1

From: NSC114792, a novel small molecule identified through structure-based computational database screening, selectively inhibits JAK3

Figure 1

Schematic diagrams of modeling of structure-based computational database screening. (A) The chemical structure of NSC114792 (C26H32N4O2S; M.W., 464.6). Figures were generated by Pymol http://pymol.sourceforge.net. (B) Stereo structures of overlaid staurosporine analog AFN941 (4ST) and NSC114792 with JAK3 kinase domain (PDB ID: 1YVJ). 4ST is drawn in yellow and NSC114792 in cyan. (C) Predicted binding model of NSC114792 to the JAK3 kinase domain. Only the residues that contact NSC114792 are labeled. These contacts were selected only when two atoms in protein and ligand are located within 3.5Å.

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