Figure 8
From: Prediction of specificity-determining residues for small-molecule kinase inhibitors
Structural basis for OSI-774 selectivity. The 3D structure of CHK1 (PDB 2BRH, wire rendering with grey carbons) was superposed onto the structure of EGFR (hidden) in complex with OSI-774 (PDB 1M17, ball and stick rendering with green carbons). OSI-774 appears to clash (orange lines) with Leu 84 (ball and stick rendering with grey carbons) of CHK1, whereas Thr 766 (stick rendering with green carbons) of EGFR accommodates the compound. Based on these putative steric clashes, we propose that S-Filter correctly predicted Thr 766 as a specificity determinant.