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. 2013 Jan 29;4:1407. doi: 10.1038/ncomms2361

Figure 2. Known p53 reactivation compounds docked into the open L1/S3 pocket of R175H.

Figure 2

(a) MQ (from PRIMA-1)26, (b) NB21, (c) STIMA-1 (ref. 22), (d) MIRA-1 (ref. 19), (e) MIRA-2 (ref. 19), (f) MIRA-3 (ref. 19). Known p53 reaction compounds could dock favourably into the most-populated R175H MD trajectory cluster centroid that had an open L1/S3 pocket. All of the nine docking poses generated by Autodock Vina for each compound above scored within the published standard error of Autodock Vina docking scores60 (Supplementary Table S1). In each case, the binding pose depicted above had the smallest distance between the reactive methylene of the small molecule and the Cys124 sulphydryl group. The protein surface representation is purple, except Cys124 atoms are coloured by atom type as in Fig. 1a,b.