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. 2016 Apr 26;72(Pt 5):682–693. doi: 10.1107/S2059798316004502

Figure 6.

Figure 6

(a, c, d) Compounds 4 (C atoms in green) (a), 6 (C atoms in magenta) (c) and 5 (C atoms in cyan) (d) bind to a novel allosteric pocket situated between the αC helix (coral) and the P-loop (blue) of ERK5. Hydrogen bonds are shown as dashed black lines. ERK5 is rendered in ribbon representation and coloured as in Fig. 2 ▸, with selected side chains, including those of the gatekeeper (Leu137) and the DFG motif (Asp200, Phe201 and Gly202), shown as sticks. In (a) the 2mF o − DF c OMIT electron density for compound 4 is shown as a lilac mesh contoured at 1.0σ. (b) Compounds 4, 5 and 6 show similar binding modes. ERK5 is shown in worm representation with selected side chains and bound compounds rendered as sticks with C atoms in green (complex with compound 4), cyan (complex with compound 5) or magenta (complex with compound 6). (e) Sequence alignment for members of the MAPK family, highlighting areas of conservation in the region of the allosteric binding pocket. Residues contacting compound 5 are indicated by filled black triangles above the sequence. Key secondary-structural elements are shown below the sequence.