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. Author manuscript; available in PMC: 2017 Jan 6.
Published in final edited form as: J Med Chem. 2016 Aug 17;59(23):10383–10399. doi: 10.1021/acs.jmedchem.6b00399

Figure 7.

Figure 7

The S1-pocket of trypsin is shown with MacKerell’s FragMaps of benzene (purple), propane (green), hydrogen-bond donor (blue) and acceptor (red). Crystallographic poses of four inhibitors are overlaid (A–D) with the maps; polar hydrogens are shown. The benzene/propane FragMaps overlap the central aromatic rings of all the inhibitors (purple arrows). A critical recognition element is the hydrogen bonding between trypsin’s Asp189 and positively charged groups in the inhibitors; it is captured in the hydrogen-bond donor FragMap (blue arrows). The last inhibitor in (D) places an acid group in an appropriate position in the hydrogen-bond acceptor FragMap. The units of the LGFE and experimental binding affinities are in kcal/mol. This is Figure 2 from reference 38.