From left to right. (1) shows the active site interaction hotspots of a tyrosine kinase (1FGI), predicted by the program SuperStar using the carbonyl oxygen probe. The ligand is a known inhibitor. (2) shows a slice through the (31-1) plane of a caprolactam, Cambridge Structural Database (CSD) entry CAPLAC. (3) is a packing diagram of cyclohepta-amylose ethylclathrate (CSD entry BIHJEH). The guest compound (p-amino benzoate) has been removed for clarity and the atom colours have been changed for visual impact. (4) shows the distribution of OH contact groups around a carbamoyl central group, taken from our program IsoStar. (5) shows the result of re-docking the active site ligand (biliverdin) of a bilin binding protein (1BBP) using GOLD. The native ligand pose is shown coloured by element, the top ranked GOLD pose is shown in red.
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