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.
Contents of issue
Zbyněk ŠourekVáclav Holý
Maria Arménia CarrondoThomas R. Schneider