CINF 50 |
| The binding of a ligand to its protein receptor often introduces a substantial change of the receptor structure. In these cases, it is difficult to predict the correct side chain placement in homology models or receptor structures used for docking. For the generation of structures accounting for induced fit, these ligand induced side chain movements could be seen as a number of additional constrains of freedom which should be satisfied in a homology modeling approach. Therefore, a procedure has been developed that is capable of automatically generating an ensemble of receptor-ligand complexes based on the homology modeling program MODELLER, which allows the generation of complex models from an apo template structure by incorporating flexible ligand placement including known spatial interactions. Statistics of the performance of the protocol using a dataset of experimental complex structures from the literature are presented. |
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Sci-Mix
8:00 PM-10:00 PM, Monday, 11 September 2006 Moscone Center -- Hall D, Sci-Mix
Division of Chemical Information |