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Fig. 4 | BMC Bioinformatics

Fig. 4

From: Simulated unbound structures for benchmarking of protein docking in the Dockground resource

Fig. 4

Unbound and bound structures of eglin. The bound structure 1mee is in blue, the unbound ensemble of NMR structures 1egl in magenta, and the simulated unbound structure, based on 1mee, is in red. On the left it shows selected unbound structures from NMR ensemble close to either bound or simulated structures. On the right it shows the full NMR ensemble. Some loop conformations in the unbound NMR ensemble are close to the bound conformation, whereas other conformations are similar to the simulated unbound structure. While supporting the conformational selection mechanism upon binding [12], it also confirms the validity of the simulated protocol

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