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Fig. 3 | Journal of Cheminformatics

Fig. 3

From: Large-scale annotation of biochemically relevant pockets and tunnels in cognate enzyme–ligand complexes

Fig. 3

Results from CaverDock validation for haloalkane dehalogenase LinB with trans-3-chloro-2-propene-1-ol. A Visualisation of the protein structure (PDB ID 2BFN) with analysed tunnels showed as spheres: tunnel 1 (blue), tunnel 2 (green), tunnel 3 (red). B Potential of mean force profiles from ASMD simulations. C Energy profiles from static CaverDock calculations. D Averaged CaverDock energy profiles from 50 ns simulation snapshots. The third tunnel was not present in the MD snapshots. The System #2 showed qualitative agreement between the ASMD and CaverDock results

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Journal of Cheminformatics

ISSN: 1758-2946

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