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. 2011 Jul 27;6(7):e21812. doi: 10.1371/journal.pone.0021812

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Bastianelli et al.

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are properly credited.

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The plot illustrates the 2000 solutions with the highest Z-Score obtained from the ensemble docking performed employing the 25 NMR conformers of PcFK1 against the model of PfSUB1. The results show that Site 2 has a distance of the carbon-carbonyl to the hydroxyl of the catalytic serine close to the average value observed in many other complexes (2.7 Å). This suggests that Site 2 can be the region responsible for the interaction with PfSUB1.

Inline graphic — The plot illustrates the 2000 solutions with the highest Z-Score obtained from the ensemble docking performed employing the 25 NMR conformers of PcFK1 against the model of PfSUB1. The results show that Site 2 has a distance of the carbon-carbonyl to the hydroxyl of the catalytic serine close to the average value observed in many other complexes (2.7 Å). This suggests that Site 2 can be the region responsible for the interaction with PfSUB1.