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. 2019 Oct 29;7:709. doi: 10.3389/fchem.2019.00709

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Copyright © 2019 Pinto, Vavra, Filipovic, Stourac, Bednar and Damborsky.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Structure of cytochrome P450 17A1 with tunnels calculated using Caver and binding poses obtained by CaverDock. (A) Global view of tunnels—tunnel 1 (blue), tunnel 2A (red), tunnel 3 (green). (B) View of tunnels with no protein visualized. Each tunnel has the ligand bound in the minimum obtained from the CaverDock continuous trajectory calculation. (C) Tunnel 1 and minimum binding energy pose obtained from CaverDock (blue) and AutoDock Vina (black). (D) Tunnel 2A and minimum binding energy pose obtained by CaverDock (red) and AutoDock Vina (black). (E) Tunnel 3 and minimum binding energy pose obtained by CaverDock (green) and AutoDock Vina (black).