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. 2019 Nov 7;10:2572. doi: 10.3389/fmicb.2019.02572

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Copyright © 2019 Creighbaum, Ticak, Shinde, Wang and Ferguson.

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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Active site predictions of DhMtgB and MV8460. (A) The models represent the aligned global structure of DhMtgB (green) docked to GB (green mesh) and homology model of MV8460 (cyan) docked to GB (cyan mesh). (B) The proposed interacting residues of both DhMtgB and MV8460 are shown within the TIM-barrel funnel which was highlighted with MetaPocket 2.0 (Huang, 2009). Black labeled residues indicate those shared between both structures while divergent amino acids are coded by either green (DhMtgB) or cyan (MV8460). (C) Active site logo generated after aligning both DhMtgB and MV8460 residues within 4–5 Å of the proposed docking site of GB were highlighted and aligned from N-terminus to C-terminus. Yellow arrows indicate aromatic residues which may interact in cation-π interaction with the methyl moiety of GB.