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. 2021 May 17;22(10):5253. doi: 10.3390/ijms22105253

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© 2021 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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Substrate-binding residues of 15LOX-2 in the presence and absence of PEBP1. (a) Interfacial contacts (within 3.5 Å) between the substrate SAPE and PEBP1/15LOX-2 (left panel) and 15LOX-2 (right panel) observed in MD simulations. (b) 15LOX-2 residues exhibiting the highest probabilities of contacts with SAPE. The ordinate shows the probabilistic occurrence (the number of counts divided by the total number of selected frames that satisfy the contact requirement). Two PEBP1 residues, D144 and P186, also observed to make frequent contacts are also included (indicated by cyan stars). The fluctuations in the conformation of SAPE during simulations are indicated by yellow sticks.