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. 2016 Jan 12;17:26. doi: 10.1186/s12859-015-0874-8

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© Shivashankar et al. 2016

Open Access This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.

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Fig. 11 — Alignments of the ligand surfaces found by MS3ALIGN and not SURFCOMP for the DHFR dataset. a The best two alignments MTX (green) and WRB (purple). b The best alignment of FOL (light pink) with WRB (purple) is along the two amino groups attached to the aromatic ring in both ligands. c Alignment between MTX (green) and TOP (cyan), where the two amino groups attached to an aromatic ring align