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. 2019 Nov 18;3(1):1900194. doi: 10.1002/adts.201900194

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© 2019 The Authors. Published by WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim

This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.

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Depiction of interaction of the carboxylic acid moiety of LDHA16 with ARG99 during simulation (both ligand and residue are shown in chemical representation). Ligands LDHA17 and LDHA18 (varying only in substitutions of the methyl sidechain attached to the scaffold rings) share this moiety and these interactions, LDHA12 and LDHA15 have the same scaffold but do not. The region occupied by the shared scaffold, which binds to the main adenine pocket, is shown as a translucent cyan surface. The protein is shown in cartoon representation.