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. 2020 Oct 13;21(20):7562. doi: 10.3390/ijms21207562

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© 2020 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 (http://creativecommons.org/licenses/by/4.0/).

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Previously solved co-crystals of double mutant ActKR (DM-ActKR) bound with isoxazole-based linear poly-β-ketone mimics revealed two potential substrate-binding residue patches (monomers shown). (A) Pantetheinylated (PT) tetraketide (8 carbons) and phosphopantetheinylated (PPT) octaketide (16 carbons) mimics synthesized to probe PKS active sites. Sulfur and isoxazole substitutions to replace the native carbonyls are displayed in red and blue, respectively. (B) DM-ActKR-octaketide-PPT co-crystal structure indicated the mimic’s phosphate bound to a “front-patch”: R38, R65, R93. (C) DM-ActKR-tetraketide-PT co-crystal structure showed interactions between PT and a “back-patch”: Q149, R220, N260. Mimics are displayed in cyan; patch residues are displayed in blue.