8Q17

Identification and optimisation of novel inhibitors of the Polyketide synthetase 13 thioesterase domain with antitubercular activity

Summary for 8Q17

• Entry DOI: 10.2210/pdb8q17/pdb
• Related: 8Q0T 8Q0U
• Descriptor: Polyketide synthase Pks13, SULFATE ION, ~{N}-[2-[4-(azetidin-1-ylcarbonyl)phenyl]ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide, ... (6 entities in total)
• Functional Keywords: inhibitor complex, transferase
• Biological source: Mycobacterium tuberculosis
• Total number of polymer chains: 2
• Total formula weight: 65343.24

Authors

Eadsforth, T.C.,Punekar, A.S.,Green, S.R.,Baragana, B. (deposition date: 2023-07-30, release date: 2023-11-22, Last modification date: 2023-12-06)

• Primary citation: Green, S.R.,Wilson, C.,Eadsforth, T.C.,Punekar, A.S.,Tamaki, F.K.,Wood, G.,Caldwell, N.,Forte, B.,Norcross, N.R.,Kiczun, M.,Post, J.M.,Lopez-Roman, E.M.,Engelhart, C.A.,Lukac, I.,Zuccotto, F.,Epemolu, O.,Boshoff, H.I.M.,Schnappinger, D.,Walpole, C.,Gilbert, I.H.,Read, K.D.,Wyatt, P.G.,Baragana, B.; Identification and Optimization of Novel Inhibitors of the Polyketide Synthase 13 Thioesterase Domain with Antitubercular Activity.; J.Med.Chem., 66:15380-15408, 2023; PubMed: 37948640; DOI: 10.1021/acs.jmedchem.3c01514

Experimental method

X-RAY DIFFRACTION (1.71 Å)