8Q0U

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

Summary for 8Q0U

Entry DOI	10.2210/pdb8q0u/pdb
Descriptor	Polyketide synthase Pks13, SULFATE ION, ~{N}-[(1~{R})-2-[4-(azetidin-1-ylcarbonyl)phenyl]-1-cyano-ethyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole-5-carboxamide, ... (4 entities in total)
Functional Keywords	inhibitor complex, transferase
Biological source	Mycobacterium tuberculosis
Total number of polymer chains	2
Total formula weight	64670.55
Authors	Eadsforth, T.C.,Punekar, A.S.,Green, S.R.,Baragana, B. (deposition date: 2023-07-29, 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 Cited by PubMed: 37948640 DOI: 10.1021/acs.jmedchem.3c01514 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.8 Å)

Structure validation