7M7V

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with Compound 6

Summary for 7M7V

• Entry DOI: 10.2210/pdb7m7v/pdb
• Descriptor: Polyketide synthase Pks13, 5-hydroxy-2-(4-hydroxyphenyl)-N-methyl-4-[(2-oxa-6-azaspiro[3.4]octan-6-yl)methyl]-1-benzofuran-3-carboxamide (3 entities in total)
• Functional Keywords: thioesterase domain, compound 6 complex, pks13, mycobacterium, polyketide synthase, mycolic acid condensation, alpha/beta hydrolase, thioesterase, transferase-transferase inhibitor complex, transferase, transferase-inhibitor complex, transferase/inhibitor
• Biological source: Mycobacterium tuberculosis
• Total number of polymer chains: 2
• Total formula weight: 64372.38

Authors

Aggarwal, A.,Sacchettini, J.C. (deposition date: 2021-03-29, release date: 2022-02-16, Last modification date: 2023-10-18)

• Primary citation: Wilson, C.,Ray, P.,Zuccotto, F.,Hernandez, J.,Aggarwal, A.,Mackenzie, C.,Caldwell, N.,Taylor, M.,Huggett, M.,Mathieson, M.,Murugesan, D.,Smith, A.,Davis, S.,Cocco, M.,Parai, M.K.,Acharya, A.,Tamaki, F.,Scullion, P.,Epemolu, O.,Riley, J.,Stojanovski, L.,Lopez-Roman, E.M.,Torres-Gomez, P.A.,Toledo, A.M.,Guijarro-Lopez, L.,Camino, I.,Engelhart, C.A.,Schnappinger, D.,Massoudi, L.M.,Lenaerts, A.,Robertson, G.T.,Walpole, C.,Matthews, D.,Floyd, D.,Sacchettini, J.C.,Read, K.D.,Encinas, L.,Bates, R.H.,Green, S.R.,Wyatt, P.G.; Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target.; J.Med.Chem., 65:409-423, 2022; PubMed: 34910486; DOI: 10.1021/acs.jmedchem.1c01586

Experimental method

X-RAY DIFFRACTION (2.29 Å)