5V42

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM3

Summary for 5V42

• Entry DOI: 10.2210/pdb5v42/pdb
• Related: 5V3W 5V3X 5V3Y 5V3Z 5V40 5V41
• Descriptor: Polyketide synthase Pks13 (Termination polyketide synthase), ethyl 5-hydroxy-2-phenyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxylate (3 entities in total)
• Functional Keywords: thioesterase domain, tam3 complex, pks13, mycobacterium, polyketide synthase, mycolic acid condensation, tb structural genomics consortium, tbsgc, alpha/beta hydrolase, thioesterase, transferase-transferase inhibitor complex, transferase/transferase inhibitor
• Biological source: Mycobacterium tuberculosis
• Total number of polymer chains: 2
• Total formula weight: 64286.33

Authors

Aggarwal, A.,Sacchettini, J.C. (deposition date: 2017-03-08, release date: 2017-07-05, Last modification date: 2023-10-04)

• Primary citation: Aggarwal, A.,Parai, M.K.,Shetty, N.,Wallis, D.,Woolhiser, L.,Hastings, C.,Dutta, N.K.,Galaviz, S.,Dhakal, R.C.,Shrestha, R.,Wakabayashi, S.,Walpole, C.,Matthews, D.,Floyd, D.,Scullion, P.,Riley, J.,Epemolu, O.,Norval, S.,Snavely, T.,Robertson, G.T.,Rubin, E.J.,Ioerger, T.R.,Sirgel, F.A.,van der Merwe, R.,van Helden, P.D.,Keller, P.,Bottger, E.C.,Karakousis, P.C.,Lenaerts, A.J.,Sacchettini, J.C.; Development of a Novel Lead that Targets M. tuberculosis Polyketide Synthase 13.; Cell, 170:249-259.e25, 2017; PubMed: 28669536; DOI: 10.1016/j.cell.2017.06.025

Experimental method

X-RAY DIFFRACTION (1.987 Å)