8TQV

Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20403

Summary for 8TQV

• Entry DOI: 10.2210/pdb8tqv/pdb
• Descriptor: Polyketide synthase Pks13, 4-(2-{(4M)-4-[(6M)-6-(2,5-dimethoxyphenyl)pyridin-3-yl]-1H-1,2,3-triazol-1-yl}ethyl)-N-{[1-(methoxymethyl)cyclopropyl]methyl}-N-methylbenzamide, SULFATE ION, ... (4 entities in total)
• Functional Keywords: polyketide synthase, thioesterase, biosynthetic protein
• Biological source: Mycobacterium tuberculosis H37Rv
• Total number of polymer chains: 2
• Total formula weight: 62760.69

Authors

Krieger, I.V.,Sacchettini, J.C. (deposition date: 2023-08-08, release date: 2024-04-24, Last modification date: 2024-05-22)

• Primary citation: Krieger, I.V.,Yalamanchili, S.,Dickson, P.,Engelhart, C.A.,Zimmerman, M.D.,Wood, J.,Clary, E.,Nguyen, J.,Thornton, N.,Centrella, P.A.,Chan, B.,Cuozzo, J.W.,Gengenbacher, M.,Guie, M.A.,Guilinger, J.P.,Bienstock, C.,Hartl, H.,Hupp, C.D.,Jetson, R.,Satoh, T.,Yeoman, J.T.S.,Zhang, Y.,Dartois, V.,Schnappinger, D.,Keefe, A.D.,Sacchettini, J.C.; Inhibitors of the Thioesterase Activity of Mycobacterium tuberculosis Pks13 Discovered Using DNA-Encoded Chemical Library Screening.; Acs Infect Dis., 10:1561-1575, 2024; PubMed: 38577994; DOI: 10.1021/acsinfecdis.3c00592

Experimental method

X-RAY DIFFRACTION (2 Å)