7VJT

Crystal Structure of Mtb Pks13-TE in complex with inhibitor coumestan derivative 8

Summary for 7VJT

Entry DOI	10.2210/pdb7vjt/pdb
Descriptor	Polyketide synthase Pks13 (Termination polyketide synthase), 3,8-bis(oxidanyl)-7-(piperidin-1-ylmethyl)-[1]benzofuro[3,2-c]chromen-6-one (3 entities in total)
Functional Keywords	tuberculosis, mycobacterium tuberculosis, antibiotic, transferase
Biological source	Mycobacterium tuberculosis
Total number of polymer chains	2
Total formula weight	65061.03
Authors	Zhang, W.,Wang, S.S.,Yu, L.F. (deposition date: 2021-09-28, release date: 2022-09-28, Last modification date: 2023-11-29)
Primary citation	Zhang, W.,Lun, S.,Wang, S.S.,Cai, Y.P.,Yang, F.,Tang, J.,Bishai, W.R.,Yu, L.F. Structure-Based Optimization of Coumestan Derivatives as Polyketide Synthase 13-Thioesterase(Pks13-TE) Inhibitors with Improved hERG Profiles for Mycobacterium tuberculosis Treatment. J.Med.Chem., 65:13240-13252, 2022 Cited by PubMed: 36174223 DOI: 10.1021/acs.jmedchem.2c01064 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.94 Å)

Structure validation