5KGS

Crystal structure of 7,8-diaminopelargonic acid synthase (BioA) from Mycobacterium tuberculosis, complexed with an inhibitor optimized from HTS lead: 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one

Summary for 5KGS

Entry DOI	10.2210/pdb5kgs/pdb
Related	4W1X 4WY4 4XJO 4XJP 5KGT
Descriptor	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase, PYRIDOXAL-5'-PHOSPHATE, 5-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-2,3-dihydroinden-1-one, ... (5 entities in total)
Functional Keywords	transaminase, plp, transferase, transferase-inhibitor complex, transferase-transferase inhibitor complex, transferase/transferase inhibitor
Biological source	Mycobacterium bovis (strain ATCC BAA-935 / AF2122/97)
Total number of polymer chains	2
Total formula weight	98596.46
Authors	Maize, K.M.,Aldrich, C.C.,Finzel, B.C. (deposition date: 2016-06-13, release date: 2017-06-14, Last modification date: 2023-09-27)
Primary citation	Liu, F.,Dawadi, S.,Maize, K.M.,Dai, R.,Park, S.W.,Schnappinger, D.,Finzel, B.C.,Aldrich, C.C. Structure-Based Optimization of Pyridoxal 5'-Phosphate-Dependent Transaminase Enzyme (BioA) Inhibitors that Target Biotin Biosynthesis in Mycobacterium tuberculosis. J. Med. Chem., 60:5507-5520, 2017 Cited by PubMed: 28594172 DOI: 10.1021/acs.jmedchem.7b00189 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.1 Å)

Structure validation