4ELG

Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase

Summary for 4ELG

• Entry DOI: 10.2210/pdb4elg/pdb
• Related: 3ELB 3ELE 3ELF 3FL8 3FL9 4ELH
• Descriptor: Dihydrofolate reductase, (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one, CALCIUM ION, ... (6 entities in total)
• Functional Keywords: dihydrofolate reductase, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
• Biological source: Bacillus anthracis (anthrax,anthrax bacterium)
• Total number of polymer chains: 8
• Total formula weight: 162533.79

Authors

Bourne, C.R.,Barrow, W.W. (deposition date: 2012-04-10, release date: 2013-02-13, Last modification date: 2023-09-13)

• Primary citation: Bourne, C.R.,Wakeham, N.,Nammalwar, B.,Tseitin, V.,Bourne, P.C.,Barrow, E.W.,Mylvaganam, S.,Ramnarayan, K.,Bunce, R.A.,Berlin, K.D.,Barrow, W.W.; Structure-activity relationship for enantiomers of potent inhibitors of B. anthracis dihydrofolate reductase.; Biochim.Biophys.Acta, 1834:46-52, 2013; PubMed: 22999981; DOI: 10.1016/j.bbapap.2012.09.001

Experimental method

X-RAY DIFFRACTION (2.101 Å)