3NU0

Design, Synthesis, Biological Evaluation and X-ray Crystal Structure of Novel Classical 6,5,6-TricyclicBenzo[4,5]thieno[2,3-d]pyrimidines as Dual Thymidylate Synthase and Dihydrofolate Reductase Inhibitors

Summary for 3NU0

Entry DOI	10.2210/pdb3nu0/pdb
Related	3GHC 3NTZ
Descriptor	Dihydrofolate reducatase, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, (2S)-2-(5-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid, ... (5 entities in total)
Functional Keywords	dihydrofolate reductase, cyclized inhibitors, oxidoreductase hdhfr-264-nadph, oxidoreductase-oxidoreductase inhibitor complex, oxidoreductase/oxidoreductase inhibitor
Biological source	Homo sapiens (human)
Cellular location	Mitochondrion : P00374
Total number of polymer chains	1
Total formula weight	22890.65
Authors	Cody, V. (deposition date: 2010-07-06, release date: 2011-05-25, Last modification date: 2024-04-03)
Primary citation	Zhang, X.,Zhou, X.,Kisliuk, R.L.,Piraino, J.,Cody, V.,Gangjee, A. Design, synthesis, biological evaluation and X-ray crystal structure of novel classical 6,5,6-tricyclic benzo[4,5]thieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors. Bioorg.Med.Chem., 19:3585-3594, 2011 Cited by PubMed: 21550809 DOI: 10.1016/j.bmc.2011.03.067 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.35 Å)

Structure validation