Design, synthesis, biological evaluation and X-ray crystal structures of novel classical 6,5,6-TRICYCLICBENZO[4,5]THIENO[2,3-D]PYRIMIDINES as dual thymidylate synthase and dihydrofolate reductase inhibitors

Structure

x-ray diffraction · 1 distinct chain · 19% helix, 33% strand (DSSP).

Ligands and binding sites

• 3TZ · N-[(4-{[(2-amino-4-oxo-3,4-dihydro[1]benzothieno[2,3-d]pyrimidin-5-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid · ligand · chains A
• NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
• SO4 · Sulfate ion · ion · 5 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Compared structures

• 3NTZ · Design, Synthesis, Biological Evaluation and X-ray Crystal Structures of Novel Classical… · the same entry in another collection · chain A against A, TM-score 1.00
• P00374 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P00374) · a predicted model of the same protein · chain A against A, TM-score 0.98

Analyse

• Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
• Every structure of UniProt P00374
• Elsewhere: RCSB PDB 3NTZ · PDBe 3NTZ · UniProt P00374