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Ligand · C50

C50 · 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

C50, 1-[3-(2,3-dichlorophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine (C14 H19 Cl2 N5 O2, 360.2 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues…

Component
C50
Formula
C14 H19 Cl2 N5 O2
Class
ligand
Structures
2
PDB entries
1

Binding sites

C50 in 2 structures; the first of them:

  • 3INV · Trypanosoma cruzi Dihydrofolate Reductase-Thymidylate Synthase COMPLEXED WITH NADPH, dUMP… · C50 A601 · binds VAL26, VAL27, ALA28, ILE41, ASP48, MET49, PHE52, THR80 and 9 more
  • 3INV · Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase complexed with NADPH, dump… · C50 A601 · binds VAL26, VAL27, ALA28, ILE41, ASP48, MET49, PHE52, THR80 and 9 more

Residues it binds most

ILE 4, PHE 4, THR 4, VAL 4, ALA 4, ASP 4, LEU 4, MET 4, PRO 4, SER 4 (residue and the binding sites it lines).

Found with

  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate
  • UMP · 2'-deoxyuridine 5'-monophosphate
  • GOL · Glycerol

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