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Ligand · 55V

55V · 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine

55V, 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (C19 H24 N4 O3, 356.4 g/mol), in the MolNFT structures on GenesisL1: bound in 8 records (4 PDB entries). Every binding site with its residues within…

Component
55V
Formula
C19 H24 N4 O3
Class
ligand
Structures
8
PDB entries
4

Binding sites

55V in 8 structures; the first of them:

  • 3FQC · Staphylococcus aureus dihydrofolate reductase complexed with NADPH and… · 55V A219 · binds LEU5, VAL6, ALA7, LEU20, ASP27, LEU28, HIS30, VAL31 and 6 more
  • 3FQF · Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and… · 55V A219 · binds LEU5, VAL6, ALA7, ASN18, GLN19, LEU20, ASP27, LEU28 and 9 more
  • 3QLS · Candida albicans dihydrofolate reductase complexed with NADPH and… · 55V A194 · binds ILE9, VAL10, ALA11, MET25, GLU32, ILE33, PHE36, THR58 and 8 more
  • 3QLY · Candida glabrata dihydrofolate reductase complexed with NADPH and… · 55V A229 · binds ILE9, VAL10, ALA11, LEU25, GLU32, MET33, PHE36, THR58 and 8 more
  • 3FQC · Staphylococcus aureus dihydrofolate reductase complexed with NADPH and… · 55V A219 · binds LEU5, VAL6, ALA7, LEU20, ASP27, LEU28, HIS30, VAL31 and 6 more
  • 3FQF · Staphylococcus aureus F98Y mutant dihydrofolate reductase complexed with NADPH and… · 55V A219 · binds LEU5, VAL6, ALA7, ASN18, GLN19, LEU20, ASP27, LEU28 and 9 more
  • 3QLS · Candida albicans dihydrofolate reductase complexed with NADPH and 6… · 55V A194 · binds ILE9, VAL10, ALA11, MET25, GLU32, ILE33, PHE36, THR58 and 8 more
  • 3QLY · Candida glabrata dihydrofolate reductase complexed with NADPH and 6… · 55V A229 · binds ILE9, VAL10, ALA11, LEU25, GLU32, MET33, PHE36, THR58 and 8 more

Residues it binds most

LEU 14, ILE 14, THR 14, PHE 14, VAL 14, ALA 14, SER 14, TYR 10, GLU 8, MET 8 (residue and the binding sites it lines).

Found with

  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate
  • GLY · Glycine
  • GOL · Glycerol

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