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Ligand · WCQ

WCQ · (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one

WCQ, (3~{E})-3-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methylidene]oxolan-2-one (C20 H24 N4 O4, 384.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (2 PDB entries). Every binding site with its…

Component
WCQ
Formula
C20 H24 N4 O4
Class
ligand
Structures
2
PDB entries
2

Binding sites

WCQ in 2 structures; the first of them:

  • 8WGM · Quadruple mutant Plasmodium falciparum dihydrofolate reductase-thymidylate synthase… · WCQ A703 · binds ILE14, CYS15, ALA16, LEU46, TRP48, ASP54, MET55, PHE58 and 10 more
  • 8WGN · Human dihydrofolate reductase (HsDHFR) complexed with NADPH and LA1 · WCQ A202 · binds ILE7, VAL8, ALA9, GLY20, ASP21, LEU22, GLU30, PHE31 and 9 more

Residues it binds most

LEU 3, ILE 3, PHE 3, THR 3, ALA 3, ASN 3, ASP 3, PRO 3, SER 3, TYR 3 (residue and the binding sites it lines).

Found with

  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate
  • UMP · 2'-deoxyuridine 5'-monophosphate
  • SO4 · Sulfate ion

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