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Ligand · G8J

G8J · 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl) phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

G8J, 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl) phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine (C22 H23 N5 O, 373.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (2 PDB entries). Every binding site with its residues…

Component
G8J
Formula
C22 H23 N5 O
Class
ligand
Structures
2
PDB entries
2

Binding sites

G8J in 2 structures; the first of them:

  • 6DE5 · Mycobacterium tuberculosis RV2671 complexed with beta-NADPH and 6… · G8J A302 · binds ASN44, PHE45, ILE46, SER59, ALA63, ASP67, ARG68, PHE71 and 2 more
  • 6ND2 · Staphylococcus aureus dihydrofolate reductase complexed with NADPH and… · G8J X202 · binds LEU5, VAL6, ALA7, ASN18, GLN19, LEU20, ASP27, LEU28 and 7 more

Residues it binds most

LEU 1, PHE 2, THR 2, ALA 2, ASN 2, ASP 2, ILE 2, SER 2, VAL 1, ARG 1 (residue and the binding sites it lines).

Found with

  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate
  • XNP · Tricyclic NADPH
  • GOL · Glycerol

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