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Ligand · 5WB

5WB · 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

5WB, 5-[(3S)-3-methoxy-3-(3,4,5-trimethoxyphenyl)prop-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine (C18 H22 N4 O4, 358.4 g/mol), in the MolNFT structures on GenesisL1: bound in 4 records (2 PDB entries). Every binding site with its residues…

Component
5WB
Formula
C18 H22 N4 O4
Class
ligand
Structures
4
PDB entries
2

Binding sites

5WB in 4 structures; the first of them:

  • 3JWK · Crystal structure of Bacillus anthracis (Y102F) dihydrofolate reductase complexed with… · 5WB A208 · binds MET6, VAL7, ALA8, LEU21, GLU28, LEU29, VAL32, ASN47 and 5 more
  • 3JWM · Crystal structure of Bacillus anthracis dihydrofolate reductase complexed with NADPH and… · 5WB A208 · binds MET6, VAL7, ALA8, LEU21, GLU28, LEU29, VAL32, ASN47 and 6 more
  • 3JWK · Crystal structure of bacillus anthracis (Y102F) dihydrofolate reductase complexed with… · 5WB A208 · binds MET6, VAL7, ALA8, LEU21, GLU28, LEU29, VAL32, ASN47 and 5 more
  • 3JWM · Crystal structure of bacillus anthracis dihydrofolate reductase complexed with NADPH and… · 5WB A208 · binds MET6, VAL7, ALA8, LEU21, GLU28, LEU29, VAL32, ASN47 and 6 more

Residues it binds most

LEU 8, ALA 8, VAL 8, ASN 8, GLU 8, ILE 8, MET 8, PHE 8, THR 8, TYR 4 (residue and the binding sites it lines).

Found with

  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate

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