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Ligand · 13W

13W · 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile

13W, 3-{5-[(2E,4S)-2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl]thiophen-3-yl}benzonitrile (C17 H16 N4 O S, 324.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its residues…

Component
13W
Formula
C17 H16 N4 O S
Class
ligand
Structures
2
PDB entries
1

Binding sites

13W in 2 structures; the first of them:

  • 4HA5 · Structure of BACE Bound to (S)-3-(5-(2-imino-1,4-dimethyl-6-oxohexahydropyrimidin-4-yl)thi… · 13W A502 · binds SER71, GLY72, GLN73, GLY74, LEU91, ASP93, GLY95, SER96 and 9 more
  • 4HA5 · Structure of bace bound to (S)-3-(5-(2-imino-1,4-dimethyl-6… · 13W A502 · binds SER71, GLY72, GLN73, GLY74, LEU91, ASP93, GLY95, SER96 and 9 more

Residues it binds most

GLY 4, SER 4, ASP 4, THR 4, ILE 4, GLN 4, LEU 4, PHE 4, TRP 4, TYR 4 (residue and the binding sites it lines).

Found with

  • TLA · L(+)-tartaric acid

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