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Ligand · 60W

60W · 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile

60W, 3-{5-[(2E,4aR,7aR)-6-(5-fluoro-4-methoxypyrimidin-2-yl)-2-imino-3-methyl-4-oxooctahydro-7aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl}benzonitrile (C23 H20 F N7 O2 S, 477.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2…

Component
60W
Formula
C23 H20 F N7 O2 S
Class
ligand
Structures
2
PDB entries
1

Binding sites

60W in 2 structures; the first of them:

  • 5HDU · BACE-1 incomplex with (7aR)-7a-(4-(3-cyanophenyl)thiophen-2-yl)-6-(5-fluoro-4-methoxypyrim… · 60W A502 · binds SER71, GLY72, GLN73, GLY74, LEU91, ASP93, GLY95, SER96 and 16 more
  • 5HDU · Bace-1 incomplex with (7AR)-7A-(4-(3-CYANOPHENYL)THIOPHEN-2-yl)-6-(5… · 60W A502 · binds SER71, GLY72, GLN73, GLY74, LEU91, ASP93, GLY95, SER96 and 16 more

Residues it binds most

GLY 4, SER 4, THR 4, ASP 4, GLN 4, TRP 4, ALA 4, ILE 4, ARG 4, ASN 4 (residue and the binding sites it lines).

Found with

  • TLA · L(+)-tartaric acid

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