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Ligand · 2S1

2S1 · 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide

2S1, 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl][3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]amino}-3-hydroxy-1-(3-phenoxyphenyl)butan-2-yl]-4,5-dimethoxybenzamide (C44 H40 Br Cl2 N3 O8, 889.6 g/mol), in the MolNFT…

Component
2S1
Formula
C44 H40 Br Cl2 N3 O8
Class
ligand
Structures
2
PDB entries
1

Binding sites

2S1 in 2 structures; the first of them:

  • 4OC6 · Structure of Cathepsin D with inhibitor 2-bromo-N-[(2S,3S)-4-{[2-(2,4-dichlorophenyl)ethyl… · 2S1 B402 · binds ALA13, GLN14, ASP33, GLY35, SER36, HIS77, TYR78, GLY79 and 22 more
  • 4OC6 · Structure of cathepsin D with inhibitor 2-bromo-N-[(2S,3S)-4-{[2-(2,4… · 2S1 B402 · binds ALA13, GLN14, ASP33, GLY35, SER36, HIS77, TYR78, GLY79 and 22 more

Residues it binds most

ILE 2, SER 2, ALA 2, GLY 2, ASP 2, MET 2, PHE 2, THR 2, TYR 2, GLN 2 (residue and the binding sites it lines).

Found with

  • BMA · beta-D-mannopyranose
  • MAN · alpha-D-mannopyranose
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • GOL · Glycerol

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