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Ligand · HWE

HWE · (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione

HWE, (3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione (C28 H45 N3 O4, 487.7 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding site with its…

Component
HWE
Formula
C28 H45 N3 O4
Class
ligand
Structures
2
PDB entries
1

Binding sites

HWE in 2 structures; the first of them:

  • 6QCB · Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9 · HWE A102 · binds ASP33, GLY35, SER36, ILE76, HIS77, TYR78, GLY79, SER80 and 12 more
  • 6QCB · Crystal structure of human cathepsin D in complex with macrocyclic inhibitor 9 · HWE A102 · binds ASP33, GLY35, SER36, HIS77, TYR78, GLY79, SER80, PHE126 and 9 more

Residues it binds most

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

Found with

  • BMA · beta-D-mannopyranose
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • PO3 · Phosphite ion
  • SO4 · Sulfate ion
  • DMS · Dimethyl sulfoxide

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