GL1X · GenesisL1 explorer

Ligand · NC9

NC9 · (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium

NC9, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium (C23 H31 N4 O2 +1, 395.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every binding…

Component
NC9
Formula
C23 H31 N4 O2 +1
Class
ligand
Structures
2
PDB entries
1

Binding sites

NC9 in 2 structures; the first of them:

  • 3T6I · Endothiapepsin in complex with an azepin derivative · NC9 A2001 · binds ILE10, ASP11, ASP15, ALA16, ASP35, TYR79, ASP81, SER83 and 7 more
  • 3T6I · Endothiapepsin in complex with an azepin derivative · NC9 A2001 · binds ILE10, ASP11, ASP15, ALA16, ASP35, TYR79, ASP81, SER83 and 7 more

Residues it binds most

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

Found with

  • NC8 · (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium
  • Z82 · 4-bromobenzoic acid
  • CL · Chloride ion
  • SO4 · Sulfate ion
  • DMS · Dimethyl sulfoxide
  • GOL · Glycerol

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