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Ligand · NC8

NC8 · (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium

NC8, (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium (C30 H34 Br N4 O3 +1, 578.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry).…

Component
NC8
Formula
C30 H34 Br N4 O3 +1
Class
ligand
Structures
2
PDB entries
1

Binding sites

NC8 in 2 structures; the first of them:

  • 3T6I · Endothiapepsin in complex with an azepin derivative · NC8 A1001 · binds ASP35, GLY37, SER38, ASP40, ILE77, SER78, TYR79, GLY80 and 11 more
  • 3T6I · Endothiapepsin in complex with an azepin derivative · NC8 A1001 · binds ASP35, GLY37, SER38, ASP40, ILE77, SER78, TYR79, GLY80 and 11 more

Residues it binds most

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

Found with

  • NC9 · (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-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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