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Ligand · 8KC

8KC · (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid

8KC, (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid (C27 H33 N3 O5, 479.6 g/mol), in the MolNFT structures on GenesisL1: bound in…

Component
8KC
Formula
C27 H33 N3 O5
Class
ligand
Structures
2
PDB entries
2

Binding sites

8KC in 2 structures; the first of them:

  • 7Q24 · Crystal structure of angiotensin-1 converting enzyme N-domain in complex with dual… · 8KC A712 · binds GLN259, SER260, HIS331, ALA332, SER333, THR358, HIS361, GLU362 and 12 more
  • 7Q27 · Crystal structure of angiotensin-1 converting enzyme C-domain in complex with dual… · 8KC A707 · binds GLN281, HIS353, ALA354, SER355, VAL380, HIS383, GLU384, HIS387 and 9 more

Residues it binds most

HIS 3, PHE 3, GLU 3, TYR 3, SER 3, THR 2, ALA 3, ASP 3, GLN 3, LYS 3 (residue and the binding sites it lines).

Found with

  • ZN · Zinc ion
  • BMA · beta-D-mannopyranose
  • FUC · alpha-L-fucopyranose
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose
  • CL · Chloride ion
  • ACT · Acetate ion
  • EDO · 1,2-ethanediol
  • MG · Magnesium ion
  • BO3 · Boric acid
  • 1PE · Pentaethylene glycol
  • IMD · Imidazole
  • P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol

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