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Ligand · CB1

CB1 · 5-(aziridin-1-yl)-2,4-dinitrobenzamide

CB1, 5-(aziridin-1-yl)-2,4-dinitrobenzamide (C9 H8 N4 O5, 252.2 g/mol), in the MolNFT structures on GenesisL1: bound in 9 records (5 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds most and the…

Component
CB1
Formula
C9 H8 N4 O5
Class
ligand
Structures
9
PDB entries
5

Binding sites

CB1 in 9 structures; the first of them:

  • 1IDT · Structural studies on a prodrug-activating system-CB1954 and FMN-dependent nitroreductase · CB1 A1219 · binds SER40, THR41, ASN117, GLY120, PHE124, LYS14, PHE70
  • 1XI2 · Qui Reductase 2 in Complex with Cancer Prodrug CB1954 · CB1 A501 · binds TRP105, PHE106, GLY149, GLY150, MET154, TYR155, ASN161, GLN122 and 5 more
  • 1ZX1 · Human qui oxidoreductase 2 (NQO2) in complex with the cytostatic prodrug CB1954 · CB1 A233 · binds TRP105, PHE106, GLY149, GLY150, MET154, TYR155, ASN161, GLN122 and 3 more
  • 2BZS · Binding of anti-cancer prodrug CB1954 to the activating enzyme NQO2 revealed by the… · CB1 A235 · binds GLN122, PHE126, ILE128, PHE178, TRP105, PHE106, GLY149, GLY150 and 4 more
  • 7AK4 · Structure of SARS-CoV-2 Main Protease bound to Tretazicar. · CB1 AA401 · binds HIS41, MET49, HIS164, MET165, GLU166, LEU167, PRO168, VAL186 and 5 more
  • 1IDT · Structural studies on a prodrug-activating system-CB1954 and FMN- dependent nitroreductase · CB1 A1219 · binds SER40, THR41, ASN117, GLY120, PHE124, LYS14, PHE70
  • 1XI2 · Quinone reductase 2 in complex with cancer prodrug CB1954 · CB1 A501 · binds TRP105, PHE106, GLY149, GLY150, MET154, TYR155, ASN161, GLN122 and 5 more
  • 1ZX1 · Human quinone oxidoreductase 2 (NQO2) in complex with the cytostatic prodrug CB1954 · CB1 A233 · binds TRP105, PHE106, GLY149, GLY150, MET154, TYR155, ASN161, GLN122 and 3 more
  • 2BZS · Binding of anti-cancer prodrug CB1954 to the activating enzyme NQO2 revealed by the… · CB1 A235 · binds GLN122, PHE126, ILE128, PHE178, TRP105, PHE106, GLY149, GLY150 and 4 more

Residues it binds most

PHE 16, GLY 14, ASN 16, MET 13, TYR 12, TRP 12, GLN 9, ILE 10, THR 7, LYS 4 (residue and the binding sites it lines).

Found with

  • FAD · Flavin-adenine dinucleotide
  • ZN · Zinc ion
  • FMN · Flavin mononucleotide
  • CL · Chloride ion
  • DMS · Dimethyl sulfoxide

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