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Ligand · AB3

AB3 · 3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol

AB3, 3-(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)phenol (C15 H17 N5 O, 283.3 g/mol), in the MolNFT structures on GenesisL1: bound in 6 records (3 PDB entries). Every binding site with its residues within 4.5 Å, the residues it…

Component
AB3
Formula
C15 H17 N5 O
Class
ligand
Structures
6
PDB entries
3

Binding sites

AB3 in 6 structures; the first of them:

  • 1WMA · Crystal structure of human CBR1 in complex with Hydroxy-PP · AB3 A307 · binds SER139, ILE140, MET141, TYR193, CYS226, GLY228, TRP229, MET234 and 1 more
  • 3BHJ · Crystal structure of human Carbonyl Reductase 1 in complex with glutathione · AB3 A307 · binds SER139, ILE140, MET141, TYR193, CYS226, GLY228, TRP229, MET234 and 1 more
  • 3BHM · Crystal structure of human Carbonyl Reductase 1 in complex with S-hydroxymethylglutathione · AB3 A307 · binds SER139, ILE140, MET141, TYR193, CYS226, GLY228, TRP229, MET234 and 1 more
  • 1WMA · Crystal structure of human CBR1 in complex with hydroxy-pp · AB3 A307 · binds SER139, ILE140, MET141, TYR193, CYS226, GLY228, TRP229, MET234 and 1 more
  • 3BHJ · Crystal structure of human carbonyl reductase 1 in complex with glutathione · AB3 A307 · binds SER139, ILE140, MET141, TYR193, CYS226, GLY228, TRP229, MET234 and 1 more
  • 3BHM · Crystal structure of human carbonyl reductase 1 in complex with S… · AB3 A307 · binds SER139, ILE140, MET141, TYR193, CYS226, GLY228, TRP229, MET234 and 1 more

Residues it binds most

ARG 6, MET 6, ALA 6, ASP 6, CYS 6, GLU 6, GLY 6, ILE 6, LEU 6, SER 6 (residue and the binding sites it lines).

Found with

  • SO4 · Sulfate ion
  • NAP · Nadp nicotinamide-adenine-dinucleotide phosphate
  • P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol
  • AHE · 2-amino-4-[1-carboxymethyl-carbamoyl)-2-hydroxymethylsulfanyl-ethylcarbamoyl]-butyric acid
  • GSH · Glutathione
  • NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate
  • GOL · Glycerol
  • PE5 · 3,6,9,12,15,18,21,24-octaoxahexacosan-1-ol

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