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Ligand · DEE

DEE · 3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester

DEE, 3,5-dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester (C8 H12 N2 O2, 168.2 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (2 PDB entries). Every binding site with its residues within 4.5 Å, the residues it binds…

Component
DEE
Formula
C8 H12 N2 O2
Class
ligand
Structures
3
PDB entries
2

Binding sites

DEE in 3 structures; the first of them:

  • 1Y2B · Catalytic Domain Of Human Phosphodiesterase 4D In Complex With… · DEE A502 · binds TYR159, ASN321, TYR329, TRP332, THR333, ILE336, PHE340, MET357 and 2 more
  • 7H9B · Group deposition for crystallographic fragment screening of Chikungunya virus nsP3… · DEE A211 · binds MET9, ASP10, ILE11, GLY32, VAL33, ALA36, TYR142, CYS143 and 1 more
  • 1Y2B · Catalytic domain of human phosphodiesterase 4D in complex with 3,5… · DEE A502 · binds TYR159, ASN321, TYR329, TRP332, THR333, ILE336, PHE340, MET357 and 2 more

Residues it binds most

TYR 8, ILE 8, MET 8, PHE 4, THR 5, ALA 4, ARG 4, ASN 4, ASP 4, CYS 4 (residue and the binding sites it lines).

Found with

  • MG · Magnesium ion
  • ZN · Zinc ion
  • EDO · 1,2-ethanediol
  • CL · Chloride ion
  • DMS · Dimethyl sulfoxide
  • TRS · 2-amino-2-hydroxymethyl-propane-1,3-diol

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