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Ligand · E3Q

E3Q · 1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl) methoxy]phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one

E3Q, 1-cycloheptyl-3-{4-methoxy-3-[(2-methoxyphenyl) methoxy]phenyl}-4,4-dimethyl-4,5-dihydro- 1H-pyrazol-5-one (C27 H34 N2 O4, 450.6 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (2 PDB entries). Every binding site…

Component
E3Q
Formula
C27 H34 N2 O4
Class
ligand
Structures
2
PDB entries
2

Binding sites

E3Q in 2 structures; the first of them:

  • 6FRD · Crystal structure of T. brucei pde-B1 catalytic domain with inhibitor npd-637 · E3Q B1006 · binds MET785, ILE823, ASN825, ALA837, VAL840, THR841, PHE844, MET861 and 4 more
  • 6IAG · Crystal structure of human phosphodiesterase 4D2 catalytic domain with inhibitor npd-637 · E3Q A513 · binds TYR159, HIS160, MET273, LEU319, ASN321, ILE336, MET337, PHE340 and 4 more

Residues it binds most

MET 5, PHE 5, ILE 5, ASN 5, GLN 5, LEU 5, HIS 4, SER 4, TYR 2, ALA 1 (residue and the binding sites it lines).

Found with

  • MG · Magnesium ion
  • ZN · Zinc ion
  • GAI · Guanidine
  • EDO · 1,2-ethanediol
  • EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid
  • FMT · Formic acid
  • PEG · Di(hydroxyethyl)ether

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