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Ligand · JK4

JK4 · 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

JK4, 6-{[(3R,4R)-4-(2-{[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine (C21 H26 F4 N4 O, 426.4 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB entry). Every…

Component
JK4
Formula
C21 H26 F4 N4 O
Class
ligand
Structures
2
PDB entries
1

Binding sites

JK4 in 2 structures; the first of them:

  • 3SVQ · Structure of rat neuronal nitric oxide synthase heme domain in complex with… · JK4 A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 8 more
  • 3SVQ · Structure of rat neuronal nitric oxide synthase heme domain in complex with… · JK4 A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 8 more

Residues it binds most

TRP 4, TYR 4, ARG 4, GLN 4, GLU 4, GLY 4, LEU 4, MET 4, PHE 4, PRO 4 (residue and the binding sites it lines).

Found with

  • H4B · 5,6,7,8-tetrahydrobiopterin
  • HEM · Protoporphyrin IX containing Fe
  • ZN · Zinc ion
  • ACT · Acetate ion

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