GL1X · GenesisL1 explorer

Ligand · JRS

JRS · 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

JRS, 6-{[(3S,4R)-4-(2-{[2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine (C21 H29 F N4 O, 372.5 g/mol), in the MolNFT structures on GenesisL1: bound in 6 records (3 PDB entries). Every binding site with…

Component
JRS
Formula
C21 H29 F N4 O
Class
ligand
Structures
6
PDB entries
3

Binding sites

JRS in 6 structures; the first of them:

  • 3NLF · Structure of endothelial nitric oxide synthase heme domain complexed with… · JRS A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, PHE355, SER356, GLY357 and 7 more
  • 3NLN · Structure of neuronal nitric oxide synthase R349A mutant heme domain in complex with… · JRS A800 · binds MET336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more
  • 3NLR · Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · JRS A800 · binds VAL336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more
  • 3NLF · Structure of endothelial nitric oxide synthase heme domain complexed with… · JRS A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, PHE355, SER356, GLY357 and 7 more
  • 3NLN · Structure of neuronal nitric oxide synthase R349A mutant heme domain in complex with… · JRS A800 · binds MET336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more
  • 3NLR · Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · JRS A800 · binds VAL336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more

Residues it binds most

TRP 12, TYR 12, VAL 12, MET 12, GLN 12, GLU 12, GLY 12, LEU 12, PHE 12, PRO 12 (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
  • CAD · Cacodylic acid
  • GOL · Glycerol

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