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Ligand · JSS

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

JSS, 6-{[(3S,4S)-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 8 records (4 PDB entries). Every binding site with…

Component
JSS
Formula
C21 H29 F N4 O
Class
ligand
Structures
8
PDB entries
4

Binding sites

JSS in 8 structures; the first of them:

  • 3NLD · Structure of endothelial nitric oxide synthase heme domain complexed with… · JSS A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, PHE355, SER356, GLY357 and 7 more
  • 3NLH · Structure of endothelial nitric oxide synthase heme domain N368D mutant complexed with… · JSS A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, PHE355, SER356, GLY357 and 7 more
  • 3NLK · Structure of neuronal nitric oxide synthase R349A mutant heme domain in complex with… · JSS A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 8 more
  • 3NLP · Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · JSS A800 · binds VAL336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more
  • 3NLD · Structure of endothelial nitric oxide synthase heme domain complexed with… · JSS A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, PHE355, SER356, GLY357 and 7 more
  • 3NLH · Structure of endothelial nitric oxide synthase heme domain N368D mutant complexed with… · JSS A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, PHE355, SER356, GLY357 and 7 more
  • 3NLK · Structure of neuronal nitric oxide synthase R349A mutant heme domain in complex with… · JSS A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 8 more
  • 3NLP · Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · JSS A800 · binds VAL336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more

Residues it binds most

TRP 16, TYR 16, VAL 16, MET 16, GLN 16, GLU 16, GLY 16, LEU 16, PHE 16, PRO 16 (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
  • GOL · Glycerol
  • CAD · Cacodylic acid

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