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Ligand · JRR

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

JRR, 6-{[(3R,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 10 records (5 PDB entries). Every binding site with…

Component
JRR
Formula
C21 H29 F N4 O
Class
ligand
Structures
10
PDB entries
5

Binding sites

JRR in 10 structures; the first of them:

  • 3NLE · Structure of endothelial nitric oxide synthase heme domain complexed with… · JRR A800 · binds VAL106, LEU107, ARG185, GLN249, PRO336, VAL338, PHE355, SER356 and 6 more
  • 3NLI · Structure of endothelial nitric oxide synthase N368D mutant heme domain complexed with… · JRR A800 · binds VAL106, LEU107, ARG185, GLN249, PRO336, VAL338, PHE355, SER356 and 7 more
  • 3NLJ · Structure of neuronal nitric oxide synthase D597N/M336V/Y706A triple mutant heme domain… · JRR A800 · binds VAL336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3NLM · Structure of neuronal nitric oxide synthase heme domain in complex with… · JRR A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3NLQ · Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · JRR A800 · binds VAL336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3NLE · Structure of endothelial nitric oxide synthase heme domain complexed with… · JRR A800 · binds VAL106, LEU107, ARG185, GLN249, PRO336, VAL338, PHE355, SER356 and 6 more
  • 3NLI · Structure of endothelial nitric oxide synthase N368D mutant heme domain complexed with… · JRR A800 · binds VAL106, LEU107, ARG185, GLN249, PRO336, VAL338, PHE355, SER356 and 7 more
  • 3NLJ · Structure of neuronal nitric oxide synthase D597N/M336V/Y706A triple mutant heme domain… · JRR A800 · binds VAL336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3NLM · Structure of neuronal nitric oxide synthase heme domain in complex with… · JRR A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3NLQ · Structure of neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · JRR A800 · binds VAL336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more

Residues it binds most

TRP 20, VAL 20, ARG 20, GLN 20, GLU 20, GLY 20, LEU 20, PHE 20, PRO 20, SER 20 (residue and the binding sites it lines).

Found with

  • H4B · 5,6,7,8-tetrahydrobiopterin
  • HEM · Protoporphyrin IX containing Fe
  • ACT · Acetate ion
  • ZN · Zinc ion
  • CAD · Cacodylic acid
  • GOL · Glycerol
  • EDO · 1,2-ethanediol

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