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Ligand · JI4

JI4 · N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine

JI4, N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine (C21 H30 F N5, 371.5 g/mol), in the MolNFT structures on GenesisL1: bound in 8 records (4 PDB entries). Every binding…

Component
JI4
Formula
C21 H30 F N5
Class
ligand
Structures
8
PDB entries
4

Binding sites

JI4 in 8 structures; the first of them:

  • 3JWS · Structure of neuronal nitric oxide synthase R349A mutant heme domain complexed with… · JI4 A800 · binds MET336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more
  • 3JWW · Structure of endothelial nitric oxide synthase heme domain complexed with… · JI4 A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, PHE355, SER356, GLY357 and 7 more
  • 3JX0 · Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with… · JI4 A800 · binds MET336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more
  • 3JX2 · Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · JI4 A800 · binds VAL336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more
  • 3JWS · Structure of neuronal nitric oxide synthase R349A mutant heme domain complexed with… · JI4 A800 · binds MET336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more
  • 3JWW · Structure of endothelial nitric oxide synthase heme domain complexed with… · JI4 A800 · binds VAL106, LEU107, GLN249, PRO336, VAL338, PHE355, SER356, GLY357 and 7 more
  • 3JX0 · Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with… · JI4 A800 · binds MET336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more
  • 3JX2 · Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · JI4 A800 · binds VAL336, LEU337, GLN478, PRO565, VAL567, PHE584, SER585, GLY586 and 7 more

Residues it binds most

TRP 16, TYR 16, MET 16, VAL 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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