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Ligand · JI5

JI5 · N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine

JI5, N-{(3R,4R)-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 10 records (5 PDB entries). Every binding…

Component
JI5
Formula
C21 H30 F N5
Class
ligand
Structures
10
PDB entries
5

Binding sites

JI5 in 10 structures; the first of them:

  • 3JWT · Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with… · JI5 A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3JWX · Structure of endothelial nitric oxide synthase heme domain complexed with… · JI5 A800 · binds VAL106, LEU107, ARG185, GLN249, PRO336, VAL338, PHE355, SER356 and 6 more
  • 3JX1 · Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with… · JI5 A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3JX3 · Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · JI5 A800 · binds VAL336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3JX6 · Structure of neuronal nitric oxide synthase D597N/M336V/Y706A mutant heme domain… · JI5 A800 · binds VAL336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3JWT · Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with… · JI5 A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3JWX · Structure of endothelial nitric oxide synthase heme domain complexed with… · JI5 A800 · binds VAL106, LEU107, ARG185, GLN249, PRO336, VAL338, PHE355, SER356 and 6 more
  • 3JX1 · Structure of rat neuronal nitric oxide synthase D597N mutant heme domain in complex with… · JI5 A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3JX3 · Structure of rat neuronal nitric oxide synthase D597N/M336V mutant heme domain in complex… · JI5 A800 · binds VAL336, LEU337, ARG414, GLN478, PRO565, VAL567, PHE584, SER585 and 6 more
  • 3JX6 · Structure of neuronal nitric oxide synthase D597N/M336V/Y706A mutant heme domain… · JI5 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, PHE 20, PRO 20, SER 20, LEU 18 (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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