GL1X · GenesisL1 explorer

Ligand · 3XE

3XE · (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine

3XE, (4S,6S)-6-{[(3R,4R)-4-{2-[(2,2-difluoro-2-phenylethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methyl-3,4,5,6-tetrahydropyridin-2-amine (C21 H32 F2 N4 O, 394.5 g/mol), in the MolNFT structures on GenesisL1: bound in 2 records (1 PDB…

Component
3XE
Formula
C21 H32 F2 N4 O
Class
ligand
Structures
2
PDB entries
1

Binding sites

3XE in 2 structures; the first of them:

  • 3NM0 · Structure of rat neuronal nitric oxide synthase heme domain in complex with… · 3XE A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, ALA566, VAL567, GLY586 and 6 more
  • 3NM0 · Structure of rat neuronal nitric oxide synthase heme domain in complex with… · 3XE A800 · binds MET336, LEU337, ARG414, GLN478, PRO565, ALA566, VAL567, GLY586 and 6 more

Residues it binds most

TRP 4, TYR 4, ALA 4, ARG 4, GLN 4, GLU 4, GLY 4, LEU 4, MET 4, PRO 4 (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

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