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Ligand · KLD

KLD · 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

KLD, 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine (C21 H27 F2 N3, 359.5 g/mol), in the MolNFT structures on GenesisL1: bound in 3 records (3 PDB entries). Every binding site with…

Component
KLD
Formula
C21 H27 F2 N3
Class
ligand
Structures
3
PDB entries
3

Binding sites

KLD in 3 structures; the first of them:

  • 6NG7 · Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in… · KLD A803 · binds GLN483, PRO570, ALA571, VAL572, PHE589, SER590, GLY591, TRP592 and 6 more
  • 6NGR · Structure of rat neuronal nitric oxide synthase heme domain in complex with… · KLD A803 · binds PRO565, VAL567, MET570, PHE584, SER585, GLY586, TRP587, TYR588 and 2 more
  • 6NH5 · Structure of human endothelial nitric oxide synthase heme domain in complex with… · KLD A503 · binds VAL104, PHE105, PRO334, VAL336, PHE353, SER354, GLY355, TRP356 and 5 more

Residues it binds most

TYR 8, PHE 8, TRP 8, VAL 8, MET 7, GLU 8, GLY 8, PRO 8, SER 7, ARG 4 (residue and the binding sites it lines).

Found with

  • H4B · 5,6,7,8-tetrahydrobiopterin
  • HEM · Protoporphyrin IX containing Fe
  • ZN · Zinc ion
  • GD · Gadolinium atom
  • CL · Chloride ion
  • ACT · Acetate ion
  • BTB · 2-[bis-(2-hydroxy-ethyl)-amino]-2-hydroxymethyl-propane-1,3-diol
  • GOL · Glycerol

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