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Ligand · KMS

KMS · 6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine

KMS, 6-(2-{5-[3-(dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine (C19 H24 F3 N3, 351.4 g/mol), in the MolNFT structures on GenesisL1: bound in 6 records (3 PDB entries). Every binding site with its residues…

Component
KMS
Formula
C19 H24 F3 N3
Class
ligand
Structures
6
PDB entries
3

Binding sites

KMS in 6 structures; the first of them:

  • 6NGD · Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in… · KMS A803 · binds MET341, GLN483, ARG486, TYR567, PRO570, VAL572, PHE589, SER590 and 5 more
  • 6NGW · Structure of rat neuronal nitric oxide synthase heme domain in complex with… · KMS A803 · binds GLN478, PRO565, VAL567, ASN569, MET570, PHE584, SER585, GLY586 and 5 more
  • 6NH8 · Structure of human endothelial nitric oxide synthase heme domain in complex with… · KMS A503 · binds PHE105, SER246, GLN247, PRO334, VAL336, ASN338, PHE353, SER354 and 7 more
  • 6NGD · Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in… · KMS A803 · binds MET341, GLN483, ARG486, TYR567, PRO570, VAL572, PHE589, SER590 and 5 more
  • 6NGW · Structure of rat neuronal nitric oxide synthase heme domain in complex with… · KMS A803 · binds GLN478, PRO565, VAL567, ASN569, PHE584, SER585, GLY586, TRP587 and 3 more
  • 6NH8 · Structure of human endothelial nitric oxide synthase heme domain in complex with… · KMS A503 · binds PHE105, GLN247, PRO334, VAL336, ASN338, PHE353, GLY355, TRP356 and 4 more

Residues it binds most

TYR 16, TRP 16, PHE 16, VAL 16, GLN 16, GLU 16, GLY 16, MET 13, PRO 16, SER 13 (residue and the binding sites it lines).

Found with

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

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