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Structure paper

TitleImprovement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker.
Journal, issue, pagesJ. Med. Chem., Vol. 60, Page 9360-9375, Year 2017
Publish dateSep 1, 2017 (structure data deposition date)
AuthorsDo, H.T. / Wang, H.Y. / Li, H. / Chreifi, G. / Poulos, T.L. / Silverman, R.B.
External linksJ. Med. Chem. / PubMed:29091437
MethodsX-ray diffraction
Resolution1.7 - 2.45 Å
Structure data

PDB-6auq:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(3-(3-(methylamino)propyl)phenethyl)pyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-6aur:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

PDB-6aus:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(3-(methylamino)propyl)benzonitrile
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6aut:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(Dimethylamino)propyl)-5-fluorophenethyl)-4-methylpyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6auu:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-5-(trifluoromethyl)phenethyl)-4-methylpyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-6auv:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(2-(5-(3-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

PDB-6auw:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(2-(5-(4-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6aux:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(2-(5-Fluoro-3'-((methylamino)methyl)-[1,1'-biphenyl]-3-yl)ethyl)-4-methylpyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6auy:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-Methyl-6-(3-(3-(methylamino)propyl)phenethyl)pyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-6auz:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 2.0 Å

PDB-6av0:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(3-(methylamino)propyl)benzonitrile
Method: X-RAY DIFFRACTION / Resolution: 1.996 Å

PDB-6av1:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(Dimethylamino)propyl)-5-fluorophenethyl)-4-methylpyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-6av2:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-5-(trifluoromethyl)phenethyl)-4-methylpyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 2.1 Å

PDB-6av3:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-Methyl-6-(2-(5-(3-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-6av4:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-Methyl-6-(2-(5-(4-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.867 Å

PDB-6av5:
Structure of human neuronal nitric oxide synthase R354A/G356D mutant heme domain in complex with 6-(2-(5-Fluoro-3'-((methylamino)methyl)-[1,1'-biphenyl]-3-yl)ethyl)-4-methylpyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6av6:
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine
Method: X-RAY DIFFRACTION / Resolution: 2.08 Å

PDB-6av7:
Structure of human endothelial nitric oxide synthase heme domain in complex with HW69
Method: X-RAY DIFFRACTION / Resolution: 1.916 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE / Heme B

ChemComp-H4B:
5,6,7,8-TETRAHYDROBIOPTERIN / neurotransmitter*YM / Tetrahydrobiopterin

ChemComp-BYJ:
4-methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine

ChemComp-ACT:
ACETATE ION / Acetate

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER / Water

ChemComp-W68:
6-(2-{3-fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine

ChemComp-BYV:
3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile

ChemComp-W69:
6-(2-{3-[3-(dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine

ChemComp-BY7:
6-(2-{3-[3-(dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine

ChemComp-CL:
Unknown entry / Chloride

ChemComp-MTL:
D-MANNITOL / medication*YM / Mannitol

ChemComp-W79:
4-methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine

ChemComp-W80:
4-methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine

ChemComp-W82:
6-(2-{5-fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine

ChemComp-GOL:
GLYCEROL / Glycerol

ChemComp-BTB:
2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM / Bis-tris methane

ChemComp-GD:
GADOLINIUM ATOM

Source
  • rattus norvegicus (Norway rat)
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE / nitric oxide synthase inhibitor complex heme enzyme / OXIDOREDUCTASE/inhibitor / nitric oxide synthase inhibitor heme enzyme / OXIDOREDUCTASE-inhibitor complex

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