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Structure paper

タイトルOptimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold.
ジャーナル・号・ページJ. Med. Chem., Vol. 62, Page 2690-2707, Year 2019
掲載日2018年12月21日 (構造データの登録日)
著者Do, H.T. / Li, H. / Chreifi, G. / Poulos, T.L. / Silverman, R.B.
リンクJ. Med. Chem. / PubMed:30802056
手法X線回折
解像度1.693 - 2.29 Å
構造データ

PDB-6ng1:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.15 Å

PDB-6ng2:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)prop-1-yn-1-yl)-5-fluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.93 Å

PDB-6ng4:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.776 Å

PDB-6ng5:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(3-fluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.96 Å

PDB-6ng6:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.044 Å

PDB-6ng7:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.0 Å

PDB-6ng8:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.9 Å

PDB-6nga:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.98 Å

PDB-6ngb:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5-difluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.9 Å

PDB-6ngc:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.998 Å

PDB-6ngd:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.8 Å

PDB-6nge:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(2,3-difluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.102 Å

PDB-6ngf:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.993 Å

PDB-6ngh:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.0 Å

PDB-6ngi:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(4-methylmorpholin-3-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.8 Å

PDB-6ngj:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.756 Å

PDB-6ngk:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)prop-1-yn-1-yl)-5-fluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.83 Å

PDB-6ngl:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.83 Å

PDB-6ngm:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (R)-6-(3-fluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.693 Å

PDB-6ngn:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.9 Å

PDB-6ngp:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.976 Å

PDB-6ngq:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoropyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.95 Å

PDB-6ngr:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.819 Å

PDB-6ngs:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.9 Å

PDB-6ngt:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.942 Å

PDB-6ngu:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5-difluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.0 Å

PDB-6ngv:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.829 Å

PDB-6ngw:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.858 Å

PDB-6ngx:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(2,3-difluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.773 Å

PDB-6ngy:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (R)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.928 Å

PDB-6ngz:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.0 Å

PDB-6nh0:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(4-methylmorpholin-3-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.898 Å

PDB-6nh1:
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.216 Å

PDB-6nh2:
Structure of human endothelial nitric oxide synthase heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.29 Å

PDB-6nh3:
Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.01 Å

PDB-6nh4:
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoropyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.27 Å

PDB-6nh5:
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.959 Å

PDB-6nh6:
Structure of the human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.189 Å

PDB-6nh7:
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.9 Å

PDB-6nh8:
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.8 Å

PDB-6nhb:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(2-((2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.03 Å

PDB-6nhc:
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.16 Å

PDB-6nhd:
Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 2.1 Å

PDB-6nhe:
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(2-((2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.999 Å

PDB-6nhf:
Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
手法: X-RAY DIFFRACTION / 解像度: 1.83 Å

化合物

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE / Heme B

ChemComp-H4B:
5,6,7,8-TETRAHYDROBIOPTERIN / 6R-テトラヒドロビオプテリン / 神経伝達物質*YM / テトラヒドロビオプテリン

ChemComp-KLY:
6-(2-{3-fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER / 水

ChemComp-KM7:
6-(2-{3-[3-(dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine

ChemComp-KMA:
6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

ChemComp-GOL:
GLYCEROL / グリセロ-ル / グリセリン

ChemComp-KMD:
6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

ChemComp-KL4:
6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

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

ChemComp-KL1:
6-(2-{5-[3-(dimethylamino)propyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine

ChemComp-KL7:
6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine

ChemComp-KMJ:
6-(2-{3-[3-(dimethylamino)propyl]-2,5-difluorophenyl}ethyl)-4-methylpyridin-2-amine

ChemComp-KMM:
6-(2-{3-[3-(dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine

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

ChemComp-KMV:
6-(2-{2,3-difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine

ChemComp-KN4:
6-[2-(2,3-difluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

ChemComp-KPJ:
6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

ChemComp-KND:
6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

ChemComp-ACT:
ACETATE ION / 酢酸イオン / 酢酸塩

ChemComp-KKY:
6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

ChemComp-KLA:
6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

ChemComp-BTB:
2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / ビストリス / pH緩衝剤*YM / Bis-tris methane

ChemComp-CL:
Unknown entry / クロリド / 塩化物

ChemComp-GD:
GADOLINIUM ATOM / ガドリニウム

ChemComp-KNS:
6-[2-(5-{2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine

ChemComp-KNV:
6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

由来
  • homo sapiens (ヒト)
  • rattus norvegicus (ドブネズミ)
キーワードOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / nitric oxide synthase (一酸化窒素合成酵素) / inhibitor complex (酵素阻害剤) / heme enzyme / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / nitric oxide synthase inhibitor complex heme enzyme / OXIDOREDUCTASE (酸化還元酵素) / inhibitor binding (酵素阻害剤) / heme enzymes

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