タイトル | Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology |
---|
ジャーナル・号・ページ | Proc. Natl. Acad. Sci. USA, Vol. 113, Page E7780-, Year 2016 |
---|
掲載日 | 2016年3月22日 (構造データの登録日) |
---|
著者 | Soutter, H.H. / Centrella, P. / Clark, M.A. / Cuozzo, J.W. / Dumelin, C.E. / Guie, M.-A. / Habeshian, S. / Keefe, A.D. / Kennedy, K.M. / Sigel, E.A. ...Soutter, H.H. / Centrella, P. / Clark, M.A. / Cuozzo, J.W. / Dumelin, C.E. / Guie, M.-A. / Habeshian, S. / Keefe, A.D. / Kennedy, K.M. / Sigel, E.A. / Troast, D.M. / Zhang, Y. / Ferguson, A.D. / Davies, G. / Stead, E.R. / Breed, J. / Madhavapeddi, P. / Read, J.A. |
---|
リンク | Proc. Natl. Acad. Sci. USA / PubMed:27864515 |
---|
手法 | X線回折 |
---|
解像度 | 1.54 - 1.79 Å |
---|
構造データ | PDB-5g0s: InhA in complex with a DNA encoded library hit 手法: X-RAY DIFFRACTION / 解像度: 1.74 Å PDB-5g0t: InhA in complex with a DNA encoded library hit 手法: X-RAY DIFFRACTION / 解像度: 1.54 Å PDB-5g0u: InhA in complex with a DNA encoded library hit 手法: X-RAY DIFFRACTION / 解像度: 1.73 Å PDB-5g0v: InhA in complex with a DNA encoded library hit 手法: X-RAY DIFFRACTION / 解像度: 1.79 Å PDB-5g0w: InhA in complex with a DNA encoded library hit 手法: X-RAY DIFFRACTION / 解像度: 1.79 Å |
---|
化合物 | ChemComp-NAD: NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM / ニコチンアミドアデニンジヌクレオチド
ChemComp-EEH: N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide
ChemComp-S72: 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide
ChemComp-9CV: 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
ChemComp-JDD: N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide
ChemComp-9NU: (2S,4S)-N-methyl-4-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[4-(pyrazol-1-ylmethyl)phenyl]carbonylamino]butanoyl]amino]-1-(phenylcarbonyl)pyrrolidine-2-carboxamide
|
---|
由来 | - mycobacterium tuberculosis (結核菌)
- mycobacterium tuberculosis h37rv (結核菌)
|
---|
キーワード | OXIDOREDUCTASE (酸化還元酵素) / INHA / ACP ENOYL REDUCTASE / DNA ENCODED LIBRARY / DEL / TUBERCULOSIS (結核) |
---|