タイトル | Molecular basis for inhibition of AcrB multidrug efflux pump by novel and powerful pyranopyridine derivatives. |
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ジャーナル・号・ページ | Proc. Natl. Acad. Sci. USA, Vol. 113, Page 3509-3514, Year 2016 |
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掲載日 | 2015年11月9日 (構造データの登録日) |
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著者 | Sjuts, H. / Vargiu, A.V. / Kwasny, S.M. / Nguyen, S.T. / Kim, H.S. / Ding, X. / Ornik, A.R. / Ruggerone, P. / Bowlin, T.L. / Nikaido, H. ...Sjuts, H. / Vargiu, A.V. / Kwasny, S.M. / Nguyen, S.T. / Kim, H.S. / Ding, X. / Ornik, A.R. / Ruggerone, P. / Bowlin, T.L. / Nikaido, H. / Pos, K.M. / Opperman, T.J. |
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リンク | Proc. Natl. Acad. Sci. USA / PubMed:26976576 |
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手法 | X線回折 |
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解像度 | 1.8 - 2.8 Å |
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構造データ | PDB-5en5: Apo structure of bacterial efflux pump. 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-5eno: MBX2319 bound structure of bacterial efflux pump. 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5enp: MBX2931 bound structure of bacterial efflux pump. 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5enq: MBX3132 bound structure of bacterial efflux pump. 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-5enr: MBX3135 bound structure of bacterial efflux pump. 手法: X-RAY DIFFRACTION / 解像度: 2.3 Å PDB-5ens: Rhodamine bound structure of bacterial efflux pump. 手法: X-RAY DIFFRACTION / 解像度: 2.8 Å PDB-5ent: Minocycline bound structure of bacterial efflux pump. 手法: X-RAY DIFFRACTION / 解像度: 2.5 Å |
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化合物 | ChemComp-5QG: 3,3-dimethyl-8-morpholin-4-yl-6-(2-phenylethylsulfanyl)-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile / MBX-2319
ChemComp-5QF: 6-[2-(3,4-dimethoxyphenyl)ethylsulfanyl]-8-[4-(2-methoxyethyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
ChemComp-5QE: ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{R})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]ethanamide
ChemComp-MBX: ~{N}-[4-[2-[[5-cyano-8-[(2~{S},6~{S})-2,6-dimethylmorpholin-4-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridin-6-yl]sulfanyl]ethyl]phenyl]prop-2-enamide
ChemComp-MIY: (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- / ミノサイクリン / 薬剤, 抗生剤*YM
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由来 | - escherichia coli (strain k12) (大腸菌)
- ribosome display vector prdv (その他)
- escherichia coli k-12 (大腸菌)
- synthetic construct (人工物)
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キーワード | TRANSPORT PROTEIN / Efflux pump |
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