EMDB/PDB/SASBDBから引用されている文献のデータベース

キーワード
構造解析手法	All X線回折 NMR 電子顕微鏡小角散乱中性子線回折線維回折粉末回折赤外分光 EPR FRET 理論モデルハイブリッド
著者・登録者
ジャーナル
IF	>30 >20 >10 >5 all

タイトル	Deconstructing Noncovalent Kelch-like ECH-Associated Protein 1 (Keap1) Inhibitors into Fragments to Reconstruct New Potent Compounds.
ジャーナル・号・ページ	J. Med. Chem., Vol. 64, Page 4623-4661, Year 2021
掲載日	2020年6月16日 (構造データの登録日)
著者	Pallesen, J.S. / Narayanan, D. / Tran, K.T. / Solbak, S.M.O. / Marseglia, G. / Sorensen, L.M.E. / Hoj, L.J. / Munafo, F. / Carmona, R.M.C. / Garcia, A.D. ...Pallesen, J.S. / Narayanan, D. / Tran, K.T. / Solbak, S.M.O. / Marseglia, G. / Sorensen, L.M.E. / Hoj, L.J. / Munafo, F. / Carmona, R.M.C. / Garcia, A.D. / Desu, H.L. / Brambilla, R. / Johansen, T.N. / Popowicz, G.M. / Sattler, M. / Gajhede, M. / Bach, A.
リンク	J. Med. Chem. / PubMed:33818106
手法	X線回折
解像度	1.21 - 2.55 Å
構造データ	PDB-6zew: Keap1 kelch domain bound to a small molecule fragment 手法: X-RAY DIFFRACTION / 解像度: 1.38 Å PDB-6zex: Keap1 kelch domain bound to a small molecule fragment 手法: X-RAY DIFFRACTION / 解像度: 1.98 Å PDB-6zey: Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction 手法: X-RAY DIFFRACTION / 解像度: 1.801 Å PDB-6zez: Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction 手法: X-RAY DIFFRACTION / 解像度: 2.55 Å PDB-6zf0: Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction 手法: X-RAY DIFFRACTION / 解像度: 1.6 Å PDB-6zf1: Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction 手法: X-RAY DIFFRACTION / 解像度: 1.74 Å PDB-6zf2: Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-6zf3: Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction 手法: X-RAY DIFFRACTION / 解像度: 1.28 Å PDB-6zf4: Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction 手法: X-RAY DIFFRACTION / 解像度: 1.21 Å PDB-6zf5: Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction 手法: X-RAY DIFFRACTION / 解像度: 1.29 Å PDB-6zf6: Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction 手法: X-RAY DIFFRACTION / 解像度: 1.38 Å PDB-6zf7: Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction 手法: X-RAY DIFFRACTION / 解像度: 1.37 Å PDB-6zf8: Keap1 kelch domain bound to a small molecule inhibitor of the Keap1-Nrf2 protein-protein interaction 手法: X-RAY DIFFRACTION / 解像度: 1.75 Å
化合物	ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM / ジメチルスルホキシド ChemComp-SO4: SULFATE ION / 硫酸ジアニオン / 硫酸塩 ChemComp-QHB: 7-methoxy-1~{H}-benzotriazole / 4-メトキシ-1H-ベンゾトリアゾ-ル ChemComp-HOH: WATER / 水 ChemComp-QHN: 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid ChemComp-QGZ: 5-cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxylic acid ChemComp-QHH: 1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid ChemComp-QHT: 5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid ChemComp-QHK: 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid ChemComp-QJ5: 5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid ChemComp-QH5: ~{N}-[3-[5-cyclopropyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyrazol-1-yl]phenyl]benzenesulfonamide ChemComp-QHW: 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid ChemComp-QH8: 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid ChemComp-QH2: 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid ChemComp-QHQ: 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid ChemComp-QHZ*: 1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
由来	mus musculus (ハツカネズミ)
キーワード	PEPTIDE BINDING PROTEIN / Keap1 / Nrf2 / Oxidative stress (酸化ストレス) / Small molecule complex (小分子)