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	Crystal structure of human Cathepsin-S with bound ligand
ジャーナル・号・ページ	To be published
掲載日	2017年8月4日 (構造データの登録日)
著者	Bembenek, S.D. / Ameriks, M.K. / Mirzadegan, T. / Yang, H. / Shao, C. / Burley, S.K.
リンク	PubMedで検索
手法	X線回折
解像度	1.74 - 3.01 Å
構造データ	PDB-5qbu: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.78 Å PDB-5qbw: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 3.01 Å PDB-5qbx: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-5qbz: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.8 Å PDB-5qc0: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5qc1: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.082 Å PDB-5qc2: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.26 Å PDB-5qc3: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 1.998 Å PDB-5qc5: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.4 Å PDB-5qc6: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-5qc7: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 1.9 Å PDB-5qc8: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 1.74 Å PDB-5qc9: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å PDB-5qca: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.29 Å PDB-5qcb: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5qcc: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 1.8 Å PDB-5qcd: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 1.95 Å PDB-5qce: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.78 Å PDB-5qcf: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.1 Å PDB-5qcg: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.7 Å PDB-5qch: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.2 Å PDB-5qci: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.179 Å PDB-5qcj: Crystal structure of human Cathepsin-S with bound ligand 手法: X-RAY DIFFRACTION / 解像度: 2.0 Å
化合物	ChemComp-B8J: 1-[1-(3-{5-(1H-imidazole-5-carbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl)piperidin-4-yl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one ChemComp-HOH: WATER ChemComp-B8S: N-{[2-chloro-5-(2-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]methyl}-4-fluorobenzamide ChemComp-B8V: (2S)-1-[4-(2-methoxyphenyl)piperidin-1-yl]-3-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol ChemComp-B8Y: N-{[2-chloro-5-(4-{3-[4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]propyl}-3-oxo-3,4-dihydropyrazin-2-yl)phenyl]methyl}-4-fluorobenzamide ChemComp-BQJ: 2-(dimethylamino)-1-[4-(2-oxo-2-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)piperidin-1-yl]ethan-1-one ChemComp-B9S: (2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol ChemComp-BQP: 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-(3-hydroxypropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one ChemComp-B9Y: 1-{3-[3-{[2-(4-fluoropiperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-[(2S)-2-hydroxy-3-(piperidin-1-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-hydroxyethan-1-one ChemComp-BAJ: 1-[5-{1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]methanamine ChemComp-BCJ: (4~{S})-1-[1-[(2~{S})-3-[3-[3-[2-(4-methylpiperidin-1-yl)ethylsulfanyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-1-yl]-2-oxidanyl-propyl]piperidin-4-yl]-4-oxidanyl-pyrrolidin-2-one ChemComp-BQS: 2-[1-(cyclohexylmethyl)piperidin-4-yl]-1-{3-[3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-4-(trifluoromethyl)phenyl]-1-propyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one ChemComp-EOH: ETHANOL / エタノ-ル ChemComp-DMS: DIMETHYL SULFOXIDE / 2-チアプロパン2-オキシド / DMSO, 沈殿剤YM ChemComp-BFV: N-benzyl-1-{3-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine ChemComp-BG7: N-{[5-{1-[3-(dimethylamino)propyl]-5-[(piperidin-4-yl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}-2-(trifluoromethyl)phenyl]methyl}-3-methylbut-2-enamide ChemComp-BGJ: 1-{4-[(2-chloro-5-{1-[3-(4-cyclopropylpiperazin-1-yl)propyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}-N-[(4-chlorophenyl)methyl]methanamine ChemComp-SO4: SULFATE ION / 硫酸ジアニオン ChemComp-BHV: tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate ChemComp-BGY: tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate ChemComp-BHJ: {(3S)-7-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-1,2,3,4-tetrahydroisoquinolin-3-yl}(piperidin-1-yl)methanone ChemComp-BJD: N-benzyl-1-{2-chloro-5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]phenyl}methanamine ChemComp-GOL: GLYCEROL / グリセロ-ル ChemComp-BJJ: N-benzyl-1-{2-chloro-5-[2-(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethyl]phenyl}methanamine ChemComp-BJS: 2-(3-[3-({3-[(benzylamino)methyl]-4-chlorophenyl}ethynyl)-4-chlorophenyl]-1-{3-[(3S)-3-methylmorpholin-4-yl]propyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoacetamide ChemComp-BJV: N-benzyl-1-{5-[(2-chloro-5-{5-(methylsulfonyl)-1-[3-(morpholin-4-yl)propyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}phenyl)ethynyl]-2-methoxyphenyl}methanamine ChemComp-BJY*: 5-hydroxy-3-{1-[(2S)-2-hydroxy-3-{5-(methylsulfonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propyl]piperidin-4-yl}-1H-pyrrolo[3,2-c]pyridin-5-ium
由来	homo sapiens (ヒト)
キーワード	HYDROLASE / D3R / Cathepsin S / Ligand Docking