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5IVF
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BU of 5ivf by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor N10 8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol
分子名称: 8-(1-methyl-1H-imidazol-4-yl)-2-(4,4,4-trifluorobutoxy)pyrido[3,4-d]pyrimidin-4-ol, Lysine-specific demethylase 5A, MANGANESE (II) ION
著者Horton, J.R, Cheng, X.
登録日2016-03-20
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.683 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
5IVV
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BU of 5ivv by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor N12 [3-((1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino)isonicotinic acid]
分子名称: 3-[(1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)amino]pyridine-4-carboxylic acid, Lysine-specific demethylase 5A, MANGANESE (II) ION
著者Horton, J.R, Cheng, X.
登録日2016-03-21
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.848 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
5IVJ
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BU of 5ivj by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor N11 [3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid]
分子名称: 3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid, DIMETHYL SULFOXIDE, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2016-03-21
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.569 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
5IVE
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BU of 5ive by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor N8 ( 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile)
分子名称: 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile, Lysine-specific demethylase 5A, MANGANESE (II) ION
著者Horton, J.R, Cheng, X.
登録日2016-03-20
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.783 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
4PE1
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BU of 4pe1 by Molmil
Crystal Structure of Calcium-loaded S100B bound to SC124
分子名称: CALCIUM ION, DIETHYLCARBAMODITHIOIC ACID, Protein S100-B
著者Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J.
登録日2014-04-22
公開日2014-10-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.576 Å)
主引用文献Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
4PE0
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BU of 4pe0 by Molmil
Crystal Structure of Calcium-loaded S100B bound to SBi4434
分子名称: 2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione, CALCIUM ION, Protein S100-B
著者Cavalier, M.C, Pierce, P.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J.
登録日2014-04-22
公開日2014-11-05
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.08 Å)
主引用文献Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
5IW0
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BU of 5iw0 by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor N19 [2-(5-((4-chloro-2-methylbenzyl)oxy)-1H-pyrazol-1-yl)isonicotinic acid]
分子名称: 1,2-ETHANEDIOL, 2-OXOGLUTARIC ACID, 2-{5-[(4-chloro-2-methylphenyl)methoxy]-1H-pyrazol-1-yl}pyridine-4-carboxylic acid, ...
著者Horton, J.R, Cheng, X.
登録日2016-03-21
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
5IVY
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BU of 5ivy by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor N16 [3-(2-(4-chlorophenyl)acetamido)isonicotinic acid]
分子名称: 3-{[(4-chlorophenyl)acetyl]amino}pyridine-4-carboxylic acid, Lysine-specific demethylase 5A, MANGANESE (II) ION
著者Horton, J.R, Cheng, X.
登録日2016-03-21
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
5ISL
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BU of 5isl by Molmil
Linked KDM5A Jmj Domain Bound to the Inhibitor C49 (2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid)
分子名称: 1,2-ETHANEDIOL, 2-{[(2-{[(E)-2-(dimethylamino)ethenyl](ethyl)amino}-2-oxoethyl)amino]methyl}pyridine-4-carboxylic acid, GLYCEROL, ...
著者Horton, J.R, Cheng, X.
登録日2016-03-15
公開日2016-07-27
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.694 Å)
主引用文献Structural Basis for KDM5A Histone Lysine Demethylase Inhibition by Diverse Compounds.
Cell Chem Biol, 23, 2016
4PE7
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BU of 4pe7 by Molmil
Crystal Structure of Calcium-loaded S100B bound to SC1982
分子名称: (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, CALCIUM ION, Protein S100-B
著者Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J.
登録日2014-04-22
公開日2014-10-15
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.652 Å)
主引用文献Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
4PDZ
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BU of 4pdz by Molmil
Crystal Structure of Calcium-loaded S100B bound to SBi4172
分子名称: 1,2-dimethoxy-12-methyl[1,3]benzodioxolo[5,6-c]phenanthridin-12-ium, CALCIUM ION, Protein S100-B
著者Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J.
登録日2014-04-22
公開日2014-10-15
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
4PE4
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BU of 4pe4 by Molmil
Crystal Structure of Calcium-loaded S100B bound to SC1475
分子名称: 2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol, CALCIUM ION, Protein S100-B
著者Cavalier, M.C, Pierce, A.D, Wilder, P.T, Neau, D, Toth, E.A, Weber, D.J.
登録日2014-04-22
公開日2014-10-15
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (2.178 Å)
主引用文献Covalent Small Molecule Inhibitors of Ca(2+)-Bound S100B.
Biochemistry, 53, 2014
6FP4
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BU of 6fp4 by Molmil
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1,8-Naphthyridine-2-carboxylic acid
分子名称: (2R)-2-hydroxy-3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid, 1,8-naphthyridine-2-carboxylic acid, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F.
登録日2018-02-09
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.501 Å)
主引用文献Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
ACS Chem. Biol., 13, 2018
6FMZ
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BU of 6fmz by Molmil
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with 1,4-Bis(2-hydroxyethyl)piperazine
分子名称: 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol, FLAVIN-ADENINE DINUCLEOTIDE, Thioredoxin glutathione reductase
著者Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F.
登録日2018-02-02
公開日2018-06-06
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
ACS Chem. Biol., 13, 2018
6FTC
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BU of 6ftc by Molmil
Thioredoxin glutathione reductase from Schistosoma mansoni in complex with HEPES
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F.
登録日2018-02-21
公開日2018-06-06
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
ACS Chem. Biol., 13, 2018
6FMU
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BU of 6fmu by Molmil
Thioredoxin glutathione reductase from Schistosome mansoni in complex with 2-[4-(4-amino-butyl)-piperazin-1-yl]-ethanol
分子名称: 2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol, FLAVIN-ADENINE DINUCLEOTIDE, TRIETHYLENE GLYCOL, ...
著者Silvestri, I, Fata, F, MIele, A.E, Boumis, G, Williams, D.L, Angelucci, F.
登録日2018-02-02
公開日2018-06-06
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Fragment-Based Discovery of a Regulatory Site in Thioredoxin Glutathione Reductase Acting as "Doorstop" for NADPH Entry.
ACS Chem. Biol., 13, 2018
6E4A
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BU of 6e4a by Molmil
Crystal structure of human BRD4(1) in complex with CN750
分子名称: 5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one, Bromodomain-containing protein 4, GLYCEROL
著者Fontano, E, White, A, Lakshminarasimhan, D, Suto, R.K.
登録日2018-07-17
公開日2018-09-12
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Discovery and lead identification of quinazoline-based BRD4 inhibitors.
Bioorg. Med. Chem. Lett., 28, 2018
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