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PDB: 387 件
6VNG
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BU of 6vng by Molmil
JAK2 JH1 in complex with PN2-118
分子名称: N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VNH
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BU of 6vnh by Molmil
JAK2 JH1 in complex with PN2-123
分子名称: N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VNF
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BU of 6vnf by Molmil
JAK2 JH1 in complex with MA9-086
分子名称: N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.06 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VNB
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BU of 6vnb by Molmil
JAK2 JH1 in complex with BL2-084
分子名称: (3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VNE
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BU of 6vne by Molmil
JAK2 JH1 in complex with Fedratinib
分子名称: N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.32 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VN8
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BU of 6vn8 by Molmil
JAK2 JH1 in complex with baricitinib
分子名称: Baricitinib, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VNJ
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BU of 6vnj by Molmil
JAK2 JH1 in complex with PN4-014
分子名称: 3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VNM
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BU of 6vnm by Molmil
JAK2 JH1 in complex with SY5-103
分子名称: 4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VNI
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BU of 6vni by Molmil
JAK2 JH1 in complex with PN3-115
分子名称: 2-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-1lambda~6~,2-thiazolidine-1,1-dione, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VNL
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BU of 6vnl by Molmil
JAK2 JH1 in complex with SG3-179
分子名称: 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VNK
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BU of 6vnk by Molmil
JAK2 JH1 in complex with PN4-073
分子名称: (3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-01-29
公開日2021-02-17
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VS3
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BU of 6vs3 by Molmil
JAK2 JH1 in complex with BL2-057
分子名称: (3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-02-10
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
6VSN
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BU of 6vsn by Molmil
JAK2 JH1 in complex with BL2-110
分子名称: (3S)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile, Tyrosine-protein kinase JAK2
著者Davis, R.R, Schonbrunn, E.
登録日2020-02-11
公開日2021-02-17
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Structural Insights into JAK2 Inhibition by Ruxolitinib, Fedratinib, and Derivatives Thereof.
J.Med.Chem., 64, 2021
4E7G
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BU of 4e7g by Molmil
E. cloacae C115D/R120A MurA in the unliganded state
分子名称: 1,2-ETHANEDIOL, ACETATE ION, DI(HYDROXYETHYL)ETHER, ...
著者Zhu, J.-Y, Yang, Y, Schonbrunn, E.
登録日2012-03-16
公開日2013-03-20
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Open-close transition of MurA
To be Published
4E7F
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BU of 4e7f by Molmil
E. cloacae C115D MurA in complex with UDP
分子名称: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
著者Zhu, J.-Y, Betzi, S, Yang, Y, Schonbrunn, E.
登録日2012-03-16
公開日2013-03-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Open-close transition of MurA
To be Published
4EII
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BU of 4eii by Molmil
Unliganded E. cloacae R91K MurA
分子名称: 1,2-ETHANEDIOL, GLYCEROL, TRIETHYLENE GLYCOL, ...
著者Han, H, Zhu, J.-Y, Schonbrunn, E.
登録日2012-04-05
公開日2013-04-10
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Open-close transition of MurA
To be Published
4E7B
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BU of 4e7b by Molmil
E. cloacae MurA in complex with UDP-glucose
分子名称: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
著者Zhu, J.-Y, Yang, Y, Schonbrunn, E.
登録日2012-03-16
公開日2013-03-20
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Open-close transition of MurA
To be Published
4E7E
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BU of 4e7e by Molmil
E. cloacae C115D MurA in complex with UDP-glucose
分子名称: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
著者Zhu, J.-Y, Yang, Y, Schonbrunn, E.
登録日2012-03-16
公開日2013-03-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Open-close transition of MurA
To be Published
4E7C
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BU of 4e7c by Molmil
E. cloacae MurA in complex with UTP
分子名称: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
著者Zhu, J.-Y, Yang, Y, Schonbrunn, E.
登録日2012-03-16
公開日2013-03-20
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Open-close transition of MurA
To be Published
2PQD
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BU of 2pqd by Molmil
A100G CP4 EPSPS liganded with (R)-difluoromethyl tetrahedral reaction intermediate analog
分子名称: (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase
著者Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E.
登録日2007-05-01
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues.
Biochemistry, 46, 2007
2PQB
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BU of 2pqb by Molmil
CP4 EPSPS liganded with (R)-difluoromethyl tetrahedral intermediate analog
分子名称: (3R,4S,5R)-5-[(1R)-1-CARBOXY-2,2-DIFLUORO-1-(PHOSPHONOOXY)ETHOXY]-4-HYDROXY-3-(PHOSPHONOOXY)CYCLOHEX-1-ENE-1-CARBOXYLIC ACID, 3-phosphoshikimate 1-carboxyvinyltransferase
著者Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E.
登録日2007-05-01
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues.
Biochemistry, 46, 2007
4E7D
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BU of 4e7d by Molmil
E. cloacae MurA in complex with UDP
分子名称: 1,2-ETHANEDIOL, ACETATE ION, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, ...
著者Zhu, J.-Y, Yang, Y, Schonbrunn, E.
登録日2012-03-16
公開日2013-03-20
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Open-close transition of MurA
To be Published
2PQC
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BU of 2pqc by Molmil
CP4 EPSPS liganded with (R)-phosphonate tetrahedral reaction intermediate analog
分子名称: 3-phosphoshikimate 1-carboxyvinyltransferase, [3R-[3A,4A,5B(R*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID
著者Healy-Fried, M.L, Funke, T, Han, H, Schonbrunn, E.
登録日2007-05-01
公開日2008-03-11
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Differential inhibition of class I and class II 5-enolpyruvylshikimate-3-phosphate synthases by tetrahedral reaction intermediate analogues.
Biochemistry, 46, 2007
2QDX
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BU of 2qdx by Molmil
P.Aeruginosa Fpr with FAD
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin reductase, SULFATE ION
著者Han, H, Schonbrunn, E.
登録日2007-06-21
公開日2007-10-30
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Biochemical and Structural Characterization of Pseudomonas aeruginosa Bfd and FPR: Ferredoxin NADP(+) Reductase and Not Ferredoxin Is the Redox Partner of Heme Oxygenase under Iron-Starvation Conditions
Biochemistry, 46, 2007
3QQK
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BU of 3qqk by Molmil
CDK2 in complex with inhibitor L4
分子名称: 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone
著者Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E.
登録日2011-02-15
公開日2012-10-31
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases.
J.Med.Chem., 56, 2013

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件を2024-10-16に公開中

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