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PDB: 35 件
6YF8
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DYRK1A with PST001
分子名称: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[5-(5-methoxy-1,3-benzothiazol-2-yl)pyridin-3-yl]ethanamide
著者Rothweiler, U.
登録日2020-03-26
公開日2021-04-07
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (3.198 Å)
主引用文献DYRK1A with PST001
To Be Published
3OHT
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BU of 3oht by Molmil
Crystal Structure of Salmo Salar p38alpha
分子名称: N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE, SULFATE ION, p38a
著者Rothweiler, U, Johnson, K, Engh, R.A.
登録日2010-08-18
公開日2011-06-29
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献p38alpha MAP kinase dimers with swapped activation segments and a novel catalytic loop conformation
J.Mol.Biol., 411, 2011
4D1Z
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CDK2 in complex with a Luciferin derivate
分子名称: (4S)-2-(8-hydroxyquinolin-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid, CYCLIN-DEPENDENT KINASE 2
著者Rothweiler, U, Engh, R.A.
登録日2014-05-05
公開日2015-03-18
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.851 Å)
主引用文献Luciferin and Derivatives as a Dyrk Selective Scaffold for the Design of Protein Kinase Inhibitors.
Eur.J.Med.Chem., 94, 2015
4D1X
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CDK2 in complex with Luciferin
分子名称: (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid, CYCLIN-DEPENDENT KINASE 2
著者Rothweiler, U, Engh, R.A.
登録日2014-05-05
公開日2015-03-18
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Luciferin and Derivatives as a Dyrk Selective Scaffold for the Design of Protein Kinase Inhibitors.
Eur.J.Med.Chem., 94, 2015
5LFZ
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T48 deacetylase
分子名称: ArCE4A, NICKEL (II) ION
著者Rothweiler, U.
登録日2016-07-05
公開日2017-08-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.561 Å)
主引用文献Structure and function of a CE4 deacetylase isolated from a marine environment.
PLoS ONE, 12, 2017
5LGC
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BU of 5lgc by Molmil
T48 deacetylase with substrate
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ArCE4A
著者Rothweiler, U.
登録日2016-07-06
公開日2017-08-02
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.09 Å)
主引用文献Structure and function of a CE4 deacetylase isolated from a marine environment.
PLoS ONE, 12, 2017
5LW3
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Azotobacter vinelandii Mannuronan C-5 epimerase AlgE6 A-module
分子名称: 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CALCIUM ION, CHLORIDE ION, ...
著者Rothweiler, U.
登録日2016-09-15
公開日2017-10-25
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.19 Å)
主引用文献Azotobacter vinelandii Mannuronan C-5 epimerase AlgE6 A-module
To Be Published
5A3X
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DYRK1A in complex with hydroxy benzothiazole fragment
分子名称: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-oxidanyl-1,3-benzothiazol-2-yl)ethanamide
著者Rothweiler, U.
登録日2015-06-03
公開日2016-06-29
最終更新日2019-02-06
実験手法X-RAY DIFFRACTION (2.26 Å)
主引用文献Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
5A4E
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DYRK1A in complex with methoxy benzothiazole fragment
分子名称: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-methoxy-1,3-benzothiazol-2-yl)ethanamide
著者Rothweiler, U.
登録日2015-06-08
公開日2016-06-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
5A4Q
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DYRK1A IN COMPLEX WITH CHLORO BENZOTHIAZOLE FRAGMENT
分子名称: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(5-CHLORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE
著者Rothweiler, U.
登録日2015-06-11
公開日2016-06-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.37 Å)
主引用文献Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
5A54
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DYRK1A IN COMPLEX WITH NITRO BENZOTHIAZOLE FRAGMENT
分子名称: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION-REGULATED KINASE 1A, N-(6-nitro-1,3-benzothiazol-2-yl)ethanamide
著者Rothweiler, U.
登録日2015-06-16
公開日2016-06-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.63 Å)
主引用文献Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
5A4L
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DYRK1A IN COMPLEX WITH FLUORO BENZOTHIAZOLE FRAGMENT
分子名称: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, N-(5-FLUORANYL-1,3-BENZOTHIAZOL-2-YL)ETHANAMIDE
著者Rothweiler, U.
登録日2015-06-10
公開日2016-06-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
5A4T
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DYRK1A IN COMPLEX WITH NITRILE BENZOTHIAZOLE FRAGMENT
分子名称: DUAL SPECIFICITY TYROSINE-PHOSPHORYLATION- REGULATED KINASE 1A, N-(6-CYANO-3H-1,3-BENZOTHIAZOL-2-YLIDENE)ETHANAMIDE
著者Rothweiler, U.
登録日2015-06-15
公開日2016-06-29
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Probing the ATP-Binding Pocket of Protein Kinase Dyrk1A with Benzothiazole Fragment Molecules
J.Med.Chem., 59, 2016
6EIV
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DYRK1A in complex with JWD-065
分子名称: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
著者Rothweiler, U.
登録日2017-09-19
公開日2018-08-29
最終更新日2018-09-26
実験手法X-RAY DIFFRACTION (2.68 Å)
主引用文献Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
6EIR
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DYRK1A in complex with XMD15-27-2
分子名称: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
著者Rothweiler, U.
登録日2017-09-19
公開日2018-08-29
最終更新日2021-07-07
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
6EIQ
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DYRK1A in complex with XMD14-124
分子名称: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, [4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone
著者Rothweiler, U.
登録日2017-09-19
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
6EIS
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DYRK1A in complex with JWC-055
分子名称: 1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Rothweiler, U.
登録日2017-09-19
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.36 Å)
主引用文献Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
6EIP
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DYRK1A in complex with XMD8-62e
分子名称: 4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Rothweiler, U.
登録日2017-09-19
公開日2018-08-29
最終更新日2018-09-26
実験手法X-RAY DIFFRACTION (2.56 Å)
主引用文献Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
6EJ4
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DYRK1A in complex with XMD7-112
分子名称: 3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Rothweiler, U.
登録日2017-09-20
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.88 Å)
主引用文献Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
6EIL
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DYRK1A in complex with XMD8-49
分子名称: DYRK1A, [3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
著者Rothweiler, U.
登録日2017-09-19
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.465 Å)
主引用文献Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
6EIF
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DYRK1A in complex with XMD7-117
分子名称: 4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A
著者Rothweiler, U.
登録日2017-09-19
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
6EIJ
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DYRK1A in complex with HG-8-60-1
分子名称: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
著者Rothweiler, U.
登録日2017-09-19
公開日2018-08-29
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.42 Å)
主引用文献Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
7D8O
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Crystal structure of E. coli ToxIN type III toxin-antitoxin complex
分子名称: Antitoxin RNA, Type III toxin-antitoxin system ToxN/AbiQ family toxin
著者Manikandan, P, Rothweiler, U, Singh, M.
登録日2020-10-08
公開日2022-01-05
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.097 Å)
主引用文献Identification, functional characterization, assembly and structure of ToxIN type III toxin-antitoxin complex from E. coli.
Nucleic Acids Res., 50, 2022
6HIT
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BU of 6hit by Molmil
The crystal structure of haemoglobin from Atlantic cod
分子名称: Hemoglobin alpha 2 chain, Hemoglobin beta 4 chain, PROTOPORPHYRIN IX CONTAINING FE
著者Helland, R, Bjorkeng, E.K, Rothweiler, U, Sydnes, M.O, Pampanin, D.M.
登録日2018-08-30
公開日2019-08-21
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献The crystal structure of haemoglobin from Atlantic cod.
Acta Crystallogr.,Sect.F, 75, 2019
4NCT
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Human DYRK1A in complex with PKC412
分子名称: Dual specificity tyrosine-phosphorylation-regulated kinase 1A, PKC412
著者Alexeeva, M.O, Rothweiler, U.
登録日2013-10-25
公開日2015-04-01
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (2.597 Å)
主引用文献The structure of a dual-specificity tyrosine phosphorylation-regulated kinase 1A-PKC412 complex reveals disulfide-bridge formation with the anomalous catalytic loop HRD(HCD) cysteine.
Acta Crystallogr.,Sect.D, 71, 2015

 

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