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6G9H
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Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
分子名称: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-~{tert}-butyl-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-methyl-ethanamide
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G93
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BU of 6g93 by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
分子名称: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9J
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BU of 6g9j by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
分子名称: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M.
登録日2018-04-10
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6GJD
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BU of 6gjd by Molmil
Erk2 signalling protein
分子名称: DIMETHYL SULFOXIDE, GLYCEROL, Mitogen-activated protein kinase 1, ...
著者O'Reilly, M.
登録日2018-05-16
公開日2019-01-02
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Quantitation of ERK1/2 inhibitor cellular target occupancies with a reversible slow off-rate probe.
Chem Sci, 9, 2018
7WGE
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BU of 7wge by Molmil
Human NLRP1 complexed with thioredoxin
分子名称: MAGNESIUM ION, NACHT, LRR and PYD domains-containing protein 1, ...
著者Zhang, Z, Ohto, U, Shimizu, T.
登録日2021-12-28
公開日2023-07-05
最終更新日2023-10-18
実験手法ELECTRON MICROSCOPY (3.4 Å)
主引用文献Structural basis for thioredoxin-mediated suppression of NLRP1 inflammasome.
Nature, 622, 2023
6X6C
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BU of 6x6c by Molmil
Cryo-EM structure of NLRP1-DPP9-VbP complex
分子名称: Dipeptidyl peptidase 9, NACHT, LRR and PYD domains-containing protein 1, ...
著者Hollingsworth, L.R, Sharif, H, Griswold, A.R, Fontana, P, Mintseris, J, Dagbay, K.B, Paulo, J.A, Gygi, S.P, Bachovchin, D.A, Wu, H.
登録日2020-05-27
公開日2021-03-10
最終更新日2021-05-12
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献DPP9 sequesters the C terminus of NLRP1 to repress inflammasome activation.
Nature, 592, 2021
6X6A
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BU of 6x6a by Molmil
Cryo-EM structure of NLRP1-DPP9 complex
分子名称: Dipeptidyl peptidase 9, NACHT, LRR and PYD domains-containing protein 1
著者Hollingsworth, L.R, Sharif, H, Griswold, A.R, Fontana, P, Mintseris, J, Dagbay, K.B, Paulo, J.A, Gygi, S.P, Bachovchin, D.A, Wu, H.
登録日2020-05-27
公開日2021-03-10
最終更新日2024-03-06
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献DPP9 sequesters the C terminus of NLRP1 to repress inflammasome activation.
Nature, 592, 2021
1KWP
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BU of 1kwp by Molmil
Crystal Structure of MAPKAP2
分子名称: MAP Kinase Activated Protein Kinase 2, MERCURY (II) ION
著者Meng, W, Swenson, L.L, Fitzgibbon, M.J, Hayakawa, K, ter Haar, E, Behrens, A.E, Fulghum, J.R, Lippke, J.A.
登録日2002-01-30
公開日2002-09-18
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Structure of Mitogen-activated Protein Kinase-activated Protein (MAPKAP) Kinase 2 Suggests a Bifunctional Switch That Couples Kinase Activation with Nuclear Export
J.Biol.Chem., 277, 2002
6UNA
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BU of 6una by Molmil
Crystal structure of inactive p38gamma
分子名称: GLYCEROL, Mitogen-activated protein kinase 12, SULFATE ION
著者Aoto, P.C, Stanfield, R.L, Wilson, I.A, Dyson, H.J, Wright, P.E.
登録日2019-10-11
公開日2019-12-18
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.554 Å)
主引用文献A Dynamic Switch in Inactive p38 gamma Leads to an Excited State on the Pathway to an Active Kinase.
Biochemistry, 58, 2019
7ORF
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BU of 7orf by Molmil
Crystal structure of JNK3 in complex with FMU-001-367 (compound 1)
分子名称: 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Mitogen-activated protein kinase 10, ...
著者Chaikuad, A, Koch, P, Laufer, S, Knapp, S, Structural Genomics Consortium (SGC)
登録日2021-06-05
公開日2021-07-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Controlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Angew.Chem.Int.Ed.Engl., 60, 2021
7ORE
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BU of 7ore by Molmil
Crystal structure of JNK3 in complex with light-activated covalent inhibitor MR-II-249 with both non-covalent and covalent binding modes (compound 4)
分子名称: 1,2-ETHANEDIOL, 4-(dimethylamino)-N-[(5Z)-9-[[4-[5-(4-fluorophenyl)-3-methyl-2-methylsulfanyl-imidazol-4-yl]pyridin-2-yl]amino]-11,12-dihydrobenzo[c][1,2]benzodiazocin-2-yl]butanamide, Mitogen-activated protein kinase 10
著者Chaikuad, A, Reynders, M, Trauner, D, Knapp, S, Structural Genomics Consortium (SGC)
登録日2021-06-05
公開日2021-07-21
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Controlling the Covalent Reactivity of a Kinase Inhibitor with Light.
Angew.Chem.Int.Ed.Engl., 60, 2021
3A2C
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BU of 3a2c by Molmil
Crystal structure of a pyrazolopyrimidine inhibitor complex bound to MAPKAP Kinase-2 (MK2)
分子名称: MAP kinase-activated protein kinase 2, N~7~-(4-ethoxyphenyl)-6-methyl-N~5~-[(3S)-piperidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine, SULFATE ION
著者Fujino, A, Takimoto-Kamimura, M.
登録日2009-05-12
公開日2010-05-12
最終更新日2023-11-01
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Structural analysis of an MK2-inhibitor complex: insight into the regulation of the secondary structure of the Gly-rich loop by TEI-I01800
Acta Crystallogr.,Sect.D, 66, 2010
1NY3
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BU of 1ny3 by Molmil
Crystal structure of ADP bound to MAP KAP kinase 2
分子名称: ADENOSINE-5'-DIPHOSPHATE, MAP kinase-activated protein kinase 2
著者Underwood, K.W, Parris, K.D, Federico, E, Mosyak, L, Shane, T, Taylor, M, Svenson, K, Liu, Y, Hsiao, C.L, Wolfrom, S, Maguire, M, Malakian, K, Telliez, J.B, Lin, L.L, Kriz, R.W, Seehra, J, Somers, W.S, Stahl, M.L.
登録日2003-02-11
公開日2003-10-14
最終更新日2023-08-16
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Catalytically active MAP KAP kinase 2 structures in complex with staurosporine and ADP reveal differences with the autoinhibited enzyme
Structure, 11, 2003
1NXK
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BU of 1nxk by Molmil
Crystal structure of staurosporine bound to MAP KAP kinase 2
分子名称: MAP kinase-activated protein kinase 2, STAUROSPORINE, SULFATE ION
著者Underwood, K.W, Parris, K.D, Federico, E, Mosyak, L, Czerwinski, R.M, Shane, T, Taylor, M, Svenson, K, Liu, Y, Hsiao, C.L, Wolfrom, S, Malakian, K, Telliez, J.B, Lin, L.L, Kriz, R.W, Seehra, J, Somers, W.S, Stahl, M.L.
登録日2003-02-10
公開日2003-10-14
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Catalytically active MAP KAP kinase 2 structures in complex with staurosporine and ADP reveal differences with the autoinhibited enzyme
Structure, 11, 2003
8XU4
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BU of 8xu4 by Molmil
The Crystal Structure of MAPK2 from Biortus.
分子名称: MALONIC ACID, MAP kinase-activated protein kinase 2
著者Wang, F, Cheng, W, Yuan, Z, Qi, J, Shen, Z.
登録日2024-01-12
公開日2024-01-24
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献The Crystal Structure of MAPK2 from Biortus.
To Be Published
8XX1
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BU of 8xx1 by Molmil
The Crystal Structure of MAPKAP kinase 2 domain from Biortus
分子名称: MAP kinase-activated protein kinase 2
著者Wang, F, Cheng, W, Lv, Z, Ju, C, Ni, C.
登録日2024-01-17
公開日2024-03-06
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献The Crystal Structure of MAPKAP kinase 2 domain from Biortus
To Be Published
2ONL
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BU of 2onl by Molmil
Crystal Structure of the p38a-MAPKAP kinase 2 Heterodimer
分子名称: MAP kinase-activated protein kinase 2, Mitogen-activated protein kinase 14
著者Ter Haar, E.
登録日2007-01-24
公開日2007-02-06
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (4 Å)
主引用文献Crystal structure of the P38alpha-MAPKAP kinase 2 heterodimer.
J.Biol.Chem., 282, 2007
2JBO
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BU of 2jbo by Molmil
Protein kinase MK2 in complex with an inhibitor (crystal form-1, soaking)
分子名称: 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP KINASE-ACTIVATED PROTEIN KINASE 2, PHOSPHATE ION
著者Hillig, R.C, Eberspaecher, U, Monteclaro, F, Huber, M, Nguyen, D, Mengel, A, Muller-Tiemann, B, Egner, U.
登録日2006-12-09
公開日2007-03-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Structural Basis for a High Affinity Inhibitor Bound to Protein Kinase Mk2.
J.Mol.Biol., 369, 2007
2JBP
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BU of 2jbp by Molmil
Protein kinase MK2 in complex with an inhibitor (crystal form-2, co- crystallization)
分子名称: 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP KINASE-ACTIVATED PROTEIN KINASE 2
著者Hillig, R.C, Eberspaecher, U, Monteclaro, F, Huber, M, Nguyen, D, Mengel, A, Muller-Tiemann, B, Egner, U.
登録日2006-12-09
公開日2007-03-20
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3.31 Å)
主引用文献Structural basis for a high affinity inhibitor bound to protein kinase MK2.
J. Mol. Biol., 369, 2007
7NRB
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BU of 7nrb by Molmil
Re-refinement of MK3-inhibitor complex
分子名称: 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 3
著者Croll, T.I, Read, R.J.
登録日2021-03-03
公開日2022-01-12
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Adaptive Cartesian and torsional restraints for interactive model rebuilding.
Acta Crystallogr D Struct Biol, 77, 2021
7NRY
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BU of 7nry by Molmil
Re-refinement of MAPKAP kinase-2/inhibitor complex 3fyj
分子名称: (10R)-10-methyl-3-(6-methylpyridin-3-yl)-9,10,11,12-tetrahydro-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one, CHLORIDE ION, MALONIC ACID, ...
著者Croll, T.I, Read, R.J.
登録日2021-03-04
公開日2022-02-09
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (3.8 Å)
主引用文献Adaptive Cartesian and torsional restraints for interactive model rebuilding.
Acta Crystallogr D Struct Biol, 77, 2021
6HWU
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BU of 6hwu by Molmil
Crystal structure of p38alpha in complex with a photoswitchable 2-Azothiazol-based Inhibitor (compound 2)
分子名称: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-[(~{E})-phenyldiazenyl]-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
著者Mueller, M.P, Rauh, D.
登録日2018-10-15
公開日2019-04-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
6HWT
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BU of 6hwt by Molmil
Crystal structure of p38alpha in complex with a reduced photoswitchable 2-Azothiazol-based Inhibitor (compound 31)
分子名称: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-(2-phenylhydrazinyl)-1,3-thiazol-5-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
著者Mueller, M.P, Rauh, D.
登録日2018-10-15
公開日2019-04-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
6HWV
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BU of 6hwv by Molmil
Crystal structure of p38alpha in complex with a photoswitchable 2-Azoimidazol-based Inhibitor (compound 3)
分子名称: 3-(2,5-dimethoxyphenyl)-~{N}-[4-[5-(4-fluorophenyl)-2-[(~{E})-(4-fluorophenyl)diazenyl]-3-methyl-imidazol-4-yl]pyridin-2-yl]propanamide, Mitogen-activated protein kinase 14, octyl beta-D-glucopyranoside
著者Mueller, M.P, Rauh, D.
登録日2018-10-15
公開日2019-04-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献2-Azo-, 2-diazocine-thiazols and 2-azo-imidazoles as photoswitchable kinase inhibitors: limitations and pitfalls of the photoswitchable inhibitor approach.
Photochem. Photobiol. Sci., 18, 2019
3WI6
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BU of 3wi6 by Molmil
Crystal structure of MAPKAP Kinase-2 (MK2) in complex with non-selective inhibitor
分子名称: MAP kinase-activated protein kinase 2, N-[(3S)-piperidin-3-yl]-7,8-dihydro-6H-pyrazolo[1,5-a]pyrrolo[3,2-e]pyrimidin-5-amine
著者Fujino, A, Fukushima, K, Kubota, T, Matsumoto, Y, Takimoto-Kamimura, M.
登録日2013-09-06
公開日2013-12-18
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.99 Å)
主引用文献Structure of the beta-form of human MK2 in complex with the non-selective kinase inhibitor TEI-L03090
Acta Crystallogr.,Sect.F, 69, 2013

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