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6G9K
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BU of 6g9k 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~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M.
登録日2018-04-11
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.94 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
6GE0
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BU of 6ge0 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-(3-methoxyphenyl)ethyl]ethanamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
著者O'Reilly, M.
登録日2018-04-25
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.82 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
6G92
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BU of 6g92 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: Mitogen-activated protein kinase 1, SULFATE ION, ~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine
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 (1.99 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
6G9A
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BU of 6g9a 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-(2-morpholin-4-ylethyl)-3~{H}-isoindol-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 (1.91 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
6GDQ
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BU of 6gdq 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: 4-[5-chloranyl-2-(propan-2-ylamino)pyridin-4-yl]-~{N}-[(1~{S})-1-(3-chlorophenyl)-2-oxidanyl-ethyl]-1~{H}-pyrrole-2-carboxamide, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ...
著者O'Reilly, M.
登録日2018-04-24
公開日2018-05-30
最終更新日2018-06-27
実験手法X-RAY DIFFRACTION (1.86 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
6V0N
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BU of 6v0n by Molmil
PRMT5 bound to PBM peptide from Riok1
分子名称: Methylosome protein 50, Protein arginine N-methyltransferase 5, Riok1 PBM peptide, ...
著者McMIllan, B.J, Raymond, D.D.
登録日2019-11-19
公開日2020-08-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Molecular basis for substrate recruitment to the PRMT5 methylosome.
Mol.Cell, 81, 2021
6V0O
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BU of 6v0o by Molmil
PRMT5 bound to the PBM peptide from pICln
分子名称: ACETYL GROUP, Methylosome protein 50, PBM peptide, ...
著者McMillan, B.J, Raymond, D.D.
登録日2019-11-19
公開日2020-08-26
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.86 Å)
主引用文献Molecular basis for substrate recruitment to the PRMT5 methylosome.
Mol.Cell, 81, 2021
6PNN
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BU of 6pnn by Molmil
Human GSTO1-1 complexed with 2-chloro-N-(4-chloro-3-(N-(2-methoxyethyl)-N-methylsulfamoyl)phenyl)acetamide
分子名称: 2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide, Glutathione S-transferase omega-1, L(+)-TARTARIC ACID, ...
著者Oakley, A.J.
登録日2019-07-02
公開日2019-07-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Development of Benzenesulfonamide Derivatives as Potent Glutathione Transferase Omega-1 Inhibitors.
J.Med.Chem., 63, 2020
6PNM
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BU of 6pnm by Molmil
Human GSTO1-1 complexed with 2-chloro-N-(4-chloro-3-(morpholinosulfonyl)phenyl)acetamide
分子名称: 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide, Glutathione S-transferase omega-1, L(+)-TARTARIC ACID, ...
著者Oakley, A.J.
登録日2019-07-02
公開日2019-07-24
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Development of Benzenesulfonamide Derivatives as Potent Glutathione Transferase Omega-1 Inhibitors.
J.Med.Chem., 63, 2020
5V3Q
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BU of 5v3q by Molmil
Human GSTO1-1 complexed with ML175
分子名称: Glutathione S-transferase omega-1, N-{3-[(2-chloro-acetyl)-(4-nitro-phenyl)-amino]-propyl}-2,2,2-trifluoro-acetamide, SULFATE ION
著者Oakley, A.J.
登録日2017-03-07
公開日2017-12-20
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献GSTO1-1 plays a pro-inflammatory role in models of inflammation, colitis and obesity.
Sci Rep, 7, 2017
3TKU
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BU of 3tku by Molmil
MRCK beta in complex with fasudil
分子名称: 1,2-ETHANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, Serine/threonine-protein kinase MRCK beta
著者Heikkila, T.J, Turnbull, A, Wheatley, E, Schroder, E, Crighton, D, Olson, M.F.
登録日2011-08-29
公開日2011-10-05
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Co-crystal structures of inhibitors with MRCK, a key regulator of tumor cell invasion
Plos One, 6, 2011
7ZJQ
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BU of 7zjq by Molmil
Human TEAD3 in complex with 1-Cyclopentyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylic acid
分子名称: 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid, Transcriptional enhancer factor TEF-5
著者Musil, D, Sousa, C.M.
登録日2022-04-11
公開日2022-07-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.095 Å)
主引用文献Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106 .
J.Med.Chem., 65, 2022
1NIG
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BU of 1nig by Molmil
2.0 A Structure of Protein of Unknown Function from Thermoplasma acidophilum
分子名称: hypothetical protein TA1238
著者Sanishvili, R, Edwards, A, Christendat, D, Midwest Center for Structural Genomics (MCSG)
登録日2002-12-23
公開日2003-07-15
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal structure of the hypothetical protein TA1238 from Thermoplasma acidophilum: a new type of helical super-bundle.
J.STRUCT.FUNCT.GENOM., 5, 2004
1PM3
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BU of 1pm3 by Molmil
MTH1859
分子名称: MTH1895
著者Ye, H, Steegborn, C, Wu, H, Northeast Structural Genomics Consortium (NESG)
登録日2003-06-09
公開日2003-08-12
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (3.15 Å)
主引用文献Crystal structure of the putative adapter protein MTH1859.
J.Struct.Biol., 148, 2004
1YHJ
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BU of 1yhj by Molmil
Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives
分子名称: (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL, Pyridoxal Kinase
著者Tang, L, Li, M.-H, Cao, P, Wang, F, Chang, W.-R, Bach, S, Reinhardt, J, Ferandin, Y, Koken, M, Galons, H, Wan, Y, Gray, N, Meijer, L, Jiang, T, Liang, D.-C.
登録日2005-01-09
公開日2005-07-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives.
J.Biol.Chem., 280, 2005
1YGJ
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BU of 1ygj by Molmil
Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives
分子名称: (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL, Pyridoxal kinase
著者Tang, L, Li, M.-H, Cao, P, Wang, F, Chang, W.-R, Bach, S, Reinhardt, J, Ferandin, Y, Koken, M, Galons, H, Wan, Y, Gray, N, Meijer, L, Jiang, T, Liang, D.-C.
登録日2005-01-05
公開日2005-07-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives
J.Biol.Chem., 280, 2005
1YGK
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BU of 1ygk by Molmil
Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives
分子名称: Pyridoxal kinase, R-ROSCOVITINE
著者Tang, L, Li, M.-H, Cao, P, Wang, F, Chang, W.-R, Bach, S, Reinhardt, J, Ferandin, Y, Koken, M, Galons, H, Wan, Y, Gray, N, Meijer, L, Jiang, T, Liang, D.-C.
登録日2005-01-05
公開日2005-07-05
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives
J.Biol.Chem., 280, 2005

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