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6G9M
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BU of 6g9m by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide, Mitogen-activated protein kinase 1, SULFATE ION
Authors:O'Reilly, M.
Deposit date:2018-04-11
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G8X
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BU of 6g8x by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 4-chloranyl-1~{H}-indazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.76 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G97
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BU of 6g97 by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-Based Discovery of a Potent, Orally Bioavailable Inhibitor That Modulates the Phosphorylation and Catalytic Activity of ERK1/2.
J. Med. Chem., 61, 2018
6G9H
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BU of 6g9h by Molmil
Fragment-based discovery of a highly potent, orally bioavailable inhibitor which modulates the phosphorylation and catalytic activity of ERK1/2
Descriptor: 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
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.73 Å)
Cite: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
Descriptor: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one, Mitogen-activated protein kinase 1, SULFATE ION
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.67 Å)
Cite: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
Descriptor: 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
Authors:O'Reilly, M.
Deposit date:2018-04-10
Release date:2018-05-30
Last modified:2018-06-27
Method:X-RAY DIFFRACTION (1.98 Å)
Cite: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
Descriptor: Methylosome protein 50, Protein arginine N-methyltransferase 5, Riok1 PBM peptide, ...
Authors:McMIllan, B.J, Raymond, D.D.
Deposit date:2019-11-19
Release date:2020-08-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.11 Å)
Cite: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
Descriptor: ACETYL GROUP, Methylosome protein 50, PBM peptide, ...
Authors:McMillan, B.J, Raymond, D.D.
Deposit date:2019-11-19
Release date:2020-08-26
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.86 Å)
Cite: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
Descriptor: 2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide, Glutathione S-transferase omega-1, L(+)-TARTARIC ACID, ...
Authors:Oakley, A.J.
Deposit date:2019-07-02
Release date:2019-07-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2.1 Å)
Cite: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
Descriptor: 2-chloro-N-{4-chloro-3-[(morpholin-4-yl)sulfonyl]phenyl}acetamide, Glutathione S-transferase omega-1, L(+)-TARTARIC ACID, ...
Authors:Oakley, A.J.
Deposit date:2019-07-02
Release date:2019-07-24
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Development of Benzenesulfonamide Derivatives as Potent Glutathione Transferase Omega-1 Inhibitors.
J.Med.Chem., 63, 2020
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
Descriptor: 1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid, Transcriptional enhancer factor TEF-5
Authors:Musil, D, Sousa, C.M.
Deposit date:2022-04-11
Release date:2022-07-13
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.095 Å)
Cite:Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106 .
J.Med.Chem., 65, 2022
3TKU
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BU of 3tku by Molmil
MRCK beta in complex with fasudil
Descriptor: 1,2-ETHANEDIOL, 5-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINE, Serine/threonine-protein kinase MRCK beta
Authors:Heikkila, T.J, Turnbull, A, Wheatley, E, Schroder, E, Crighton, D, Olson, M.F.
Deposit date:2011-08-29
Release date:2011-10-05
Last modified:2023-09-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Co-crystal structures of inhibitors with MRCK, a key regulator of tumor cell invasion
Plos One, 6, 2011
1NIG
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BU of 1nig by Molmil
2.0 A Structure of Protein of Unknown Function from Thermoplasma acidophilum
Descriptor: hypothetical protein TA1238
Authors:Sanishvili, R, Edwards, A, Christendat, D, Midwest Center for Structural Genomics (MCSG)
Deposit date:2002-12-23
Release date:2003-07-15
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2 Å)
Cite: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
Descriptor: MTH1895
Authors:Ye, H, Steegborn, C, Wu, H, Northeast Structural Genomics Consortium (NESG)
Deposit date:2003-06-09
Release date:2003-08-12
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (3.15 Å)
Cite:Crystal structure of the putative adapter protein MTH1859.
J.Struct.Biol., 148, 2004
1YGJ
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BU of 1ygj by Molmil
Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives
Descriptor: (2R)-2-({6-[BENZYL(METHYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)BUTAN-1-OL, Pyridoxal kinase
Authors: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.
Deposit date:2005-01-05
Release date:2005-07-05
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives
J.Biol.Chem., 280, 2005
1YHJ
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BU of 1yhj by Molmil
Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives
Descriptor: (2R)-2-{[6-(BENZYLOXY)-9-ISOPROPYL-9H-PURIN-2-YL]AMINO}BUTAN-1-OL, Pyridoxal Kinase
Authors: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.
Deposit date:2005-01-09
Release date:2005-07-05
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite: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
Descriptor: Pyridoxal kinase, R-ROSCOVITINE
Authors: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.
Deposit date:2005-01-05
Release date:2005-07-05
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives
J.Biol.Chem., 280, 2005

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