8AO3
 
 | | Specific covalent inhibitor of ERK2 | | Descriptor: | 2-chloranyl-~{N}-(1~{H}-indazol-5-ylmethyl)ethanamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.778 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOJ
 | | Specific covalent inhibitor of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(2~{S})-2-(5-methyl-3-pyridin-4-yl-1~{H}-pyrazol-4-yl)pyrrolidin-1-yl]propan-1-one, DIMETHYL SULFOXIDE, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AO9
 | | Specific covalent inhibitor(10) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 1-(6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-5-yl)propan-1-one, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.624 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOC
 | | Specific covalent inhibitor of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOG
 | | Non-specific covalent inhibitor(17) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.603 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOA
 | | Covalent and non-covalent inhibitor of ERK2 (two sites) | | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Mitogen-activated protein kinase 1, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOI
 | | Specific covalent inhibitor(19) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 1-(2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl)propan-1-one, Mitogen-activated protein kinase 1, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.602 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOH
 | | Specific covalent inhibitor(18) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AO2
 | | Specific covalent inhibitor (3) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.796 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOD
 | | Specific covalent inhibitor(14) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-oxidanyl-2~{H}-quinoxalin-1-yl)propan-1-one, 4-prop-2-enoyl-1,3-dihydroquinoxalin-2-one, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AO7
 | | Specific covalent inhibitor (8) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2022-10-05 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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8AOE
 | | Specific covalent inhibitor(15) of ERK2 | | Descriptor: | 1,2-ETHANEDIOL, Mitogen-activated protein kinase 1, SULFATE ION, ... | | Authors: | Cleasby, A. | | Deposit date: | 2022-08-08 | | Release date: | 2022-09-28 | | Last modified: | 2023-05-24 | | Method: | X-RAY DIFFRACTION (1.687 Å) | | Cite: | X-ray Screening of an Electrophilic Fragment Library and Application toward the Development of a Novel ERK 1/2 Covalent Inhibitor.
J.Med.Chem., 65, 2022
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6OPI
 | | phosphorylated ERK2 with SCH-CPD336 | | Descriptor: | (3R)-N-[3-(2-cyclopropylpyridin-4-yl)-1H-indazol-5-yl]-3-(methoxymethyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]-3,6-dihydropyridin-1(2H)-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1 | | Authors: | Vigers, G.P, Smith, D. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6OBH
 | | Structure of HIV-1 CA 1/2-hexamer | | Descriptor: | CA, SODIUM ION | | Authors: | Summers, B.J, Xiong, Y. | | Deposit date: | 2019-03-20 | | Release date: | 2019-08-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Modular HIV-1 Capsid Assemblies Reveal Diverse Host-Capsid Recognition Mechanisms.
Cell Host Microbe, 26, 2019
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6OPH
 | | phosphorylated ERK2 with GDC-0994 | | Descriptor: | 1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one, Mitogen-activated protein kinase 1 | | Authors: | Vigers, G.P, Smith, D. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6OT6
 | | Rat ERK2 D319N | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Taylor, C.A, Goldsmith, E.J, Cobb, M.H. | | Deposit date: | 2019-05-02 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Functional divergence caused by mutations in an energetic hotspot in ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6OPG
 | | phosphorylated ERK2 with AMP-PNP | | Descriptor: | MAGNESIUM ION, Mitogen-activated protein kinase 1, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Vigers, G.P, Smith, D. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6OMT
 | | HIV-1 capsid hexamer R18D mutant | | Descriptor: | Capsid protein | | Authors: | Huang, P, Summers, B.J, Xiong, Y. | | Deposit date: | 2019-04-19 | | Release date: | 2019-08-21 | | Last modified: | 2019-11-27 | | Method: | X-RAY DIFFRACTION (2.052 Å) | | Cite: | FEZ1 Is Recruited to a Conserved Cofactor Site on Capsid to Promote HIV-1 Trafficking.
Cell Rep, 28, 2019
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6OPK
 | | Phosphorylated ERK2 with Vertex-11e | | Descriptor: | 4-{2-[(2-chloro-4-fluorophenyl)amino]-5-methylpyrimidin-4-yl}-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide, Mitogen-activated protein kinase 1 | | Authors: | Vigers, G.P, Rudolph, J. | | Deposit date: | 2019-04-25 | | Release date: | 2019-07-31 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Activation loop dynamics are controlled by conformation-selective inhibitors of ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6OTS
 | | Rat ERK2 E320K | | Descriptor: | Mitogen-activated protein kinase 1 | | Authors: | Taylor, C.A, Cormier, K.W, Juang, Y.-C, Goldsmith, E.J, Cobb, M.H. | | Deposit date: | 2019-05-03 | | Release date: | 2019-07-10 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Functional divergence caused by mutations in an energetic hotspot in ERK2.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6PP9
 | | Crystal structure of BRAF:MEK1 complex | | Descriptor: | 5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide, CHLORIDE ION, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Li, K, Gonzalez Del-Pino, G, Park, E, Eck, M.J. | | Deposit date: | 2019-07-05 | | Release date: | 2019-10-09 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Architecture of autoinhibited and active BRAF-MEK1-14-3-3 complexes.
Nature, 575, 2019
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6Q0K
 | | Structure of a MAPK pathway complex | | Descriptor: | 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf | | Authors: | Park, E, Rawson, S, Jeon, H, Eck, M.J. | | Deposit date: | 2019-08-01 | | Release date: | 2019-10-09 | | Last modified: | 2020-04-22 | | Method: | ELECTRON MICROSCOPY (6.8 Å) | | Cite: | Architecture of autoinhibited and active BRAF-MEK1-14-3-3 complexes.
Nature, 575, 2019
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6Q7K
 | | ERK2 mini-fragment binding | | Descriptor: | 1H-imidazol-2-amine, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-13 | | Release date: | 2019-03-27 | | Last modified: | 2019-05-22 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QA3
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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6QA1
 | | ERK2 mini-fragment binding | | Descriptor: | Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine | | Authors: | O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H. | | Deposit date: | 2018-12-18 | | Release date: | 2019-06-26 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
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