4ZZM
| Human ERK2 in complex with an irreversible inhibitor | Descriptor: | 7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | Deposit date: | 2015-04-10 | Release date: | 2015-05-27 | Last modified: | 2015-08-26 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2. J.Med.Chem., 58, 2015
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4ZZN
| Human ERK2 in complex with an inhibitor | Descriptor: | 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | Deposit date: | 2015-04-10 | Release date: | 2015-05-27 | Last modified: | 2015-08-26 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2. J.Med.Chem., 58, 2015
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4ZZO
| Human ERK2 in complex with an irreversible inhibitor | Descriptor: | MITOGEN-ACTIVATED PROTEIN KINASE 1, N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide, SULFATE ION | Authors: | Ward, R.A, Colclough, N, Challinor, M, Debreczeni, J.E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, James, M, Jones, C.D, Jones, C.R, Renshaw, J, Roberts, K, Snow, L, Tonge, M, Yeung, K. | Deposit date: | 2015-04-10 | Release date: | 2015-05-27 | Last modified: | 2015-08-26 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2. J.Med.Chem., 58, 2015
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5NHF
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2017-05-10 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHJ
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHP
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-1-methyl-2-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-22 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHL
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | (6~{R})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHH
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 5-(2-methoxyethyl)-2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHO
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | (6~{S})-5-(2-methoxyethyl)-6-methyl-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-22 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NHV
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3,4-dihydro-2~{H}-pyrrolo[1,2-a]pyrazin-1-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-22 | Release date: | 2017-04-19 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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5NGU
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 2-[2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-20 | Release date: | 2017-04-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.74 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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8RQU
| Structure of TEM1 beta-lactamase variant 70.a | Descriptor: | Beta-lactamase TEM-1, MAGNESIUM ION | Authors: | Napier, E, Fram, B.F, Gauthier, N.P, Sander, C, Khan, A.R. | Deposit date: | 2024-01-19 | Release date: | 2024-02-14 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Simultaneous enhancement of multiple functional properties using evolution-informed protein design. Nat Commun, 15, 2024
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8GII
| TEM-1 Beta Lactamase Variant 80.a | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, TEM-1 Variant 80.a | Authors: | Fram, B.F, Gauthier, N.P, Khan, A.R, Sander, C. | Deposit date: | 2023-03-14 | Release date: | 2024-04-17 | Last modified: | 2024-07-17 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Simultaneous enhancement of multiple functional properties using evolution-informed protein design. Nat Commun, 15, 2024
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8GIJ
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5K78
| Dbr1 in complex with 16-mer branched RNA | Descriptor: | FE (II) ION, RNA lariat debranching enzyme, putative, ... | Authors: | Clark, N.E, Taylor, A.B, Hart, P.J. | Deposit date: | 2016-05-25 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | The RNA lariat debranching enzyme Dbr1: metal dependence and branched RNA co-crystal structures Proc.Natl.Acad.Sci.USA, 2016
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5K71
| apo Dbr1 | Descriptor: | RNA lariat debranching enzyme, putative, SULFATE ION | Authors: | Clark, N.E, Taylor, A.B, Hart, P.J. | Deposit date: | 2016-05-25 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.57 Å) | Cite: | The RNA lariat debranching enzyme Dbr1: metal dependence and branched RNA co-crystal structures Proc.Natl.Acad.Sci.USA, 2016
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5K73
| as-isolated Dbr1 with Fe(II) and Zn(II) | Descriptor: | FE (II) ION, HYDROXIDE ION, RNA lariat debranching enzyme, ... | Authors: | Clark, N.E, Taylor, A.B, Hart, P.J. | Deposit date: | 2016-05-25 | Release date: | 2016-12-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | The RNA lariat debranching enzyme Dbr1: metal dependence and branched RNA co-crystal structures Proc.Natl.Acad.Sci.USA, 2016
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4F65
| Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 8 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ... | Authors: | Norman, R.A, Breed, J, Ogg, D. | Deposit date: | 2012-05-14 | Release date: | 2012-06-06 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase. J.Med.Chem., 55, 2012
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4F63
| Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 1 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1 | Authors: | Norman, R.A, Breed, J, Ogg, D. | Deposit date: | 2012-05-14 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase. J.Med.Chem., 55, 2012
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4F64
| Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 6 | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ... | Authors: | Norman, R.A, Breed, J, Ogg, D. | Deposit date: | 2012-05-14 | Release date: | 2012-06-06 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase. J.Med.Chem., 55, 2012
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6SLG
| HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364. | Descriptor: | (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, 1,2-ETHANEDIOL, ERK-tide, ... | Authors: | Breed, J, Phillips, C. | Deposit date: | 2019-08-19 | Release date: | 2019-11-20 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC). J.Med.Chem., 62, 2019
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