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: | 2024-10-23 | | 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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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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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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1VEW
 | | MANGANESE SUPEROXIDE DISMUTASE FROM ESCHERICHIA COLI | | Descriptor: | HYDROXIDE ION, MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE | | Authors: | Edwards, R.A, Baker, H.M, Whittaker, M.M, Whittaker, J.W, Jameson, G.B, Baker, E.N. | | Deposit date: | 1998-01-20 | | Release date: | 1998-05-27 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Crystal structure of Escherichia coli manganese superoxide dismutase at 2.1-angstrom resolution.
J.Biol.Inorg.Chem., 3, 1998
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1EN5
 | | CRYSTAL STRUCTURE ANALYSIS OF THE E. COLI MANGANESE SUPEROXIDE DISMUTASE Y34F MUTANT | | Descriptor: | MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE | | Authors: | Edwards, R.A, Whittaker, M.M, Baker, E.N, Whittaker, J.W, Jameson, G.B. | | Deposit date: | 2000-03-20 | | Release date: | 2001-06-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Outer sphere mutations perturb metal reactivity in manganese superoxide dismutase.
Biochemistry, 40, 2001
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1EN4
 | | CRYSTAL STRUCTURE ANALYSIS OF THE E. COLI MANGANESE SUPEROXIDE DISMUTASE Q146H MUTANT | | Descriptor: | MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE | | Authors: | Edwards, R.A, Whittaker, M.M, Baker, E.N, Whittaker, J.W, Jameson, G.B. | | Deposit date: | 2000-03-20 | | Release date: | 2001-06-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Outer sphere mutations perturb metal reactivity in manganese superoxide dismutase.
Biochemistry, 40, 2001
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1EN6
 | | CRYSTAL STRUCTURE ANALYSIS OF THE E. COLI MANGANESE SUPEROXIDE DISMUTASE Q146L MUTANT | | Descriptor: | MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE | | Authors: | Edwards, R.A, Whittaker, M.M, Baker, E.N, Whittaker, J.W, Jameson, G.B. | | Deposit date: | 2000-03-20 | | Release date: | 2001-06-27 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Outer sphere mutations perturb metal reactivity in manganese superoxide dismutase.
Biochemistry, 40, 2001
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1I08
 | | CRYSTAL STRUCTURE ANALYSIS OF THE H30A MUTANT OF MANGANESE SUPEROXIDE DISMUTASE FROM E. COLI | | Descriptor: | MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE | | Authors: | Edwards, R.A, Whittaker, M.M, Whittaker, J.W, Baker, E.N, Jameson, G.B. | | Deposit date: | 2001-01-29 | | Release date: | 2001-02-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Removing a hydrogen bond in the dimer interface of Escherichia coli manganese superoxide dismutase alters structure and reactivity.
Biochemistry, 40, 2001
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1I0H
 | | CRYSTAL STRUCTURE OF THE E. COLI MANGANESE SUPEROXIDE DISMUTASE MUTANT Y174F AT 1.35 ANGSTROMS RESOLUTION. | | Descriptor: | MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE Y174F MUTANT | | Authors: | Edwards, R.A, Whittaker, M.M, Whittaker, J.W, Baker, E.N, Jameson, G.B. | | Deposit date: | 2001-01-29 | | Release date: | 2001-02-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Removing a hydrogen bond in the dimer interface of Escherichia coli manganese superoxide dismutase alters structure and reactivity.
Biochemistry, 40, 2001
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2OVC
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1MMM
 | | DISTINCT METAL ENVIRONMENT IN IRON-SUBSTITUTED MANGANESE SUPEROXIDE DISMUTASE PROVIDES A STRUCTURAL BASIS OF METAL SPECIFICITY | | Descriptor: | FE (III) ION, HYDROXIDE ION, PROTEIN (IRON-SUBSTITUTED MANGANESE SUPEROXIDE DISMUTASE) | | Authors: | Edwards, R.A, Whittaker, M.M, Whittaker, J.W, Jameson, G.B, Baker, E.N. | | Deposit date: | 1998-08-26 | | Release date: | 1998-09-02 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Distinct Metal Environment in Fe-Substituted Manganese Superoxide Dismutase Provides a Structural Basis of Metal Specificity
J.Am.Chem.Soc., 120, 1998
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5K9Y
 | | Crystal structure of a thermophilic xylanase A from Bacillus subtilis 1A1 quadruple mutant Q7H/G13R/S22P/S179C | | Descriptor: | Endo-1,4-beta-xylanase A | | Authors: | Pinheiro, M.P, Ferreira, T.L, Silva, S.R.B, Fuzo, C.A, Silva, S.R, Lourenzoni, M.R, Vieira, D.S, Ward, R.J, Nonato, M.C. | | Deposit date: | 2016-06-01 | | Release date: | 2017-04-12 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | The role of local residue environmental changes in thermostable mutants of the GH11 xylanase from Bacillus subtilis.
Int. J. Biol. Macromol., 97, 2017
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2WOU
 | | ALK5 IN COMPLEX WITH 4-((4-((2,6-dimethyl-3-pyridyl)oxy)-2-pyridyl) amino)benzenesulfonamide | | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(2,6-DIMETHYLPYRIDIN-3-YL)OXY]PYRIDIN-2-YL}AMINO)BENZENESULFONAMIDE, TGF-BETA RECEPTOR TYPE-1 | | Authors: | Debreczeni, J.E, Norman, R.A, Goldberg, F.W, Ward, R.A, Finlay, R, Powell, S.J, Roberts, N.J, Dishington, A.P, Gingell, H.J, Wickson, K.F, Roberts, A.L. | | Deposit date: | 2009-07-28 | | Release date: | 2009-09-22 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rapid Generation of a High Quality Lead for Transforming Growth Factor-Beta (Tgf-Beta) Type I Receptor (Alk5).
J.Med.Chem., 52, 2009
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1B2M
 | | THREE-DIMENSIONAL STRUCTURE OF RIBONULCEASE T1 COMPLEXED WITH AN ISOSTERIC PHOSPHONATE ANALOGUE OF GPU: ALTERNATE SUBSTRATE BINDING MODES AND CATALYSIS. | | Descriptor: | 5'-R(*GP*(U34))-3', RIBONUCLEASE T1 | | Authors: | Arni, R.K, Watanabe, L, Ward, R.J, Kreitman, R.J, Kumar, K, Walz Jr, F.G. | | Deposit date: | 1998-11-27 | | Release date: | 1999-03-25 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Three-dimensional structure of ribonuclease T1 complexed with an isosteric phosphonate substrate analogue of GpU: alternate substrate binding modes and catalysis.
Biochemistry, 38, 1999
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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: | 2024-10-16 | | 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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4MDP
 | | Crystal structure of a GH1 beta-glucosidase from the fungus Humicola insolens in complex with glucose | | Descriptor: | Beta-glucosidase, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Giuseppe, P.O, Souza, T.A.C.B, Souza, F.H.M, Zanphorlin, L.M, Machado, C.B, Ward, R.J, Jorge, J.A, Furriel, R.P.M, Murakami, M.T. | | Deposit date: | 2013-08-23 | | Release date: | 2014-06-25 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural basis for glucose tolerance in GH1 beta-glucosidases.
Acta Crystallogr.,Sect.D, 70, 2014
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6XV9
 | | Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor | | Descriptor: | Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide | | Authors: | Ogg, D.J, Howard, T, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | | Deposit date: | 2020-01-21 | | Release date: | 2020-05-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.38 Å) | | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
J.Am.Chem.Soc., 142, 2020
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6XVA
 | | Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor bearing an acrylamide | | Descriptor: | Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-[[3-[2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanoylamino]-5-methyl-phenyl]methyl]propanamide | | Authors: | Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | | Deposit date: | 2020-01-21 | | Release date: | 2020-05-27 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors.
J.Am.Chem.Soc., 142, 2020
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