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4ZZN
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BU of 4zzn by Molmil
Human ERK2 in complex with an inhibitor
分子名称: 2-[[5-chloranyl-2-(oxan-4-ylamino)pyridin-4-yl]amino]-N-methyl-benzamide, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION
著者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.
登録日2015-04-10
公開日2015-05-27
最終更新日2015-08-26
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
4ZZM
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Human ERK2 in complex with an irreversible inhibitor
分子名称: 7-ethylsulfonyl-N-(oxan-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine, MITOGEN-ACTIVATED PROTEIN KINASE 1, SULFATE ION
著者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.
登録日2015-04-10
公開日2015-05-27
最終更新日2015-08-26
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
1EN5
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CRYSTAL STRUCTURE ANALYSIS OF THE E. COLI MANGANESE SUPEROXIDE DISMUTASE Y34F MUTANT
分子名称: MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE
著者Edwards, R.A, Whittaker, M.M, Baker, E.N, Whittaker, J.W, Jameson, G.B.
登録日2000-03-20
公開日2001-06-27
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Outer sphere mutations perturb metal reactivity in manganese superoxide dismutase.
Biochemistry, 40, 2001
1EN4
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CRYSTAL STRUCTURE ANALYSIS OF THE E. COLI MANGANESE SUPEROXIDE DISMUTASE Q146H MUTANT
分子名称: MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE
著者Edwards, R.A, Whittaker, M.M, Baker, E.N, Whittaker, J.W, Jameson, G.B.
登録日2000-03-20
公開日2001-06-27
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Outer sphere mutations perturb metal reactivity in manganese superoxide dismutase.
Biochemistry, 40, 2001
4ZZO
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BU of 4zzo by Molmil
Human ERK2 in complex with an irreversible inhibitor
分子名称: MITOGEN-ACTIVATED PROTEIN KINASE 1, N-[2-[[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]amino]phenyl]propanamide, SULFATE ION
著者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.
登録日2015-04-10
公開日2015-05-27
最終更新日2015-08-26
実験手法X-RAY DIFFRACTION (1.63 Å)
主引用文献Structure-Guided Design of Highly Selective and Potent Covalent Inhibitors of Erk1/2.
J.Med.Chem., 58, 2015
1EN6
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CRYSTAL STRUCTURE ANALYSIS OF THE E. COLI MANGANESE SUPEROXIDE DISMUTASE Q146L MUTANT
分子名称: MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE
著者Edwards, R.A, Whittaker, M.M, Baker, E.N, Whittaker, J.W, Jameson, G.B.
登録日2000-03-20
公開日2001-06-27
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Outer sphere mutations perturb metal reactivity in manganese superoxide dismutase.
Biochemistry, 40, 2001
1I08
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CRYSTAL STRUCTURE ANALYSIS OF THE H30A MUTANT OF MANGANESE SUPEROXIDE DISMUTASE FROM E. COLI
分子名称: MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE
著者Edwards, R.A, Whittaker, M.M, Whittaker, J.W, Baker, E.N, Jameson, G.B.
登録日2001-01-29
公開日2001-02-28
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Removing a hydrogen bond in the dimer interface of Escherichia coli manganese superoxide dismutase alters structure and reactivity.
Biochemistry, 40, 2001
1I0H
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CRYSTAL STRUCTURE OF THE E. COLI MANGANESE SUPEROXIDE DISMUTASE MUTANT Y174F AT 1.35 ANGSTROMS RESOLUTION.
分子名称: MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE Y174F MUTANT
著者Edwards, R.A, Whittaker, M.M, Whittaker, J.W, Baker, E.N, Jameson, G.B.
登録日2001-01-29
公開日2001-02-28
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (1.35 Å)
主引用文献Removing a hydrogen bond in the dimer interface of Escherichia coli manganese superoxide dismutase alters structure and reactivity.
Biochemistry, 40, 2001
1MMM
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DISTINCT METAL ENVIRONMENT IN IRON-SUBSTITUTED MANGANESE SUPEROXIDE DISMUTASE PROVIDES A STRUCTURAL BASIS OF METAL SPECIFICITY
分子名称: FE (III) ION, HYDROXIDE ION, PROTEIN (IRON-SUBSTITUTED MANGANESE SUPEROXIDE DISMUTASE)
著者Edwards, R.A, Whittaker, M.M, Whittaker, J.W, Jameson, G.B, Baker, E.N.
登録日1998-08-26
公開日1998-09-02
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Distinct Metal Environment in Fe-Substituted Manganese Superoxide Dismutase Provides a Structural Basis of Metal Specificity
J.Am.Chem.Soc., 120, 1998
1VEW
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BU of 1vew by Molmil
MANGANESE SUPEROXIDE DISMUTASE FROM ESCHERICHIA COLI
分子名称: HYDROXIDE ION, MANGANESE (II) ION, MANGANESE SUPEROXIDE DISMUTASE
著者Edwards, R.A, Baker, H.M, Whittaker, M.M, Whittaker, J.W, Jameson, G.B, Baker, E.N.
登録日1998-01-20
公開日1998-05-27
最終更新日2024-05-22
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Crystal structure of Escherichia coli manganese superoxide dismutase at 2.1-angstrom resolution.
J.Biol.Inorg.Chem., 3, 1998
5NHF
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Human Erk2 with an Erk1/2 inhibitor
分子名称: 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
著者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.
登録日2017-03-21
公開日2017-04-19
最終更新日2017-05-10
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献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
5NHJ
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Human Erk2 with an Erk1/2 inhibitor
分子名称: 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
著者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.
登録日2017-03-21
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.12 Å)
主引用文献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
5NHP
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BU of 5nhp by Molmil
Human Erk2 with an Erk1/2 inhibitor
分子名称: 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
著者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.
登録日2017-03-22
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献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
5NHL
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BU of 5nhl by Molmil
Human Erk2 with an Erk1/2 inhibitor
分子名称: (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
著者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.
登録日2017-03-21
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.07 Å)
主引用文献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
5NHH
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Human Erk2 with an Erk1/2 inhibitor
分子名称: 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
著者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.
登録日2017-03-21
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (1.94 Å)
主引用文献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
5NHO
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Human Erk2 with an Erk1/2 inhibitor
分子名称: (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
著者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.
登録日2017-03-22
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献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
5NHV
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Human Erk2 with an Erk1/2 inhibitor
分子名称: 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
著者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.
登録日2017-03-22
公開日2017-04-19
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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
5NGU
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Human Erk2 with an Erk1/2 inhibitor
分子名称: 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
著者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.
登録日2017-03-20
公開日2017-04-19
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.74 Å)
主引用文献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
6XV9
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Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor
分子名称: 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
著者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.
登録日2020-01-21
公開日2020-05-27
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (3.38 Å)
主引用文献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
6XVK
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Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor bearing an acrylamide
分子名称: Vascular endothelial growth factor receptor 2, ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
著者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.
登録日2020-01-22
公開日2020-05-27
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献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
6XVA
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Crystal structure of the kinase domain of human c-KIT in complex with a type-II inhibitor bearing an acrylamide
分子名称: 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
著者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.
登録日2020-01-21
公開日2020-05-27
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献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
6XVB
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Crystal structure of the kinase domain of human c-KIT with a cyclic imidate inhibitor covalently bound to Cys788
分子名称: Mast/stem cell growth factor receptor Kit,Mast/stem cell growth factor receptor Kit, ~{N}-(4,4-dimethyl-2-propyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
著者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.
登録日2020-01-21
公開日2020-05-27
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献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
6XVJ
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Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor
分子名称: Vascular endothelial growth factor receptor 2, ~{N}-[3-[(dimethylamino)methyl]-5-methyl-phenyl]-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide
著者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.
登録日2020-01-22
公開日2020-05-27
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.78 Å)
主引用文献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
4D4L
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human PFKFB3 in complex with a pyrrolopyrimidone compound
分子名称: 5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, ...
著者Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J.
登録日2014-10-29
公開日2016-01-20
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (3.16 Å)
主引用文献Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
4D4K
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human PFKFB3 in complex with a pyrrolopyrimidone compound
分子名称: 6-O-phosphono-beta-D-fructofuranose, 6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, 7-(4-methoxyphenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one, ...
著者Stgallay, S.A, Bennett, N, Critchlow, S, Davies, G, Debreczeni, J.E, Evans, N, Holdgate, G, Jones, N.P, Leach, L, Maman, S, McLoughlin, S, Preston, M, Rigoreau, L, Thomas, A, Walker, G, Walsch, J, Ward, R.A, Wheatley, E, Winter, J.
登録日2014-10-29
公開日2016-01-20
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (3.24 Å)
主引用文献Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published

 

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