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PDB: 87 件
2JDR
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BU of 2jdr by Molmil
STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH THE INHIBITOR A-443654
分子名称: (2S)-1-(1H-INDOL-3-YL)-3-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}PROPAN-2-AMINE, GLYCOGEN SYNTHASE KINASE-3 BETA, RAC-BETA SERINE/THREONINE-PROTEIN KINASE
著者Davies, T.G, Verdonk, M.L, Graham, B, Saalau-Bethell, S, Hamlett, C.C.F, McHardy, T, Collins, I, Garrett, M.D, Workman, P, Woodhead, S.J, Jhoti, H, Barford, D.
登録日2007-01-12
公開日2007-02-13
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献A Structural Comparison of Inhibitor Binding to Pkb, Pka and Pka-Pkb Chimera
J.Mol.Biol., 367, 2007
4B6F
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BU of 4b6f by Molmil
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: (4-phenoxyphenyl)methylazanium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ...
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-09
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
6QA1
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BU of 6qa1 by Molmil
ERK2 mini-fragment binding
分子名称: Mitogen-activated protein kinase 1, SULFATE ION, pyridin-2-amine
著者O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H.
登録日2018-12-18
公開日2019-06-26
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
6QAQ
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BU of 6qaq by Molmil
ERK2 mini-fragment binding
分子名称: Mitogen-activated protein kinase 1, SULFATE ION, thiophen-3-ylmethylazanium
著者O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H.
登録日2018-12-19
公開日2019-03-27
最終更新日2019-05-22
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
6QAL
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BU of 6qal by Molmil
ERK2 mini-fragment binding
分子名称: 1,1-bis(oxidanylidene)thietan-3-ol, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H.
登録日2018-12-19
公開日2019-03-27
最終更新日2019-05-22
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
1OES
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BU of 1oes by Molmil
Oxidation state of protein tyrosine phosphatase 1B
分子名称: MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1
著者van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H.
登録日2003-03-31
公開日2003-06-12
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
1OET
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BU of 1oet by Molmil
Oxidation state of protein tyrosine phosphatase 1B
分子名称: -TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1, MAGNESIUM ION
著者van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H.
登録日2003-03-31
公開日2003-06-12
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
1OEU
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BU of 1oeu by Molmil
Oxidation state of protein tyrosine phosphatase 1B
分子名称: MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1
著者van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H.
登録日2003-03-31
公開日2003-06-12
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
1OEV
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BU of 1oev by Molmil
Oxidation state of protein tyrosine phosphatase 1B
分子名称: MAGNESIUM ION, PROTEIN-TYROSINE PHOSPHATASE, NON-RECEPTOR TYPE 1
著者van Montfort, R.L.M, Congreve, M, Tisi, D, Carr, R, Jhoti, H.
登録日2003-03-31
公開日2003-06-12
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Oxidation state of the active-site cysteine in protein tyrosine phosphatase 1B.
Nature, 423, 2003
4B74
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BU of 4b74 by Molmil
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: (2S)-4-[(2-ammonioethyl)amino]-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-16
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.18 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function
Nat.Chem.Biol., 8, 2012
4B75
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BU of 4b75 by Molmil
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-16
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.53 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
4B76
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BU of 4b76 by Molmil
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, [2,4-bis(fluoranyl)-3-phenoxy-phenyl]methylazanium
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-16
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.14 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
4B71
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BU of 4b71 by Molmil
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: (1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-16
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
4B6E
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BU of 4b6e by Molmil
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: 1H-indazol-7-amine, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3, ...
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-09
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.46 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
4B73
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BU of 4b73 by Molmil
Discovery of an allosteric mechanism for the regulation of HCV NS3 protein function
分子名称: (2S)-4-amino-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]-4-oxobutan-2-aminium, NON-STRUCTURAL PROTEIN 4A, SERINE PROTEASE NS3
著者Saalau-Bethell, S.M, Woodhead, A.J, Chessari, G, Carr, M.G, Coyle, J, Graham, B, Hiscock, S.D, Murray, C.W, Pathuri, P, Rich, S.J, Richardson, C.J, Williams, P.A, Jhoti, H.
登録日2012-08-16
公開日2012-10-03
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Discovery of an Allosteric Mechanism for the Regulation of Hcv Ns3 Protein Function.
Nat.Chem.Biol., 8, 2012
6Q7K
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BU of 6q7k by Molmil
ERK2 mini-fragment binding
分子名称: 1H-imidazol-2-amine, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H.
登録日2018-12-13
公開日2019-03-27
最終更新日2019-05-22
実験手法X-RAY DIFFRACTION (1.84 Å)
主引用文献Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
6QA3
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BU of 6qa3 by Molmil
ERK2 mini-fragment binding
分子名称: Mitogen-activated protein kinase 1, PYRAZOLE, SULFATE ION
著者O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H.
登録日2018-12-18
公開日2019-06-26
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
6Q7T
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BU of 6q7t by Molmil
ERK2 mini-fragment binding
分子名称: 1,2-oxazol-3-amine, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H.
登録日2018-12-13
公開日2019-06-26
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
6QAH
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BU of 6qah by Molmil
ERK2 mini-fragment binding
分子名称: 1-azanylpropylideneazanium, Mitogen-activated protein kinase 1, SULFATE ION
著者O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H.
登録日2018-12-19
公開日2019-06-26
実験手法X-RAY DIFFRACTION (1.58 Å)
主引用文献Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
6Q7S
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BU of 6q7s by Molmil
ERK2 mini-fragment binding
分子名称: Mitogen-activated protein kinase 1, PHENOL, SULFATE ION
著者O'Reilly, M, Cleasby, A, Davies, T.G, Hall, R, Ludlow, F, Murray, C.W, Tisi, D, Jhoti, H.
登録日2018-12-13
公開日2019-06-26
実験手法X-RAY DIFFRACTION (1.73 Å)
主引用文献Crystallographic screening using ultra-low-molecular-weight ligands to guide drug design.
Drug Discov Today, 24, 2019
1W0E
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BU of 1w0e by Molmil
Crystal structure of human cytochrome P450 3A4
分子名称: CYTOCHROME P450 3A4, PROTOPORPHYRIN IX CONTAINING FE
著者Williams, P.A, Cosme, J, Vinkovic, D.M, Ward, A, Angove, H.C, Day, P.J, Vonrhein, C, Tickle, I.J, Jhoti, H.
登録日2004-06-03
公開日2004-07-22
最終更新日2024-05-08
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone
Science, 305, 2004
1WAY
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BU of 1way by Molmil
Active site thrombin inhibitors
分子名称: 4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE, DIMETHYL SULFOXIDE, HIRUGEN, ...
著者Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H.
登録日2004-10-28
公開日2005-01-27
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
1WBG
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BU of 1wbg by Molmil
Active site thrombin inhibitors
分子名称: 3-(4-CHLOROPHENYL)-5-(METHYLTHIO)-4H-1,2,4-TRIAZOLE, DIMETHYL SULFOXIDE, HIRUGEN, ...
著者Hartshorn, M.J, Murray, C.W, Cleasby, A, Frederickson, M, Tickle, I.J, Jhoti, H.
登録日2004-11-01
公開日2005-01-27
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Fragment-Based Lead Discovery Using X-Ray Crystallography
J.Med.Chem., 48, 2005
1W0G
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BU of 1w0g by Molmil
Crystal structure of human cytochrome P450 3A4
分子名称: CYTOCHROME P450 3A4, METYRAPONE, PROTOPORPHYRIN IX CONTAINING FE
著者Williams, P.A, Cosme, J, Vinkovic, D.M, Ward, A, Angove, H.C, Day, P.J, Vonrhein, C, Tickle, I.J, Jhoti, H.
登録日2004-06-03
公開日2004-07-22
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.73 Å)
主引用文献Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone
Science, 305, 2004
1W0F
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BU of 1w0f by Molmil
Crystal structure of human cytochrome P450 3A4
分子名称: CYTOCHROME P450 3A4, PROGESTERONE, PROTOPORPHYRIN IX CONTAINING FE
著者Williams, P.A, Cosme, J, Vinkovic, D.M, Ward, A, Angove, H.C, Day, P.J, Vonrhein, C, Tickle, I.J, Jhoti, H.
登録日2004-06-03
公開日2004-07-22
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone
Science, 305, 2004

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