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5SXD
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BU of 5sxd by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 22
分子名称: 2-methoxybenzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SW8
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BU of 5sw8 by Molmil
Crystal structure of PI3Kalpha in complex with fragments 7 and 11
分子名称: 2-CHLOROBENZENESULFONAMIDE, 2H-indazol-5-amine, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ...
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-08
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SWP
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BU of 5swp by Molmil
Crystal Structure of PI3Kalpha in complex with fragments 6 and 24
分子名称: 2-methylcyclohexane-1,3-dione, CHLORIDE ION, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-08
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.41 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SXB
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BU of 5sxb by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 23
分子名称: ISATOIC ANHYDRIDE, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SWO
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BU of 5swo by Molmil
Crystal Structure of PI3Kalpha in complex with fragments 4 and 19
分子名称: 2-methyl-5-nitro-1H-indole, 4-methyl-3-nitropyridin-2-amine, CHLORIDE ION, ...
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-08
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.5 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SWR
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BU of 5swr by Molmil
Crystal Structure of PI3Kalpha in complex with fragments 20 and 26
分子名称: 2-HYDROXYBENZOIC ACID, 6-hydroxy-3,4-dihydronaphthalen-1(2H)-one, CHLORIDE ION, ...
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-08
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.31 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SXA
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BU of 5sxa by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 10
分子名称: 2-(trifluoromethyl)-1H-benzimidazol-5-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.35 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SXI
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BU of 5sxi by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 13
分子名称: Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, trans-cyclohexane-1,4-diol
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.4 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SWG
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BU of 5swg by Molmil
Crystal Structure of PI3Kalpha in complex with fragments 5 and 21
分子名称: 1H-benzimidazol-2-amine, CATECHOL, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-08
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.11 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SX9
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BU of 5sx9 by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 14
分子名称: 4,6-dimethylpyridin-2-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.52 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SXE
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BU of 5sxe by Molmil
Crystal Structure of PI3Kalpha in complex with fragments 19 and 28
分子名称: 3-aminobenzonitrile, 4-bromo-1H-imidazole, Phosphatidylinositol 3-kinase regulatory subunit alpha, ...
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.51 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SWT
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BU of 5swt by Molmil
Crystal Structure of PI3Kalpha in complex with fragments 17 and 27
分子名称: 3-fluoro-4-methoxyaniline, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-08
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.49 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SXC
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BU of 5sxc by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 8
分子名称: 5-FLUOROURACIL, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.55 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SX8
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BU of 5sx8 by Molmil
Crystal Structure of PI3Kalpha in complex with fragments 12 and 15
分子名称: 6-methylpyridin-2-amine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform, ...
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.47 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SXJ
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BU of 5sxj by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 29
分子名称: BENZHYDROXAMIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.42 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SXF
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BU of 5sxf by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 9
分子名称: HYDROXYPHENYL PROPIONIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.46 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5SXK
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BU of 5sxk by Molmil
Crystal Structure of PI3Kalpha in complex with fragment 18
分子名称: 2-methylbenzene-1,3-diamine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M.
登録日2016-08-09
公開日2017-02-15
最終更新日2023-10-04
実験手法X-RAY DIFFRACTION (3.55 Å)
主引用文献Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design.
Bioorg. Med. Chem., 25, 2017
5UL1
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BU of 5ul1 by Molmil
The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR
分子名称: 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Knapp, M.S, Elling, R.A, Mamo, M.
登録日2017-01-23
公開日2017-05-10
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
5UKJ
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BU of 5ukj by Molmil
The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide and a rationally designed PI3K-alpha mutant that mimics ATR
分子名称: N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Knapp, M.S, Elling, R.A, Mamo, M.
登録日2017-01-23
公開日2017-05-10
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
5UK8
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BU of 5uk8 by Molmil
The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR
分子名称: (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
著者Knapp, M.S, Mamo, M, Elling, R.A.
登録日2017-01-20
公開日2017-06-14
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
2H8H
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BU of 2h8h by Molmil
Src kinase in complex with a quinazoline inhibitor
分子名称: N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE, Proto-oncogene tyrosine-protein kinase Src
著者Otterbein, L.R, Norman, R, Pauptit, R.A, Rowsell, S, Breed, J.
登録日2006-06-07
公開日2006-11-21
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5- (tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine, a novel, highly selective, orally available, dual-specific c-Src/Abl kinase inhibitor.
J.Med.Chem., 49, 2006
2HCK
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BU of 2hck by Molmil
SRC FAMILY KINASE HCK-QUERCETIN COMPLEX
分子名称: 3,5,7,3',4'-PENTAHYDROXYFLAVONE, CALCIUM ION, HEMATOPOETIC CELL KINASE HCK
著者Sicheri, F, Moarefi, I, Kuriyan, J.
登録日1997-02-25
公開日1997-08-20
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Crystal structure of the Src family tyrosine kinase Hck.
Nature, 385, 1997
2IZV
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BU of 2izv by Molmil
CRYSTAL STRUCTURE OF SOCS-4 IN COMPLEX WITH ELONGIN-B AND ELONGIN-C AT 2.55A RESOLUTION
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, SODIUM ION, ...
著者Debreczeni, J.E, Bullock, A, Papagrigoriou, E, Turnbull, A, Pike, A.C.W, Gorrec, F, von Delft, F, Sundstrom, M, Arrowsmith, C, Weigelt, J, Edwards, A, Knapp, S.
登録日2006-07-26
公開日2006-08-02
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.55 Å)
主引用文献Structure of the SOCS4-ElonginB/C complex reveals a distinct SOCS box interface and the molecular basis for SOCS-dependent EGFR degradation.
Structure, 15, 2007
2K79
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BU of 2k79 by Molmil
Solution Structure of the binary complex between the SH3 and SH2 domain of interleukin-2 tyrosine kinase
分子名称: SH2 domain of Tyrosine-protein kinase ITK/TSK, SH3 domain of Tyrosine-protein kinase ITK/TSK
著者Andreotti, A.H, Severin, A.J, Fulton, D.B.
登録日2008-08-08
公開日2009-03-10
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Proline isomerization preorganizes the Itk SH2 domain for binding to the Itk SH3 domain.
J.Mol.Biol., 387, 2009
2K7A
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BU of 2k7a by Molmil
Ensemble Structures of the binary complex between the SH3 and SH2 domain of interleukin-2 tyrosine kinase.
分子名称: SH2 domain of Tyrosine-protein kinase ITK/TSK, SH3 domain of Tyrosine-protein kinase ITK/TSK
著者Andreotti, A.H, Severin, A.J, Fulton, D.B.
登録日2008-08-08
公開日2009-03-10
最終更新日2024-05-01
実験手法SOLUTION NMR
主引用文献Proline isomerization preorganizes the Itk SH2 domain for binding to the Itk SH3 domain.
J.Mol.Biol., 387, 2009

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