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PDB: 108 件
5EDS
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BU of 5eds by Molmil
Crystal structure of human PI3K-gamma in complex with benzimidazole inhibitor 5
分子名称: 4-azanyl-6-[[(1~{S})-1-[6-fluoranyl-1-(3-methylsulfonylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2015-10-21
公開日2015-12-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Discovery, Optimization, and in Vivo Evaluation of Benzimidazole Derivatives AM-8508 and AM-9635 as Potent and Selective PI3K delta Inhibitors.
J.Med.Chem., 59, 2016
5EYC
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BU of 5eyc by Molmil
Crystal structure of c-Met in complex with naphthyridinone inhibitor 5
分子名称: 6-[(1~{R})-1-[8-fluoranyl-6-(3-methyl-1,2-oxazol-5-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-1,6-naphthyridin-5-one, Hepatocyte growth factor receptor
著者Whittington, D.A, Long, A.M.
登録日2015-11-24
公開日2016-02-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Discovery of (R)-6-(1-(8-Fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H)-one (AMG 337), a Potent and Selective Inhibitor of MET with High Unbound Target Coverage and Robust In Vivo Antitumor Activity.
J.Med.Chem., 59, 2016
5EYD
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BU of 5eyd by Molmil
Crystal structure of c-Met in complex with AMG 337
分子名称: 6-[(1~{R})-1-[8-fluoranyl-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-(2-methoxyethoxy)-1,6-naphthyridin-5-one, Hepatocyte growth factor receptor
著者Whittington, D.A, Long, A.M.
登録日2015-11-24
公開日2016-02-10
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Discovery of (R)-6-(1-(8-Fluoro-6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl)-3-(2-methoxyethoxy)-1,6-naphthyridin-5(6H)-one (AMG 337), a Potent and Selective Inhibitor of MET with High Unbound Target Coverage and Robust In Vivo Antitumor Activity.
J.Med.Chem., 59, 2016
5FD2
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BU of 5fd2 by Molmil
B-Raf wild-type kinase domain in complex with a purinylpyridinylamino-based inhibitor
分子名称: 6-[2-[[3-(dimethylsulfamoylamino)-2,6-bis(fluoranyl)phenyl]amino]pyridin-3-yl]-7~{H}-purine, Serine/threonine-protein kinase B-raf
著者Whittington, D.A, Epstein, L.F.
登録日2015-12-15
公開日2016-05-04
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.89 Å)
主引用文献Purinylpyridinylamino-based DFG-in/ alpha C-helix-out B-Raf inhibitors: Applying mutant versus wild-type B-Raf selectivity indices for compound profiling.
Bioorg.Med.Chem., 24, 2016
1RJ5
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BU of 1rj5 by Molmil
Crystal Structure of the Extracellular Domain of Murine Carbonic Anhydrase XIV
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, CHLORIDE ION, ...
著者Whittington, D.A, Grubb, J.H, Waheed, A, Shah, G.N, Sly, W.S, Christianson, D.W.
登録日2003-11-18
公開日2004-03-09
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.81 Å)
主引用文献Expression, assay, and structure of the extracellular domain of murine carbonic anhydrase XIV: implications for selective inhibition of membrane-associated isozymes.
J.Biol.Chem., 279, 2004
5I3V
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BU of 5i3v by Molmil
Crystal structure of BACE1 in complex with aminoquinoline compound 1
分子名称: (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ...
著者Whittington, D.A, Long, A.M.
登録日2016-02-11
公開日2016-03-30
最終更新日2024-11-06
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
5I3X
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BU of 5i3x by Molmil
Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6
分子名称: Beta-secretase 1, GLYCEROL, N-(1-{3-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]prop-2-yn-1-yl}cyclopropyl)-4-fluorobenzamide
著者Whittington, D.A, Long, A.M.
登録日2016-02-11
公開日2016-03-30
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
5I3W
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BU of 5i3w by Molmil
Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2
分子名称: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
著者Whittington, D.A, Long, A.M.
登録日2016-02-11
公開日2016-03-30
最終更新日2024-10-09
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
5I3Y
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BU of 5i3y by Molmil
Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9
分子名称: Beta-secretase 1, N-(6-{2-[2-(2-amino-3-{3-[(3,3-dimethylbutyl)amino]-3-oxopropyl}quinolin-6-yl)phenyl]ethyl}pyridin-3-yl)-4-fluorobenzamide
著者Whittington, D.A, Long, A.M.
登録日2016-02-11
公開日2016-03-30
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase.
J.Med.Chem., 59, 2016
1RJ6
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BU of 1rj6 by Molmil
Crystal Structure of the Extracellular Domain of Murine Carbonic Anhydrase XIV in Complex with Acetazolamide
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE, Carbonic anhydrase XIV, ...
著者Whittington, D.A, Grubb, J.H, Waheed, A, Shah, G.N, Sly, W.S, Christianson, D.W.
登録日2003-11-18
公開日2004-03-09
最終更新日2024-10-30
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Expression, assay, and structure of the extracellular domain of murine carbonic anhydrase XIV: implications for selective inhibition of membrane-associated isozymes.
J.Biol.Chem., 279, 2004
3EWH
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BU of 3ewh by Molmil
Crystal structure of the VEGFR2 kinase domain in complex with a pyridyl-pyrimidine benzimidazole inhibitor
分子名称: 1,2-ETHANEDIOL, N-[4-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)naphthalen-1-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine, vascular endothelial growth factor receptor 2
著者Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H.
登録日2008-10-15
公開日2009-08-25
最終更新日2023-12-27
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
3IDP
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BU of 3idp by Molmil
B-Raf V600E kinase domain in complex with an aminoisoquinoline inhibitor
分子名称: B-Raf proto-oncogene serine/threonine-protein kinase, N~1~-(4-chlorophenyl)-6-methyl-N~5~-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
著者Whittington, D.A, Epstein, L.F.
登録日2009-07-21
公開日2009-10-06
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Selective inhibitors of the mutant B-raf pathway: discovery of a potent and orally bioavailable aminoisoquinoline.
J.Med.Chem., 52, 2009
3QAR
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BU of 3qar by Molmil
Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 32
分子名称: 1-(4-amino-6-methyl-1,3,5-triazin-2-yl)-N-(1H-pyrazol-3-yl)-1H-benzimidazol-2-amine, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2011-01-11
公開日2011-03-30
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Discovery of triazine-benzimidazoles as selective inhibitors of mTOR.
Bioorg.Med.Chem.Lett., 21, 2011
3QJZ
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BU of 3qjz by Molmil
Crystal structure of PI3K-gamma in complex with benzothiazole 1
分子名称: N-{6-[2-(methylsulfanyl)pyrimidin-4-yl]-1,3-benzothiazol-2-yl}acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2011-01-31
公開日2011-03-30
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors.
J.Med.Chem., 54, 2011
2P2I
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BU of 2p2i by Molmil
Crystal structure of the VEGFR2 kinase domain in complex with a nicotinamide inhibitor
分子名称: N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide, Vascular endothelial growth factor receptor 2
著者Whittington, D.A, Kim, J.L, Long, A.M, Rose, P, Gu, Y, Zhao, H.
登録日2007-03-07
公開日2007-03-20
最終更新日2024-02-21
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Evolution of a Highly Selective and Potent 2-(Pyridin-2-yl)-1,3,5-triazine Tie-2 Kinase Inhibitor
J.Med.Chem., 50, 2007
2RL5
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BU of 2rl5 by Molmil
Crystal structure of the VEGFR2 kinase domain in complex with a 2,3-dihydro-1,4-benzoxazine inhibitor
分子名称: N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE, Vascular endothelial growth factor receptor 2
著者Whittington, D.A, Long, A.M, Rose, P, Zhao, H.
登録日2007-10-18
公開日2008-04-08
最終更新日2024-10-16
実験手法X-RAY DIFFRACTION (2.65 Å)
主引用文献Novel 2,3-dihydro-1,4-benzoxazines as potent and orally bioavailable inhibitors of tumor-driven angiogenesis.
J.Med.Chem., 51, 2008
3QAQ
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BU of 3qaq by Molmil
Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1
分子名称: Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION, [(4-{2-[(3-hydroxyphenyl)amino]-1H-benzimidazol-1-yl}-1,3,5-triazin-2-yl)amino]acetonitrile
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2011-01-11
公開日2011-03-30
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Discovery of triazine-benzimidazoles as selective inhibitors of mTOR.
Bioorg.Med.Chem.Lett., 21, 2011
3QK0
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BU of 3qk0 by Molmil
Crystal structure of PI3K-gamma in complex with benzothiazole 82
分子名称: N-[6-(6-chloro-5-{[(4-fluorophenyl)sulfonyl]amino}pyridin-3-yl)-1,3-benzothiazol-2-yl]acetamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION
著者Whittington, D.A, Tang, J, Yakowec, P.
登録日2011-01-31
公開日2011-03-30
最終更新日2023-09-13
実験手法X-RAY DIFFRACTION (2.85 Å)
主引用文献Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors.
J.Med.Chem., 54, 2011
1FZI
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BU of 1fzi by Molmil
METHANE MONOOXYGENASE HYDROXYLASE, FORM I PRESSURIZED WITH XENON GAS
分子名称: FE (III) ION, METHANE MONOOXYGENASE COMPONENT A, ALPHA CHAIN, ...
著者Whittington, D.A, Rosenzweig, A.C, Frederick, C.A, Lippard, S.J.
登録日2000-10-03
公開日2001-04-27
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (3.3 Å)
主引用文献Xenon and halogenated alkanes track putative substrate binding cavities in the soluble methane monooxygenase hydroxylase.
Biochemistry, 40, 2001
1FZ9
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Methane monooxygenase hydroxylase, form II cocrystallized with iodoethane
分子名称: CALCIUM ION, FE (III) ION, IODOETHANE, ...
著者Whittington, D.A, Rosenzweig, A.C, Frederick, C.A, Lippard, S.J.
登録日2000-10-03
公開日2001-04-27
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Xenon and halogenated alkanes track putative substrate binding cavities in the soluble methane monooxygenase hydroxylase.
Biochemistry, 40, 2001
1FZH
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BU of 1fzh by Molmil
METHANE MONOOXYGENASE HYDROXYLASE, FORM II PRESSURIZED WITH XENON GAS
分子名称: CALCIUM ION, FE (III) ION, METHANE MONOOXYGENASE COMPONENT A, ...
著者Whittington, D.A, Rosenzweig, A.C, Frederick, C.A, Lippard, S.J.
登録日2000-10-03
公開日2001-04-27
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Xenon and halogenated alkanes track putative substrate binding cavities in the soluble methane monooxygenase hydroxylase.
Biochemistry, 40, 2001
1FZ8
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METHANE MONOOXYGENASE HYDROXYLASE, FORM II COCRYSTALLIZED WITH DIBROMOMETHANE
分子名称: CALCIUM ION, DIBROMOMETHANE, FE (III) ION, ...
著者Whittington, D.A, Rosenzweig, A.C, Frederick, C.A, Lippard, S.J.
登録日2000-10-03
公開日2001-04-27
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Xenon and halogenated alkanes track putative substrate binding cavities in the soluble methane monooxygenase hydroxylase.
Biochemistry, 40, 2001
1FZ6
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METHANE MONOOXYGENASE HYDROXYLASE, FORM II SOAKED IN 1 M METHANOL
分子名称: CALCIUM ION, FE (III) ION, METHANE MONOOXYGENASE COMPONENT A, ...
著者Whittington, D.A, Sazinsky, M.H, Lippard, S.J.
登録日2000-10-03
公開日2001-04-27
最終更新日2024-02-07
実験手法X-RAY DIFFRACTION (2.05 Å)
主引用文献X-ray crystal structure of alcohol products bound at the active site of soluble methane monooxygenase hydroxylase.
J.Am.Chem.Soc., 123, 2001
1N1B
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BU of 1n1b by Molmil
Crystal Structure of (+)-Bornyl Diphosphate Synthase from Sage
分子名称: (+)-bornyl diphosphate synthase, MAGNESIUM ION, MERCURY (II) ION
著者Whittington, D.A, Wise, M.L, Urbansky, M, Coates, R.M, Croteau, R.B, Christianson, D.W.
登録日2002-10-17
公開日2002-11-27
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Bornyl Diphosphate Synthase: Structure and Strategy for Carbocation Manipulation by a Terpenoid Cyclase
Proc.Natl.Acad.Sci.USA, 99, 2002
1N22
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(+)-Bornyl Diphosphate Synthase: Complex with Mg, pyrophosphate, and (4R)-7-aza-7,8-dihydrolimonene
分子名称: (+)-bornyl diphosphate synthase, (1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE, MAGNESIUM ION, ...
著者Whittington, D.A, Wise, M.L, Urbansky, M, Coates, R.M, Croteau, R.B, Christianson, D.W.
登録日2002-10-21
公開日2002-11-27
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Bornyl diphosphate synthase: Structure and strategy for carbocation manipulation by a terpenoid cyclase
Proc.Natl.Acad.Sci.USA, 99, 2002

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