3QAQ
 
 | | Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1 | | Descriptor: | 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 | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-01-11 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of triazine-benzimidazoles as selective inhibitors of mTOR.
Bioorg.Med.Chem.Lett., 21, 2011
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3QK0
 | | Crystal structure of PI3K-gamma in complex with benzothiazole 82 | | Descriptor: | 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 | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-01-31 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Discovery and Optimization of a Series of Benzothiazole Phosphoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors.
J.Med.Chem., 54, 2011
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3QAR
 | | Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 32 | | Descriptor: | 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 | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-01-11 | | Release date: | 2011-03-30 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Discovery of triazine-benzimidazoles as selective inhibitors of mTOR.
Bioorg.Med.Chem.Lett., 21, 2011
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3S2A
 | | Crystal structure of PI3K-gamma in complex with a quinoline inhibitor | | Descriptor: | N-{2-chloro-5-[4-(morpholin-4-yl)quinolin-6-yl]pyridin-3-yl}-4-fluorobenzenesulfonamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2011-05-16 | | Release date: | 2011-06-08 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Phospshoinositide 3-Kinase (PI3K)/Mammalian Target of Rapamycin (mTOR) Dual Inhibitors: Discovery and Structure-Activity Relationships of a Series of Quinoline and Quinoxaline Derivatives.
J.Med.Chem., 54, 2011
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1RJ5
 | | Crystal Structure of the Extracellular Domain of Murine Carbonic Anhydrase XIV | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ACETIC ACID, CHLORIDE ION, ... | | Authors: | Whittington, D.A, Grubb, J.H, Waheed, A, Shah, G.N, Sly, W.S, Christianson, D.W. | | Deposit date: | 2003-11-18 | | Release date: | 2004-03-09 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.81 Å) | | Cite: | 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
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3CPB
 | | Crystal structure of the VEGFR2 kinase domain in complex with a bisamide inhibitor | | Descriptor: | N'-(6-aminopyridin-3-yl)-N-(2-cyclopentylethyl)-4-methyl-benzene-1,3-dicarboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2008-03-31 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Aryl Aminoquinazoline Pyridones as Potent, Selective, and Orally Efficacious Inhibitors of Receptor Tyrosine Kinase c-Kit.
J.Med.Chem., 51, 2008
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3CPC
 | | Crystal structure of the VEGFR2 kinase domain in complex with a pyridone inhibitor | | Descriptor: | 3-(2-aminoquinazolin-6-yl)-4-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2(1H)-one, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2008-03-31 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of Aryl Aminoquinazoline Pyridones as Potent, Selective, and Orally Efficacious Inhibitors of Receptor Tyrosine Kinase c-Kit.
J.Med.Chem., 51, 2008
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3EWH
 | | Crystal structure of the VEGFR2 kinase domain in complex with a pyridyl-pyrimidine benzimidazole inhibitor | | Descriptor: | 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 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2008-10-15 | | Release date: | 2009-08-25 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Pyridyl-pyrimidine benzimidazole derivatives as potent, selective, and orally bioavailable inhibitors of Tie-2 kinase.
Bioorg.Med.Chem.Lett., 19, 2009
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3CP9
 | | Crystal structure of the VEGFR2 kinase domain in complex with a pyridone inhibitor | | Descriptor: | 3-(2-aminoquinazolin-6-yl)-1-(3,3-dimethylindolin-6-yl)-4-methylpyridin-2(1H)-one, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2008-03-31 | | Release date: | 2008-06-17 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of Aryl Aminoquinazoline Pyridones as Potent, Selective, and Orally Efficacious Inhibitors of Receptor Tyrosine Kinase c-Kit.
J.Med.Chem., 51, 2008
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3DTW
 | | Crystal structure of the VEGFR2 kinase domain in complex with a benzisoxazole inhibitor | | Descriptor: | 6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2008-07-16 | | Release date: | 2008-09-09 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Discovery of amido-benzisoxazoles as potent c-Kit inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
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1FZ0
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1FZ1
 | | METHANE MONOOXYGENASE HYDROXYLASE, FORM III OXIDIZED | | Descriptor: | CALCIUM ION, FE (III) ION, FORMIC ACID, ... | | Authors: | Whittington, D.A, Lippard, S.J. | | Deposit date: | 2000-10-03 | | Release date: | 2001-02-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Crystal structures of the soluble methane monooxygenase hydroxylase from Methylococcus capsulatus (Bath) demonstrating geometrical variability at the dinuclear iron active site.
J.Am.Chem.Soc., 123, 2001
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1FZ2
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1FZ7
 | | METHANE MONOOXYGENASE HYDROXYLASE, FORM III SOAKED IN 0.9 M ETHANOL | | Descriptor: | CALCIUM ION, ETHANOL, FE (III) ION, ... | | Authors: | Whittington, D.A, Sazinsky, M.H, Lippard, S.J. | | Deposit date: | 2000-10-03 | | Release date: | 2001-02-28 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | X-ray crystal structure of alcohol products bound at the active site of soluble methane monooxygenase hydroxylase.
J.Am.Chem.Soc., 123, 2001
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1FYZ
 | | METHANE MONOOXYGENASE HYDROXYLASE, FORM II REDUCED BY SOAKING | | Descriptor: | CALCIUM ION, FE (II) ION, METHANE MONOOXYGENASE COMPONENT A, ... | | Authors: | Whittington, D.A, Lippard, S.J. | | Deposit date: | 2000-10-03 | | Release date: | 2001-02-21 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Crystal structures of the soluble methane monooxygenase hydroxylase from Methylococcus capsulatus (Bath) demonstrating geometrical variability at the dinuclear iron active site.
J.Am.Chem.Soc., 123, 2001
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1FZ3
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1FZ5
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1FZ4
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3U6J
 | | Crystal structure of the VEGFR2 kinase domain in complex with a pyrazolone inhibitor | | Descriptor: | N-{4-[(6,7-dimethoxyquinolin-4-yl)oxy]-3-fluorophenyl}-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2011-10-12 | | Release date: | 2012-02-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structure-based design of novel class II c-Met inhibitors: 1. Identification of pyrazolone-based derivatives.
J.Med.Chem., 55, 2012
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1YHC
 | | Crystal structure of Aquifex aeolicus LpxC deacetylase complexed with cacodylate | | Descriptor: | CACODYLATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Hernick, M, Gennadios, H.A, Whittington, D.A, Rusche, K.M, Christianson, D.W, Fierke, C.A. | | Deposit date: | 2005-01-07 | | Release date: | 2005-02-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | UDP-3-O-((R)-3-hydroxymyristoyl)-N-acetylglucosamine Deacetylase Functions through a General Acid-Base Catalyst Pair Mechanism
J.Biol.Chem., 280, 2005
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1YH8
 | | Crystal structure of Aquifex aeolicus LpxC deacetylase complexed with palmitate | | Descriptor: | CHLORIDE ION, PALMITOLEIC ACID, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | | Authors: | Hernick, M, Gennadios, H.A, Whittington, D.A, Rusche, K.M, Christianson, D.W, Fierke, C.A. | | Deposit date: | 2005-01-07 | | Release date: | 2005-02-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | UDP-3-O-((R)-3-hydroxymyristoyl)-N-acetylglucosamine Deacetylase Functions through a General Acid-Base Catalyst Pair Mechanism
J.Biol.Chem., 280, 2005
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2GO4
 | | Crystal structure of Aquifex aeolicus LpxC complexed with TU-514 | | Descriptor: | 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL, CHLORIDE ION, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ... | | Authors: | Gennadios, H.A, Whittington, D.A, Li, X, Fierke, C.A, Christianson, D.W. | | Deposit date: | 2006-04-12 | | Release date: | 2006-07-04 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Mechanistic Inferences from the Binding of Ligands to LpxC, a Metal-Dependent Deacetylase
Biochemistry, 45, 2006
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2GO3
 | | Crystal structure of Aquifex aeolicus LpxC complexed with imidazole. | | Descriptor: | CHLORIDE ION, GLYCEROL, IMIDAZOLE, ... | | Authors: | Gennadios, H.A, Whittington, D.A, Li, X, Fierke, C.A, Christianson, D.W. | | Deposit date: | 2006-04-12 | | Release date: | 2006-07-04 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mechanistic Inferences from the Binding of Ligands to LpxC, a Metal-Dependent Deacetylase
Biochemistry, 45, 2006
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6PGP
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1IHH
 | | 2.4 ANGSTROM CRYSTAL STRUCTURE OF AN OXALIPLATIN 1,2-D(GPG) INTRASTRAND CROSS-LINK IN A DNA DODECAMER DUPLEX | | Descriptor: | 1R,2R-DIAMINOCYCLOHEXANE, 5'-D(*CP*CP*TP*CP*TP*GP*GP*TP*CP*TP*CP*C)-3', 5'-D(*GP*GP*AP*GP*AP*CP*CP*AP*GP*AP*GP*G)-3', ... | | Authors: | Spingler, B, Whittington, D.A, Lippard, S.J. | | Deposit date: | 2001-04-19 | | Release date: | 2001-10-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | 2.4 A crystal structure of an oxaliplatin 1,2-d(GpG) intrastrand cross-link in a DNA dodecamer duplex.
Inorg.Chem., 40, 2001
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