8VEY
 
 | | Crystal structure of PRMT5:MEP50 in complex with MTA and TNG908 | | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, ... | | Authors: | Whittington, D.A. | | Deposit date: | 2023-12-20 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers.
J.Med.Chem., 67, 2024
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5FD2
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4XKX
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-azaxanthene inhibitor 28 | | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-(2-fluoropyridin-4-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2015-01-12 | | Release date: | 2015-02-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Development of 2-aminooxazoline 3-azaxanthenes as orally efficacious beta-secretase inhibitors for the potential treatment of Alzheimer's disease.
Bioorg.Med.Chem.Lett., 25, 2015
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4XMO
 | | Crystal structure of c-Met in complex with (R)-5-(8-fluoro-3-(1-fluoro-1-(3-methoxyquinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole | | Descriptor: | 6-{(1R)-1-fluoro-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-methoxyquinoline, Hepatocyte growth factor receptor | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2015-01-14 | | Release date: | 2015-03-11 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of Potent and Selective 8-Fluorotriazolopyridine c-Met Inhibitors.
J.Med.Chem., 58, 2015
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8VEU
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8VEW
 | | Crystal structure of PRMT5:MEP50 in complex with MTA and oxamide compound 24 | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, 5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide, CHLORIDE ION, ... | | Authors: | Whittington, D.A. | | Deposit date: | 2023-12-20 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers.
J.Med.Chem., 67, 2024
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8VEO
 | | Crystal structure of PRMT5:MEP50 in complex with MTA | | Descriptor: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Whittington, D.A. | | Deposit date: | 2023-12-20 | | Release date: | 2024-04-24 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with MTAP -Deleted Cancers.
J.Med.Chem., 67, 2024
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8VEX
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8VET
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2RL5
 | | Crystal structure of the VEGFR2 kinase domain in complex with a 2,3-dihydro-1,4-benzoxazine inhibitor | | Descriptor: | N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Long, A.M, Rose, P, Zhao, H. | | Deposit date: | 2007-10-18 | | Release date: | 2008-04-08 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Novel 2,3-dihydro-1,4-benzoxazines as potent and orally bioavailable inhibitors of tumor-driven angiogenesis.
J.Med.Chem., 51, 2008
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4XYF
 | | Crystal structure of c-Met in complex with (S)-5-(8-fluoro-3-(1-(3-(2-methoxyethoxy)quinolin-6-yl)ethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-methylisoxazole | | Descriptor: | 6-{(1S)-1-[8-fluoro-6-(3-methyl-1,2-oxazol-5-yl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}-3-(2-methoxyethoxy)quinoline, Hepatocyte growth factor receptor | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2015-02-02 | | Release date: | 2015-03-11 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of Potent and Selective 8-Fluorotriazolopyridine c-Met Inhibitors.
J.Med.Chem., 58, 2015
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5KAE
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1RJ6
 | | Crystal Structure of the Extracellular Domain of Murine Carbonic Anhydrase XIV in Complex with Acetazolamide | | Descriptor: | 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, ... | | 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: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.9 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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4WWP
 | | Crystal structure of human PI3K-gamma in complex with pyridinylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine | | Descriptor: | GLYCEROL, N-{(1S)-1-[8-chloro-2-(2-methylpyridin-3-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, ... | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2014-11-11 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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4WTU
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 3-aza-4-fluoro-xanthene inhibitor 22 | | Descriptor: | (5S)-3-(5,6-dihydro-2H-pyran-3-yl)-1-fluoro-7-(2-fluoropyridin-3-yl)spiro[chromeno[2,3-c]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2014-10-30 | | Release date: | 2015-03-04 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An Orally Available BACE1 Inhibitor That Affords Robust CNS A beta Reduction without Cardiovascular Liabilities.
Acs Med.Chem.Lett., 6, 2015
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4WWN
 | | Crystal structure of human PI3K-gamma in complex with (S)-N-(1-(7-fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine AMG319 inhibitor | | Descriptor: | N-{(1S)-1-[7-fluoro-2-(pyridin-2-yl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2014-11-11 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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4WWO
 | | Crystal structure of human PI3K-gamma in complex with phenylquinoline inhibitor N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine | | Descriptor: | N-{(1S)-1-[8-chloro-2-(3-fluorophenyl)quinolin-3-yl]ethyl}-9H-purin-6-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform, SULFATE ION | | Authors: | Whittington, D.A, Tang, J, Yakowec, P. | | Deposit date: | 2014-11-11 | | Release date: | 2014-12-17 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery and in Vivo Evaluation of (S)-N-(1-(7-Fluoro-2-(pyridin-2-yl)quinolin-3-yl)ethyl)-9H-purin-6-amine (AMG319) and Related PI3K delta Inhibitors for Inflammation and Autoimmune Disease.
J.Med.Chem., 58, 2015
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2QU6
 | | Crystal structure of the VEGFR2 kinase domain in complex with a benzoxazole inhibitor | | Descriptor: | 4-({2-[(4-chloro-3-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}phenyl)amino]-1,3-benzoxazol-5-yl}oxy)-N-methylpyridine-2-carboxamide, SULFATE ION, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Kim, J.L, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2007-08-03 | | Release date: | 2007-09-25 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Design, Synthesis, and Evaluation of Orally Active Benzimidazoles and Benzoxazoles as Vascular Endothelial Growth Factor-2 Receptor Tyrosine Kinase Inhibitors.
J.Med.Chem., 50, 2007
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2QU5
 | | Crystal structure of the VEGFR2 kinase domain in complex with a benzimidazole inhibitor | | Descriptor: | 4-[[2-[[4-chloro-3-(trifluoromethyl)phenyl]amino]-3H-benzimidazol-5-yl]oxy]-N-methyl-pyridine-2-carboxamide, Vascular endothelial growth factor receptor 2 | | Authors: | Whittington, D.A, Kim, J.L, Long, A.M, Rose, P, Gu, Y, Zhao, H. | | Deposit date: | 2007-08-03 | | Release date: | 2007-09-25 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Design, Synthesis, and Evaluation of Orally Active Benzimidazoles and Benzoxazoles as Vascular Endothelial Growth Factor-2 Receptor Tyrosine Kinase Inhibitors.
J.Med.Chem., 50, 2007
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1N1B
 | | Crystal Structure of (+)-Bornyl Diphosphate Synthase from Sage | | Descriptor: | (+)-bornyl diphosphate synthase, MAGNESIUM ION, MERCURY (II) ION | | Authors: | Whittington, D.A, Wise, M.L, Urbansky, M, Coates, R.M, Croteau, R.B, Christianson, D.W. | | Deposit date: | 2002-10-17 | | Release date: | 2002-11-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Bornyl Diphosphate Synthase: Structure and Strategy for Carbocation Manipulation by a Terpenoid Cyclase
Proc.Natl.Acad.Sci.USA, 99, 2002
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1N22
 | | (+)-Bornyl Diphosphate Synthase: Complex with Mg, pyrophosphate, and (4R)-7-aza-7,8-dihydrolimonene | | Descriptor: | (+)-bornyl diphosphate synthase, (1R)-DIMETHYL-(4-METHYL-CYCLOHEX-3-ENYL)-AMINE, MAGNESIUM ION, ... | | Authors: | Whittington, D.A, Wise, M.L, Urbansky, M, Coates, R.M, Croteau, R.B, Christianson, D.W. | | Deposit date: | 2002-10-21 | | Release date: | 2002-11-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Bornyl diphosphate synthase: Structure and strategy for carbocation manipulation by a terpenoid cyclase
Proc.Natl.Acad.Sci.USA, 99, 2002
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1N20
 | | (+)-Bornyl Diphosphate Synthase: Complex with Mg and 3-aza-2,3-dihydrogeranyl diphosphate | | Descriptor: | (+)-bornyl diphosphate synthase, 2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Whittington, D.A, Wise, M.L, Urbansky, M, Coates, R.M, Croteau, R.B, Christianson, D.W. | | Deposit date: | 2002-10-21 | | Release date: | 2002-11-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Bornyl Diphosphate Synthase: Structure and Strategy for Carbocation Manipulation by a Terpenoid Cyclase
Proc.Natl.Acad.Sci.USA, 99, 2002
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1N23
 | | (+)-Bornyl diphosphate synthase: Complex with Mg, pyrophosphate, and (1R,4S)-2-azabornane | | Descriptor: | (+)-bornyl diphosphate synthase, (1R,4S)-2-AZABORNANE, MAGNESIUM ION, ... | | Authors: | Whittington, D.A, Wise, M.L, Urbansky, M, Coates, R.M, Croteau, R.B, Christianson, D.W. | | Deposit date: | 2002-10-21 | | Release date: | 2002-11-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Bornyl diphosphate synthase: Structure and strategy for carbocation manipulation by a terpenoid cyclase
Proc.Natl.Acad.Sci.USA, 99, 2002
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1N24
 | | (+)-Bornyl diphosphate synthase: Complex with Mg and product | | Descriptor: | (+)-BORNYL DIPHOSPHATE, (+)-bornyl diphosphate synthase, MAGNESIUM ION | | Authors: | Whittington, D.A, Wise, M.L, Urbansky, M, Coates, R.M, Croteau, R.B, Christianson, D.W. | | Deposit date: | 2002-10-21 | | Release date: | 2002-11-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Bornyl diphosphate synthase: Structure and strategy for carbocation manipulation by a terpenoid cyclase
Proc.Natl.Acad.Sci.USA, 99, 2002
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1N21
 | | (+)-Bornyl Diphosphate Synthase: Cocrystal with Mg and 3-aza-2,3-dihydrogeranyl diphosphate | | Descriptor: | (+)-bornyl diphosphate synthase, 2-[METHYL-(4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE, MAGNESIUM ION | | Authors: | Whittington, D.A, Wise, M.L, Urbansky, M, Coates, R.M, Croteau, R.B, Christianson, D.W. | | Deposit date: | 2002-10-21 | | Release date: | 2002-11-27 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Bornyl diphosphate synthase: Structure and strategy for carbocation manipulation by a terpenoid synthase
Proc.Natl.Acad.Sci.USA, 99, 2002
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