8VEU
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8VEX
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8VEW
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![BU of 8vew by Molmil](/molmil-images/mine/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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1P42
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![BU of 1p42 by Molmil](/molmil-images/mine/1p42) | Crystal structure of Aquifex aeolicus LpxC Deacetylase (Zinc-Inhibited Form) | Descriptor: | MYRISTIC ACID, UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase, ZINC ION | Authors: | Whittington, D.A, Rusche, K.M, Shin, H, Fierke, C.A, Christianson, D.W. | Deposit date: | 2003-04-21 | Release date: | 2003-06-10 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal Structure of LpxC, a Zinc-Dependent Deacetylase Essential for Endotoxin Biosynthesis Proc.Natl.Acad.Sci.USA, 100, 2003
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4KE1
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![BU of 4ke1 by Molmil](/molmil-images/mine/4ke1) | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 19 | Descriptor: | (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione, Beta-Secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M, Li, V. | Deposit date: | 2013-04-25 | Release date: | 2013-07-03 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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4KE0
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![BU of 4ke0 by Molmil](/molmil-images/mine/4ke0) | Crystal structure of BACE1 in complex with hydroxyethylamine-macrocyclic inhibitor 13 | Descriptor: | (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[10.3.1]hexadeca-1(16),12,14-trien-5-one, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M, Li, V. | Deposit date: | 2013-04-25 | Release date: | 2013-07-03 | Last modified: | 2013-07-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23, 2013
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5I3V
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![BU of 5i3v by Molmil](/molmil-images/mine/5i3v) | Crystal structure of BACE1 in complex with aminoquinoline compound 1 | Descriptor: | (2R)-3-[2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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5I3X
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![BU of 5i3x by Molmil](/molmil-images/mine/5i3x) | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 6 | Descriptor: | 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 | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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5I3W
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3IDP
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![BU of 3idp by Molmil](/molmil-images/mine/3idp) | B-Raf V600E kinase domain in complex with an aminoisoquinoline inhibitor | Descriptor: | 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 | Authors: | Whittington, D.A, Epstein, L.F. | Deposit date: | 2009-07-21 | Release date: | 2009-10-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Selective inhibitors of the mutant B-raf pathway: discovery of a potent and orally bioavailable aminoisoquinoline. J.Med.Chem., 52, 2009
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5I3Y
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![BU of 5i3y by Molmil](/molmil-images/mine/5i3y) | Crystal structure of BACE1 in complex with aminoquinoline inhibitor 9 | Descriptor: | 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 | Authors: | Whittington, D.A, Long, A.M. | Deposit date: | 2016-02-11 | Release date: | 2016-03-30 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Fragment-Linking Approach Using (19)F NMR Spectroscopy To Obtain Highly Potent and Selective Inhibitors of beta-Secretase. J.Med.Chem., 59, 2016
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2QU6
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![BU of 2qu6 by Molmil](/molmil-images/mine/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
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![BU of 2qu5 by Molmil](/molmil-images/mine/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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2P2I
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![BU of 2p2i by Molmil](/molmil-images/mine/2p2i) | Crystal structure of the VEGFR2 kinase domain in complex with a nicotinamide inhibitor | Descriptor: | N-(4-phenoxyphenyl)-2-[(pyridin-4-ylmethyl)amino]nicotinamide, Vascular endothelial growth factor receptor 2 | Authors: | Whittington, D.A, Kim, J.L, Long, A.M, Rose, P, Gu, Y, Zhao, H. | Deposit date: | 2007-03-07 | Release date: | 2007-03-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Evolution of a Highly Selective and Potent 2-(Pyridin-2-yl)-1,3,5-triazine Tie-2 Kinase Inhibitor J.Med.Chem., 50, 2007
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2P2H
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![BU of 2p2h by Molmil](/molmil-images/mine/2p2h) | Crystal structure of the VEGFR2 kinase domain in complex with a pyridinyl-triazine inhibitor | Descriptor: | 4-(2-anilinopyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine, Vascular endothelial growth factor receptor 2 | Authors: | Whittington, D.A, Kim, J.L, Long, A.M, Rose, P, Gu, Y, Zhao, H. | Deposit date: | 2007-03-07 | Release date: | 2007-03-20 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Evolution of a Highly Selective and Potent 2-(Pyridin-2-yl)-1,3,5-triazine Tie-2 Kinase Inhibitor J.Med.Chem., 50, 2007
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2RL5
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![BU of 2rl5 by Molmil](/molmil-images/mine/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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3QK0
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![BU of 3qk0 by Molmil](/molmil-images/mine/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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3QJZ
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![BU of 3qjz by Molmil](/molmil-images/mine/3qjz) | Crystal structure of PI3K-gamma in complex with benzothiazole 1 | Descriptor: | 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 | 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 (2.9 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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1N23
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![BU of 1n23 by Molmil](/molmil-images/mine/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
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![BU of 1n24 by Molmil](/molmil-images/mine/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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1N1Z
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![BU of 1n1z by Molmil](/molmil-images/mine/1n1z) | (+)-Bornyl Diphosphate Synthase: Complex with Mg and pyrophosphate | Descriptor: | (+)-bornyl diphosphate synthase, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 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
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![BU of 1n21 by Molmil](/molmil-images/mine/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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1N20
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![BU of 1n20 by Molmil](/molmil-images/mine/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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1N1B
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![BU of 1n1b by Molmil](/molmil-images/mine/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
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![BU of 1n22 by Molmil](/molmil-images/mine/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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