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PDB: 117 results

8VEU
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BU of 8veu by Molmil
Crystal structure of PRMT5:MEP50 in complex with MTA and oxamide compound 23
Descriptor: 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ...
Authors:Whittington, D.A.
Deposit date:2023-12-20
Release date:2024-04-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.46 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
8VEX
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BU of 8vex by Molmil
Crystal structure of PRMT5:MEP50 in complex with MTA and oxamide compound 28
Descriptor: 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, GLYCEROL, ...
Authors:Whittington, D.A.
Deposit date:2023-12-20
Release date:2024-04-24
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.79 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
8VEW
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BU of 8vew by Molmil
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
1P42
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BU of 1p42 by Molmil
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
4KE1
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BU of 4ke1 by Molmil
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
4KE0
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BU of 4ke0 by Molmil
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
5I3V
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BU of 5i3v by Molmil
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
5I3X
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BU of 5i3x by Molmil
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
5I3W
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BU of 5i3w by Molmil
Crystal structure of BACE1 in complex with 2-aminooxazoline-3-azaxanthene inhibitor 2
Descriptor: Beta-secretase 1, GLYCEROL, IODIDE ION, ...
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
3IDP
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BU of 3idp by Molmil
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
5I3Y
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BU of 5i3y by Molmil
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
2QU6
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BU of 2qu6 by Molmil
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
2QU5
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BU of 2qu5 by Molmil
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
2P2I
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BU of 2p2i by Molmil
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
2P2H
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BU of 2p2h by Molmil
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
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
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
3QK0
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BU of 3qk0 by Molmil
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
3QJZ
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BU of 3qjz by Molmil
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
1N23
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BU of 1n23 by Molmil
(+)-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
1N24
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BU of 1n24 by Molmil
(+)-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
1N1Z
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BU of 1n1z by Molmil
(+)-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
1N21
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BU of 1n21 by Molmil
(+)-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
1N20
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BU of 1n20 by Molmil
(+)-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
1N1B
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BU of 1n1b by Molmil
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
1N22
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BU of 1n22 by Molmil
(+)-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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