1LVJ
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![BU of 1lvj by Molmil](/molmil-images/mine/1lvj) | |
4YKN
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![BU of 4ykn by Molmil](/molmil-images/mine/4ykn) | Pi3K alpha lipid kinase with Active Site Inhibitor | Descriptor: | 3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha,Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform fusion protein | Authors: | Elkins, P.A. | Deposit date: | 2015-03-04 | Release date: | 2015-06-17 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Discovery of a Potent Class of PI3K alpha Inhibitors with Unique Binding Mode via Encoded Library Technology (ELT). Acs Med.Chem.Lett., 6, 2015
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4X8C
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![BU of 4x8c by Molmil](/molmil-images/mine/4x8c) | Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK147 | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, [(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]{2-[1-(cyclopropylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methyl-1H-benzimidazol-5-yl}methanone | Authors: | Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J. | Deposit date: | 2014-12-10 | Release date: | 2015-01-28 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat.Chem.Biol., 11, 2015
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4X8G
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![BU of 4x8g by Molmil](/molmil-images/mine/4x8g) | Crystal structure of human peptidylarginine deiminase type4 (PAD4) in complex with GSK199 | Descriptor: | CALCIUM ION, Protein-arginine deiminase type-4, [(3R)-3-aminopiperidin-1-yl][2-(1-ethyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-7-methoxy-1-methyl-1H-benzimidazol-5-yl]methanone | Authors: | Lewis, H.D, Bax, B.D, Chung, C.-W, Polyakova, O, Thorpe, J. | Deposit date: | 2014-12-10 | Release date: | 2015-01-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.29 Å) | Cite: | Inhibition of PAD4 activity is sufficient to disrupt mouse and human NET formation. Nat.Chem.Biol., 11, 2015
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3PWY
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![BU of 3pwy by Molmil](/molmil-images/mine/3pwy) | Crystal structure of an extender (SPD28345)-modified human PDK1 complex 2 | Descriptor: | 3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide | Authors: | Elling, R.A, Penny, D.M, Simmons, R.L, Erlanson, D.A, Romanowski, M.J. | Deposit date: | 2010-12-09 | Release date: | 2011-04-20 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery. Bioorg.Med.Chem.Lett., 21, 2011
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3QC4
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![BU of 3qc4 by Molmil](/molmil-images/mine/3qc4) | PDK1 in complex with DFG-OUT inhibitor xxx | Descriptor: | 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide, 3-phosphoinositide-dependent protein kinase 1 | Authors: | Arndt, J.W. | Deposit date: | 2011-01-15 | Release date: | 2011-04-20 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery. Bioorg.Med.Chem.Lett., 21, 2011
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4JT8
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![BU of 4jt8 by Molmil](/molmil-images/mine/4jt8) | Crystal Structure of human SIRT3 with ELT inhibitor 28 [4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide[ | Descriptor: | 4-(4-{2-[(2,2-dimethylpropanoyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ... | Authors: | Dai, H. | Deposit date: | 2013-03-22 | Release date: | 2013-04-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
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2ZJL
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![BU of 2zjl by Molmil](/molmil-images/mine/2zjl) | Crystal structure of the human BACE1 catalytic domain in complex with N-[1-(5-bromo-2,3-dimethoxy-benzyl)-piperidin-4-yl]-4-mercapto-butyramide | Descriptor: | Beta-secretase 1, N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide | Authors: | Randal, M, Lam, M.B, Lu, W, Romanowski, M.J. | Deposit date: | 2008-03-07 | Release date: | 2009-01-20 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Fragment-based discovery of novel BACE1 inhibitors using Tethering technology To be Published
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2ZJM
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![BU of 2zjm by Molmil](/molmil-images/mine/2zjm) | |
2ZJI
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![BU of 2zji by Molmil](/molmil-images/mine/2zji) | |
2ZJN
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![BU of 2zjn by Molmil](/molmil-images/mine/2zjn) | |
2ZJH
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![BU of 2zjh by Molmil](/molmil-images/mine/2zjh) | |
4JT9
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![BU of 4jt9 by Molmil](/molmil-images/mine/4jt9) | Crystal Structure of human SIRT3 with ELT inhibitor 3 [14-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide] | Descriptor: | 4-(4-{2-[(methylsulfonyl)amino]ethyl}piperidin-1-yl)thieno[3,2-d]pyrimidine-6-carboxamide, GLYCEROL, NAD-dependent protein deacetylase sirtuin-3, ... | Authors: | Dai, H. | Deposit date: | 2013-03-22 | Release date: | 2013-04-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
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2ZJK
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![BU of 2zjk by Molmil](/molmil-images/mine/2zjk) | |
4JSR
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![BU of 4jsr by Molmil](/molmil-images/mine/4jsr) | Crystal Structure of human SIRT3 with ELT inhibitor 11c [N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide] | Descriptor: | N-{2-[1-(6-carbamoylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]ethyl}-N'-ethylthiophene-2,5-dicarboxamide, NAD-dependent protein deacetylase sirtuin-3, mitochondrial, ... | Authors: | Dai, H. | Deposit date: | 2013-03-22 | Release date: | 2013-04-24 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Discovery of Thieno[3,2-d]pyrimidine-6-carboxamides as Potent Inhibitors of SIRT1, SIRT2, and SIRT3. J.Med.Chem., 56, 2013
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2ZJJ
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![BU of 2zjj by Molmil](/molmil-images/mine/2zjj) | |