5EWO
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![BU of 5ewo by Molmil](/molmil-images/mine/5ewo) | Crystal structure of the human astrovirus 1 capsid protein spike domain at 0.95-A resolution | Descriptor: | SULFATE ION, Structural protein | Authors: | Bogdanoff, W, York, R.L, Yousefi, P.A, Haile, S, Tripathi, S, DuBois, R.M. | Deposit date: | 2015-11-20 | Release date: | 2015-12-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (0.95 Å) | Cite: | Structural, Mechanistic, and Antigenic Characterization of the Human Astrovirus Capsid. J.Virol., 90, 2015
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2AYG
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5F3E
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![BU of 5f3e by Molmil](/molmil-images/mine/5f3e) | Crystal structure of human KDM4A in complex with compound 54a | Descriptor: | 8-[4-[2-[4-(4-chlorophenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Le Bihan, Y.-V, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.16 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5EZA
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5F37
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![BU of 5f37 by Molmil](/molmil-images/mine/5f37) | Crystal structure of human KDM4A in complex with compound 58 | Descriptor: | 1,2-ETHANEDIOL, 3H-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5F2W
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![BU of 5f2w by Molmil](/molmil-images/mine/5f2w) | Crystal structure of human KDM4A in complex with compound 16 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxamide, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5EWN
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![BU of 5ewn by Molmil](/molmil-images/mine/5ewn) | Crystal structure of the human astrovirus 1 capsid protein core domain at 2.6 A resolution | Descriptor: | CHLORIDE ION, Structural protein | Authors: | York, R.L, Yousefi, P.A, Bogdanoff, W, Haile, S, Tripathi, S, DuBois, R.M. | Deposit date: | 2015-11-20 | Release date: | 2015-12-23 | Last modified: | 2019-12-11 | Method: | X-RAY DIFFRACTION (2.602 Å) | Cite: | Structural, Mechanistic, and Antigenic Characterization of the Human Astrovirus Capsid. J.Virol., 90, 2015
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5F39
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![BU of 5f39 by Molmil](/molmil-images/mine/5f39) | Crystal structure of human KDM4A in complex with compound 37 | Descriptor: | 8-(1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, Lysine-specific demethylase 4A, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5EZE
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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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5EZ9
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5F32
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![BU of 5f32 by Molmil](/molmil-images/mine/5f32) | Crystal structure of human KDM4A in complex with compound 40 | Descriptor: | 1,2-ETHANEDIOL, 8-(2-azanyl-1,3-thiazol-4-yl)-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5F2S
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![BU of 5f2s by Molmil](/molmil-images/mine/5f2s) | Crystal structure of human KDM4A in complex with compound 15 | Descriptor: | 1,2-ETHANEDIOL, 2-(2-azanyl-1,3-thiazol-4-yl)pyridine-4-carboxylic acid, CHLORIDE ION, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5F3C
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![BU of 5f3c by Molmil](/molmil-images/mine/5f3c) | Crystal structure of human KDM4A in complex with compound 52d | Descriptor: | 8-[4-[2-[(4-fluorophenyl)methyl-methyl-amino]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.-V, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5F3G
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![BU of 5f3g by Molmil](/molmil-images/mine/5f3g) | Crystal structure of human KDM4A in complex with compound 53a | Descriptor: | 8-[4-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.-V, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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5EZC
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5F2Y
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![BU of 5f2y by Molmil](/molmil-images/mine/5f2y) | |
5FCY
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![BU of 5fcy by Molmil](/molmil-images/mine/5fcy) | Structure of Anabaena (Nostoc) sp. PCC 7120 Red Carotenoid Protein binding a mixture of carotenoids | Descriptor: | BETA-CAROTENE, Red carotenoid protein (RCP) | Authors: | Sutter, M, Leverrenz, R.L, Kerfeld, C.A. | Deposit date: | 2015-12-15 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.508 Å) | Cite: | Structure, Diversity, and Evolution of a New Family of Soluble Carotenoid-Binding Proteins in Cyanobacteria. Mol Plant, 9, 2016
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3QH9
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![BU of 3qh9 by Molmil](/molmil-images/mine/3qh9) | Human Liprin-beta2 Coiled-Coil | Descriptor: | AMMONIUM ION, GLYCEROL, IODIDE ION, ... | Authors: | Stafford, R.L, Tang, M, Phillips, M.L, Bowie, J.U. | Deposit date: | 2011-01-25 | Release date: | 2011-10-26 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Crystal structure of the central coiled-coil domain from human liprin-beta2 Biochemistry, 50, 2011
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8E80
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![BU of 8e80 by Molmil](/molmil-images/mine/8e80) | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 14 | Descriptor: | 2-[(1r,4r)-2-{(6P)-6-[(6M)-6-(1H-pyrazol-5-yl)-1H-indazol-1-yl]pyrimidin-4-yl}-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol, Serine/threonine-protein kinase Chk1 | Authors: | Palte, R.L. | Deposit date: | 2022-08-25 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease. J.Med.Chem., 65, 2022
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8E81
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![BU of 8e81 by Molmil](/molmil-images/mine/8e81) | Structure of LRRK2-CHK1 10-pt. mutant complex with heteroaryl-1H-indazole LRRK2 inhibitor 25 | Descriptor: | (1S)-1-[(1P)-1-{6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}-1H-indazol-6-yl]spiro[2.2]pentane-1-carbonitrile, Serine/threonine-protein kinase Chk1 | Authors: | Palte, R.L. | Deposit date: | 2022-08-25 | Release date: | 2023-02-22 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery and Optimization of Potent, Selective, and Brain-Penetrant 1-Heteroaryl-1 H -Indazole LRRK2 Kinase Inhibitors for the Treatment of Parkinson's Disease. J.Med.Chem., 65, 2022
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8E5N
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![BU of 8e5n by Molmil](/molmil-images/mine/8e5n) | Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 10 | Descriptor: | 1-{[(3S,4S)-3-(3-fluorophenyl)-4-{[4-(1,3,4-triethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L, Gathiaka, S. | Deposit date: | 2022-08-22 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.538 Å) | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods. Bioorg.Med.Chem.Lett., 84, 2023
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8E5M
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![BU of 8e5m by Molmil](/molmil-images/mine/8e5m) | Structure of ARG1 complex with pyrrolidine-based non-boronic acid inhibitor 6 | Descriptor: | 1-{[(3S,4S)-3-({4-[2-(4-fluorobenzene-1-sulfonyl)ethyl]piperidin-1-yl}methyl)-4-(3-fluorophenyl)pyrrolidin-1-yl]methyl}cyclopentane-1-carboxylic acid, Arginase-1, MANGANESE (II) ION | Authors: | Palte, R.L, Gathiaka, S. | Deposit date: | 2022-08-22 | Release date: | 2023-03-08 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.84 Å) | Cite: | Discovery of non-boronic acid Arginase 1 inhibitors through virtual screening and biophysical methods. Bioorg.Med.Chem.Lett., 84, 2023
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5F3I
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![BU of 5f3i by Molmil](/molmil-images/mine/5f3i) | Crystal structure of human KDM4A in complex with compound 54j | Descriptor: | 8-[4-[2-[4-[3,5-bis(chloranyl)phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.-V, Dempster, S, Westwood, I.M, van Montfort, R.L.M. | Deposit date: | 2015-12-02 | Release date: | 2016-01-20 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.24 Å) | Cite: | 8-Substituted Pyrido[3,4-d]pyrimidin-4(3H)-one Derivatives As Potent, Cell Permeable, KDM4 (JMJD2) and KDM5 (JARID1) Histone Lysine Demethylase Inhibitors. J.Med.Chem., 59, 2016
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3OZ9
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![BU of 3oz9 by Molmil](/molmil-images/mine/3oz9) | |