4UWK
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![BU of 4uwk by Molmil](/molmil-images/mine/4uwk) | Discovery of (2S)-8-((3R)-3-Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one: a Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors | Descriptor: | (2S)-1-[(5-chloro-2-thienyl)methyl]-8-[(3R,5R)-3,5-dimethylmorpholin-4-yl]-2-(trifluoromethyl)-3,4-dihydro-2H-pyrimido[1,2-a]pyrimidin-6-one, GLYCEROL, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3, ... | Authors: | Pasquier, B, El-Ahmad, Y, Filoche-Romme, B, Dureuil, C, Fassy, F, Abecassis, P.Y, Mathieu, M, Bertrand, T, Benard, T, Barriere, C, ElBatti, S, Letallec, J.P, Sonnefraud, V, Brollo, M, Delbarre, L, Loyau, V, Pilorge, F, Bertin, L, Richepin, P, Arigon, J, Labrosse, J.R, Clement, J, Durand, F, Combet, R, Perraut, P, Leroy, V, Gay, F, Lefrancois, D, Bretin, F, Marquette, J.P, Michot, N, Caron, A, Castell, C, Schio, L, McCort, G, Goulaouic, H, Garcia-Echeverria, C, Ronan, B. | Deposit date: | 2014-08-12 | Release date: | 2014-11-26 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery of (2S)-8-[(3R)-3-Methylmorpholin-4-Yl]-1-(3-Methyl-2-Oxo-Butyl)-2-(Trifluoromethyl)-3,4-Dihydro-2H-Pyrimido[1,2-A]Pyrimidin-6-One: A Novel Potent and Selective Inhibitor of Vps34 for the Treatment of Solid Tumors. J.Med.Chem., 58, 2015
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4V0W
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![BU of 4v0w by Molmil](/molmil-images/mine/4v0w) | The crystal structure of mouse PP1G in complex with truncated human PPP1R15B (631-669) | Descriptor: | MANGANESE (II) ION, PROTEIN PHOSPHATASE 1 REGULATORY SUBUNIT 15B, SERINE/THREONINE-PROTEIN PHOSPHATASE PP1-GAMMA CATALYTIC SUBUNIT | Authors: | Chen, R, Yan, Y, Casado, A.C, Ron, D, Read, R.J. | Deposit date: | 2014-09-18 | Release date: | 2015-03-25 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | G-actin provides substrate-specificity to eukaryotic initiation factor 2 alpha holophosphatases. Elife, 4, 2015
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4UUT
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4USK
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![BU of 4usk by Molmil](/molmil-images/mine/4usk) | Unravelling the B. pseudomallei heptokinase WcbL: from Structure to Drug Discovery. | Descriptor: | CHLORIDE ION, DIMETHYL SULFOXIDE, PUTATIVE SUGAR KINASE, ... | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | Deposit date: | 2014-07-09 | Release date: | 2016-01-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. Chem.Biol., 22, 2015
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4V04
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![BU of 4v04 by Molmil](/molmil-images/mine/4v04) | FGFR1 in complex with ponatinib. | Descriptor: | 1,2-ETHANEDIOL, 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam ide, FIBROBLAST GROWTH FACTOR RECEPTOR 1 (FMS-RELATED TYROSINE KINASE 2, ... | Authors: | Tucker, J, Klein, T, Breed, J, Breeze, A, Overman, R, Phillips, C, Norman, R.A. | Deposit date: | 2014-09-10 | Release date: | 2014-12-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Structural Insights Into Fgfr Kinase Isoform Selectivity: Diverse Binding Modes of Azd4547 and Ponatinib in Complex with Fgfr1 and Fgfr4 Structure, 22, 2014
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4UVV
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![BU of 4uvv by Molmil](/molmil-images/mine/4uvv) | Crystal structure of human tankyrase 2 in complex with 3-(4- chlorophenyl)-5-methyl-1,2-dihydroisoquinolin-1-one | Descriptor: | 3-(4-chlorophenyl)-5-methylisoquinolin-1(2H)-one, GLYCEROL, SULFATE ION, ... | Authors: | Haikarainen, T, Narwal, M, Lehtio, L. | Deposit date: | 2014-08-08 | Release date: | 2015-07-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploration of the Nicotinamide-Binding Site of the Tankyrases, Identifying 3-Arylisoquinolin-1-Ones as Potent and Selective Inhibitors in Vitro. Bioorg.Med.Chem., 23, 2015
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4W1P
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![BU of 4w1p by Molmil](/molmil-images/mine/4w1p) | KINETIC CRYSTALLOGRAPHY OF ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 5.54 MGy TEMP 150K | Descriptor: | DIETHYL HYDROGEN PHOSPHATE, E3 | Authors: | Jackson, C.J, Carr, P.D, Weik, M, Huber, T, Meirelles, T, Correy, G. | Deposit date: | 2014-08-14 | Release date: | 2015-08-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography Structure, 24, 2016
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4W1Q
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![BU of 4w1q by Molmil](/molmil-images/mine/4w1q) | KINETIC CRYSTALLOGRAPHY OF ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 7.39 MGy TEMP 150K | Descriptor: | DIETHYL HYDROGEN PHOSPHATE, E3 | Authors: | Jackson, C.J, Carr, P.D, Weik, M, Huber, T, Meirelles, T, Correy, G. | Deposit date: | 2014-08-14 | Release date: | 2015-08-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.12 Å) | Cite: | Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography Structure, 24, 2016
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4UXV
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![BU of 4uxv by Molmil](/molmil-images/mine/4uxv) | Cytoplasmic domain of bacterial cell division protein EzrA | Descriptor: | SEPTATION RING FORMATION REGULATOR EZRA | Authors: | Cleverley, R.M, Barrett, J.R, Basle, A, Khai-Bui, N, Hewitt, L, Solovyova, A, Xu, Z, Daniela, R.A, Dixon, N.E, Harry, E.J, Oakley, A.J, Vollmer, W, Lewis, R.J. | Deposit date: | 2014-08-27 | Release date: | 2014-10-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.961 Å) | Cite: | Structure and Function of a Spectrin-Like Regulator of Bacterial Cytokinesis. Nat.Commun., 5, 2014
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4W1S
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![BU of 4w1s by Molmil](/molmil-images/mine/4w1s) | KINETIC CRYSTALLOGRAPHY OF ALPHA_E7-CARBOXYLESTERSE FROM LUCILLA CUPRINA - ABSORBED X-RAY DOSE 11.09 MGy TEMP 150K | Descriptor: | DIETHYL HYDROGEN PHOSPHATE, E3 | Authors: | jackson, C.j, carr, p.d, weik, m, huber, t, meirelles, t, correy, g. | Deposit date: | 2014-08-14 | Release date: | 2015-08-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Mapping the Accessible Conformational Landscape of an Insect Carboxylesterase Using Conformational Ensemble Analysis and Kinetic Crystallography Structure, 24, 2016
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4V0K
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4V1P
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![BU of 4v1p by Molmil](/molmil-images/mine/4v1p) | BTN3 Structure | Descriptor: | BUTYROPHILIN SUBFAMILY 3 MEMBER A1 | Authors: | James, L.C. | Deposit date: | 2014-09-30 | Release date: | 2015-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Activation of Human Gammadelta T Cells by Cytosolic Interactions of Btn3A1 with Soluble Phosphoantigens and the Cytoskeletal Adaptor Periplakin. J.Immunol., 194, 2015
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4V30
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4V3V
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![BU of 4v3v by Molmil](/molmil-images/mine/4v3v) | Structure of rat neuronal nitric oxide synthase heme domain in complex with N-(2-(1H-imidazol-1-yl)-4-pyrimidylmethyl)-3-(3- fluorophenyl)propan-1-amine | Descriptor: | 3-(3-fluorophenyl)-N-{[2-(1H-imidazol-1-yl)pyrimidin-4-yl]methyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2014-10-20 | Release date: | 2014-12-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.06 Å) | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
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3MNS
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![BU of 3mns by Molmil](/molmil-images/mine/3mns) | Investigation of global and local effects of radiation damage on porcine pancreatic elastase. Third stage of radiation damage | Descriptor: | Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION | Authors: | Petrova, T, Ginell, S, Kim, Y, Joachimiak, G, Joachimiak, A. | Deposit date: | 2010-04-22 | Release date: | 2010-05-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.497 Å) | Cite: | X-ray-induced deterioration of disulfide bridges at atomic resolution. Acta Crystallogr.,Sect.D, 66, 2010
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4URM
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![BU of 4urm by Molmil](/molmil-images/mine/4urm) | Crystal Structure of Staph GyraseB 24kDa in complex with Kibdelomycin | Descriptor: | (1R,4aS,5S,6S,8aR)-5-{[(5S)-1-(3-O-acetyl-4-O-carbamoyl-6-deoxy-2-O-methyl-alpha-L-talopyranosyl)-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]carbonyl}-6-methyl-4-methylidene-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl 2,6-dideoxy-3-C-[(1S)-1-{[(3,4-dichloro-5-methyl-1H-pyrrol-2-yl)carbonyl]amino}ethyl]-beta-D-ribo-hexopyranoside, DNA GYRASE SUBUNIT B | Authors: | Lu, J, Patel, S, Sharma, N, Soisson, S, Kishii, R, Takei, M, Fukuda, Y, Lumb, K.J, Singh, S.B. | Deposit date: | 2014-06-30 | Release date: | 2014-07-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.94 Å) | Cite: | Structures of Kibdelomycin Bound to Staphylococcus Aureus Gyrb and Pare Showed a Novel U-Shaped Binding Mode. Acs Chem.Biol., 9, 2014
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4UTG
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![BU of 4utg by Molmil](/molmil-images/mine/4utg) | Burkholderia pseudomallei heptokinase WcbL,AMPPNP (ATP analogue) complex. | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MAGNESIUM ION, ... | Authors: | Vivoli, M, Isupov, M.N, Nicholas, R, Hill, A, Scott, A, Kosma, P, Prior, J, Harmer, N.J. | Deposit date: | 2014-07-21 | Release date: | 2016-01-13 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Unraveling the B.Pseudomallei Heptokinase Wcbl: From Structure to Drug Discovery. Chem.Biol., 22, 2015
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3MO6
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![BU of 3mo6 by Molmil](/molmil-images/mine/3mo6) | Investigation of global and local effects of radiation damage on porcine pancreatic elastase. Sixth stage of radiation damage | Descriptor: | Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION | Authors: | Petrova, T, Ginell, S, Kim, Y, Joachimiak, G, Joachimiak, A. | Deposit date: | 2010-04-22 | Release date: | 2010-05-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | X-ray-induced deterioration of disulfide bridges at atomic resolution. Acta Crystallogr.,Sect.D, 66, 2010
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3MOC
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![BU of 3moc by Molmil](/molmil-images/mine/3moc) | Investigation of global and local effects of radiation damage on porcine pancreatic elastase. Eighth stage of radiation damage | Descriptor: | Chymotrypsin-like elastase family member 1, SODIUM ION, SULFATE ION | Authors: | Petrova, T, Ginell, S, Kim, Y, Joachimiak, G, Joachimiak, A. | Deposit date: | 2010-04-22 | Release date: | 2010-05-05 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | X-ray-induced deterioration of disulfide bridges at atomic resolution. Acta Crystallogr.,Sect.D, 66, 2010
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4UX4
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![BU of 4ux4 by Molmil](/molmil-images/mine/4ux4) | Crystal structure of human tankyrase 2 in complex with 1-methyl-7-(4- methylphenyl)-5-oxo-5,6-dihydro-1,6-naphthyridin-1-ium | Descriptor: | (1S)-1-methyl-7-(4-methylphenyl)-5-oxo-1,5-dihydro-1,6-naphthyridin-1-ium, GLYCEROL, SULFATE ION, ... | Authors: | Haikarainen, T, Lehtio, L. | Deposit date: | 2014-08-19 | Release date: | 2015-06-10 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Based Design, Synthesis and Evaluation in Vitro of Arylnaphthyridinones, Arylpyridopyrimidinones and Their Tetrahydro Derivatives as Inhibitors of the Tankyrases. Bioorg.Med.Chem., 23, 2015
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4V32
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![BU of 4v32 by Molmil](/molmil-images/mine/4v32) | Cereblon isoform 4 from Magnetospirillum gryphiswaldense in complex with Thalidomide, Y101F mutant | Descriptor: | CEREBLON ISOFORM 4, S-Thalidomide, ZINC ION | Authors: | Hartmann, M.D, Lupas, A.N, Hernandez Alvarez, B. | Deposit date: | 2014-10-15 | Release date: | 2014-12-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Thalidomide Mimics Uridine Binding to an Aromatic Cage in Cereblon. J.Struct.Biol., 188, 2014
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4V3Y
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![BU of 4v3y by Molmil](/molmil-images/mine/4v3y) | Structure of rat neuronal nitric oxide synthase heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(3- chlorophenyl)propan-1-amine | Descriptor: | 3-(3-chlorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}propan-1-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2014-10-20 | Release date: | 2014-12-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.962 Å) | Cite: | Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase. J.Med.Chem., 58, 2015
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4UR1
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![BU of 4ur1 by Molmil](/molmil-images/mine/4ur1) | Crystal structure of the PCE reductive dehalogenase from S. multivorans in complex with dibromoethene | Descriptor: | BENZAMIDINE, CIS-DIBROMOETHENE, GLYCEROL, ... | Authors: | Bommer, M, Kunze, C, Fesseler, J, Schubert, T, Diekert, G, Dobbek, H. | Deposit date: | 2014-06-25 | Release date: | 2014-10-15 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.649 Å) | Cite: | Structural Basis for Organohalide Respiration. Science, 346, 2014
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4USD
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![BU of 4usd by Molmil](/molmil-images/mine/4usd) | Human STK10 (LOK) with SB-633825 | Descriptor: | 4-{5-(6-methoxynaphthalen-2-yl)-1-methyl-2-[2-methyl-4-(methylsulfonyl)phenyl]-1H-imidazol-4-yl}pyridine, SERINE/THREONINE-PROTEIN KINASE 10 | Authors: | Elkins, J.M, Salah, E, Szklarz, M, von Delft, F, Canning, P, Raynor, J, Bountra, C, Edwards, A.M, Knapp, S. | Deposit date: | 2014-07-07 | Release date: | 2015-07-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Comprehensive Characterization of the Published Kinase Inhibitor Set. Nat.Biotechnol., 34, 2016
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4UTJ
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