6UWY
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![BU of 6uwy by Molmil](/molmil-images/mine/6uwy) | DYRK1A bound to a harmine derivative | Descriptor: | 4-(7-methoxy-1-methyl-9H-beta-carbolin-9-yl)butanamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A, TETRAETHYLENE GLYCOL | Authors: | Khamrui, S, Lazarus, M.B. | Deposit date: | 2019-11-05 | Release date: | 2020-02-12 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.95 Å) | Cite: | Synthesis and Biological Validation of a Harmine-Based, Central Nervous System (CNS)-Avoidant, Selective, Human beta-Cell Regenerative Dual-Specificity Tyrosine Phosphorylation-Regulated Kinase A (DYRK1A) Inhibitor. J.Med.Chem., 63, 2020
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4QJ3
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![BU of 4qj3 by Molmil](/molmil-images/mine/4qj3) | Structure of a fragment of human phospholipase C-beta3 delta472-559, in complex with Galphaq | Descriptor: | 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Lyon, A.M, Tesmer, J.J.G. | Deposit date: | 2014-06-03 | Release date: | 2014-10-22 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Molecular mechanisms of phospholipase C beta 3 autoinhibition. Structure, 22, 2014
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7ZIE
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![BU of 7zie by Molmil](/molmil-images/mine/7zie) | |
6YL1
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![BU of 6yl1 by Molmil](/molmil-images/mine/6yl1) | Cdk2(F80C) with Covalent Adduct TK37 at F80C | Descriptor: | Cyclin-dependent kinase 2, methyl 4-(cyclopropylmethyl)-1-prop-2-enoyl-2,3-dihydroquinoxaline-6-carboxylate | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | Deposit date: | 2020-04-06 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Multiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT). Chembiochem, 21, 2020
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4XU5
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![BU of 4xu5 by Molmil](/molmil-images/mine/4xu5) | Crystal structure of MvINS bound to a bromine-derived 14C Diacylglycerol (DAG) at 2.1A resolution | Descriptor: | (2S)-1-[(13-bromotridecanoyl)oxy]-3-hydroxypropan-2-yl tetradecanoate, DECANE, Uncharacterized protein, ... | Authors: | Ren, R.B, Wu, J.P, Yan, C.Y, He, Y, Yan, N. | Deposit date: | 2015-01-25 | Release date: | 2015-10-14 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | PROTEIN STRUCTURE. Crystal structure of a mycobacterial Insig homolog provides insight into how these sensors monitor sterol levels Science, 349, 2015
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7TFS
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![BU of 7tfs by Molmil](/molmil-images/mine/7tfs) | Cryo-EM of the OmcE nanowires from Geobacter sulfurreducens | Descriptor: | Cytochrome c, HEME C | Authors: | Wang, F, Mustafa, K, Chan, C.H, Joshi, K, Hochbaum, A.I, Bond, D.R, Egelman, E.H. | Deposit date: | 2022-01-07 | Release date: | 2022-05-04 | Last modified: | 2022-11-16 | Method: | ELECTRON MICROSCOPY (4.3 Å) | Cite: | Cryo-EM structure of an extracellular Geobacter OmcE cytochrome filament reveals tetrahaem packing. Nat Microbiol, 7, 2022
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5IX0
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![BU of 5ix0 by Molmil](/molmil-images/mine/5ix0) | HDAC2 WITH LIGAND BRD7232 | Descriptor: | (3-exo)-N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-8-oxabicyclo[3.2.1]octane-3-carboxamide, 1,2-ETHANEDIOL, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, ... | Authors: | Steinbacher, S. | Deposit date: | 2016-03-23 | Release date: | 2016-08-31 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Kinetic and structural insights into the binding of histone deacetylase 1 and 2 (HDAC1, 2) inhibitors. Bioorg.Med.Chem., 24, 2016
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8A2G
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![BU of 8a2g by Molmil](/molmil-images/mine/8a2g) | Crystal structure of Sebokelevirus 2A2 protein | Descriptor: | 1,2-ETHANEDIOL, 2A2 protein, TETRAETHYLENE GLYCOL | Authors: | Zhu, L, Von Castelmur, E, Whang, X, Ren, J, Fry, E, Perrakis, A, Stuart, D.I. | Deposit date: | 2022-06-03 | Release date: | 2023-06-14 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Structural plasticity of 2A proteins in the Parechovirus family to be published
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6YRD
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![BU of 6yrd by Molmil](/molmil-images/mine/6yrd) | SFX structure of dye-type peroxidase DtpB in the ferryl state | Descriptor: | MAGNESIUM ION, OXYGEN ATOM, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Lucic, M, Axford, D.A, Owen, R.L, Worrall, J.A.R, Hough, M.A. | Deposit date: | 2020-04-20 | Release date: | 2021-01-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Serial Femtosecond Zero Dose Crystallography Captures a Water-Free Distal Heme Site in a Dye-Decolorising Peroxidase to Reveal a Catalytic Role for an Arginine in Fe IV =O Formation. Angew.Chem.Int.Ed.Engl., 59, 2020
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6URT
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8A4W
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![BU of 8a4w by Molmil](/molmil-images/mine/8a4w) | Crystal structure of human cathepsin L with covalently bound Cathepsin L inhibitor IV | Descriptor: | 1,2-ETHANEDIOL, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | Deposit date: | 2022-06-13 | Release date: | 2023-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors. J.Med.Chem., 67, 2024
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8A4X
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![BU of 8a4x by Molmil](/molmil-images/mine/8a4x) | Crystal structure of human Cathepsin L with covalently bound Calpain inhibitor III | Descriptor: | (phenylmethyl) N-[(2S)-3-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-3-phenyl-propan-2-yl]amino]butan-2-yl]carbamate, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | Deposit date: | 2022-06-13 | Release date: | 2023-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors. J.Med.Chem., 67, 2024
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8A4U
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![BU of 8a4u by Molmil](/molmil-images/mine/8a4u) | Crystal structure of human cathepsin L with CAA0225 | Descriptor: | (2S,3S)-N3-[2-(4-hydroxyphenyl)ethyl]-N2-[(2S)-1-oxidanylidene-3-phenyl-1-[(phenylmethyl)amino]propan-2-yl]oxirane-2,3-dicarboxamide, 1,2-ETHANEDIOL, Cathepsin L, ... | Authors: | Falke, S, Lieske, J, Guenther, S, Reinke, P.Y.A, Ewert, W, Loboda, J, Karnicar, K, Usenik, A, Lindic, N, Sekirnik, A, Chapman, H.N, Hinrichs, W, Turk, D, Meents, A. | Deposit date: | 2022-06-13 | Release date: | 2023-07-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Elucidation and Antiviral Activity of Covalent Cathepsin L Inhibitors. J.Med.Chem., 67, 2024
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5J5Y
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![BU of 5j5y by Molmil](/molmil-images/mine/5j5y) | Translation initiation factor 4E in complex with m2(7,2'O)GppCCl2ppG mRNA 5' cap analog | Descriptor: | 2-amino-9-{5-O-[(R)-{[(S)-{dichloro[(R)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2-O-methyl-beta-D-ribofuranosyl}-7-methyl-9H-purin-7-ium-6-olate, Eukaryotic translation initiation factor 4E, GLYCEROL | Authors: | Warminski, M, Nowak, E, Rydzik, A.M, Kowalska, J, Jemielity, J, Nowotny, M. | Deposit date: | 2016-04-04 | Release date: | 2017-05-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | mRNA cap analogues substituted in the tetraphosphate chain with CX2: identification of O-to-CCl2 as the first bridging modification that confers resistance to decapping without impairing translation. Nucleic Acids Res., 45, 2017
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8JAQ
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![BU of 8jaq by Molmil](/molmil-images/mine/8jaq) | Structure of CRL2APPBP2 bound with RxxGP degron (tetramer) | Descriptor: | Amyloid protein-binding protein 2, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | Authors: | Zhao, S, Zhang, K, Xu, C. | Deposit date: | 2023-05-06 | Release date: | 2023-10-18 | Last modified: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (3.26 Å) | Cite: | Molecular basis for C-degron recognition by CRL2 APPBP2 ubiquitin ligase. Proc.Natl.Acad.Sci.USA, 120, 2023
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8JAS
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![BU of 8jas by Molmil](/molmil-images/mine/8jas) | Structure of CRL2APPBP2 bound with RxxGPAA degron (tetramer) | Descriptor: | Amyloid protein-binding protein 2, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | Authors: | Zhao, S, Zhang, K, Xu, C. | Deposit date: | 2023-05-07 | Release date: | 2023-10-18 | Last modified: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (3.54 Å) | Cite: | Molecular basis for C-degron recognition by CRL2 APPBP2 ubiquitin ligase. Proc.Natl.Acad.Sci.USA, 120, 2023
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6YDX
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![BU of 6ydx by Molmil](/molmil-images/mine/6ydx) | Insulin-regulated aminopeptidase complexed with a macrocyclic peptidic inhibitor | Descriptor: | 1,2-ETHANEDIOL, 2-[2-[[[(4~{R},8~{S},11~{S})-11-azanyl-8-[(4-hydroxyphenyl)methyl]-6,10-bis(oxidanylidene)-1,2-dithia-5,9-diazacyclotridec-4-yl]carbonylamino]methyl]phenyl]ethanoic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Mpakali, A, Saridakis, E, Giastas, P, Stratikos, E. | Deposit date: | 2020-03-21 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Structural Basis of Inhibition of Insulin-Regulated Aminopeptidase by a Macrocyclic Peptidic Inhibitor. Acs Med.Chem.Lett., 11, 2020
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8JAV
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![BU of 8jav by Molmil](/molmil-images/mine/8jav) | Structure of CRL2APPBP2 bound with the C-degron of MRPL28 (tetramer) | Descriptor: | Amyloid protein-binding protein 2, Cullin-2, E3 ubiquitin-protein ligase RBX1, ... | Authors: | Zhao, S, Zhang, K, Xu, C. | Deposit date: | 2023-05-07 | Release date: | 2023-10-18 | Last modified: | 2023-10-25 | Method: | ELECTRON MICROSCOPY (3.44 Å) | Cite: | Molecular basis for C-degron recognition by CRL2 APPBP2 ubiquitin ligase. Proc.Natl.Acad.Sci.USA, 120, 2023
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6VC7
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![BU of 6vc7 by Molmil](/molmil-images/mine/6vc7) | |
4Q9C
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![BU of 4q9c by Molmil](/molmil-images/mine/4q9c) | IgNAR antibody domain C3 | Descriptor: | CHLORIDE ION, Novel antigen receptor, SODIUM ION, ... | Authors: | Feige, J.M, Graewert, M.A, Marcinowski, M, Hennig, J, Behnke, J, Auslaender, D, Herold, E.M, Peschek, J, Castro, C.D, Flajnik, M.F, Hendershot, L.M, Sattler, M, Groll, M, Buchner, J. | Deposit date: | 2014-04-30 | Release date: | 2014-07-02 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | The structural analysis of shark IgNAR antibodies reveals evolutionary principles of immunoglobulins. Proc.Natl.Acad.Sci.USA, 111, 2014
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6UR9
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![BU of 6ur9 by Molmil](/molmil-images/mine/6ur9) | DNA polymerase I Large Fragment from Bacillus stearothermophilus with DNA template, dideoxy primer, 3'-amino-ddGTP (nGTP), and Ca2+ | Descriptor: | 3'-amino-2',3'-dideoxyguanosine 5'-(tetrahydrogen triphosphate), CALCIUM ION, DNA (5'-D(*CP*AP*CP*GP*CP*TP*GP*AP*TP*CP*GP*CP*A)-3'), ... | Authors: | Zhang, W, Lelyveld, V.S, Szostak, J.W. | Deposit date: | 2019-10-22 | Release date: | 2020-03-18 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Synthesis of phosphoramidate-linked DNA by a modified DNA polymerase. Proc.Natl.Acad.Sci.USA, 117, 2020
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5ITJ
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![BU of 5itj by Molmil](/molmil-images/mine/5itj) | The structure of histone-like protein | Descriptor: | AbrB family transcriptional regulator, SULFATE ION, TETRAETHYLENE GLYCOL | Authors: | Lin, B.L, Chen, C.Y, Huang, C.H, Ko, T.P, Chiang, C.H, Lin, K.F, Chang, Y.C, Lin, P.Y, Tsai, H.H.G, Wang, A.H.J. | Deposit date: | 2016-03-17 | Release date: | 2017-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | The Arginine Pairs and C-Termini of the Sso7c4 from Sulfolobus solfataricus Participate in Binding and Bending DNA. PLoS ONE, 12, 2017
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6YI8
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![BU of 6yi8 by Molmil](/molmil-images/mine/6yi8) | HUMAN FGFR4 KINASE DOMAIN (447-753) IN COMPLEX WITH ROBLITINIB | Descriptor: | Fibroblast growth factor receptor 4, N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-7-methanoyl-6-[(4-methyl-2-oxidanylidene-piperazin-1-yl)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide, SULFATE ION | Authors: | Ostermann, N. | Deposit date: | 2020-04-01 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.13 Å) | Cite: | Discovery of Roblitinib (FGF401) as a Reversible-Covalent Inhibitor of the Kinase Activity of Fibroblast Growth Factor Receptor 4. J.Med.Chem., 63, 2020
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6YL6
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![BU of 6yl6 by Molmil](/molmil-images/mine/6yl6) | Cdk2(F80C) | Descriptor: | Cyclin-dependent kinase 2 | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | Deposit date: | 2020-04-06 | Release date: | 2020-07-22 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Multiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT). Chembiochem, 21, 2020
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4QDC
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![BU of 4qdc by Molmil](/molmil-images/mine/4qdc) | Crystal structure of 3-ketosteroid-9-alpha-hydroxylase 5 (KshA5) from R. rhodochrous in complex with FE2/S2 (INORGANIC) CLUSTER | Descriptor: | 3-ketosteroid 9alpha-hydroxylase oxygenase, 4-ANDROSTENE-3-17-DIONE, FE (III) ION, ... | Authors: | Penfield, J, Worrall, L.J, Strynadka, N.C, Eltis, L.D. | Deposit date: | 2014-05-13 | Release date: | 2014-07-30 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Substrate specificities and conformational flexibility of 3-ketosteroid 9 alpha-hydroxylases. J.Biol.Chem., 289, 2014
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