7NB2
 
 | | Crystal structure of human choline alpha in complex with an inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | | Authors: | Casale, E, Fasolini, M. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
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7NB3
 | | Crystal structure of human choline alpha in complex with an inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | | Authors: | Casale, E, Fasolini, M. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
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5J3H
 | | Human insulin receptor domains L1-CR in complex with peptide S519C16 and 83-7 Fv | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lawrence, M, Menting, J, Lawrence, C. | | Deposit date: | 2016-03-30 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (3.27 Å) | | Cite: | Insulin Mimetic Peptide Disrupts the Primary Binding Site of the Insulin Receptor.
J.Biol.Chem., 291, 2016
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7PZ1
 | | Structure of the mouse 8-oxoguanine DNA Glycosylase mOGG1 in complex with ligand TH8535 | | Descriptor: | 1,2-ETHANEDIOL, 4-(4-bromanyl-2-oxidanylidene-3~{H}-benzimidazol-1-yl)-~{N}-(3-methoxy-4-methyl-phenyl)piperidine-1-carboxamide, GLYCEROL, ... | | Authors: | Scaletti, E.R, Helleday, T, Stenmark, P. | | Deposit date: | 2021-10-11 | | Release date: | 2022-11-02 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Optimization of N-Piperidinyl-Benzimidazolone Derivatives as Potent and Selective Inhibitors of 8-Oxo-Guanine DNA Glycosylase 1.
Chemmedchem, 18, 2023
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7QGW
 | | Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Calpeptin, ... | | Authors: | Loboda, J, Karnicar, K, Lindic, N, Usenik, A, Lieske, J, Meents, A, Guenther, S, Reinke, P.Y.A, Falke, S, Ewert, W, Turk, D. | | Deposit date: | 2021-12-10 | | Release date: | 2022-12-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7QKB
 | | Crystal structure of human Cathepsin L in complex with covalently bound GC376 | | Descriptor: | CHLORIDE ION, Cathepsin L, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7QKA
 | | Crystal structure of SARS-CoV-2 Main Protease in complex with covalently bound GC376 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7QKC
 | | Crystal structure of human Cathepsin L after incubation with Sulfo-Calpeptin | | Descriptor: | Calpeptin, Cathepsin L, DI(HYDROXYETHYL)ETHER | | Authors: | Reinke, P.Y.A, Falke, S, Lieske, J, Ewert, W, Loboda, J, Rahmani Mashhour, A, Hauser, M, Karnicar, K, Usenik, A, Lindic, N, Lach, M, Boehler, H, Beck, T, Cox, R, Chapman, H.N, Hinrichs, W, Turk, D, Guenther, S, Meents, A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections.
Commun Biol, 6, 2023
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7B85
 | | Crystal Structure of EGFR-WT in Complex with TAK-788 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Epidermal growth factor receptor, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-12-12 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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4EQQ
 | | Structure of Ltp, a superinfection exclusion protein from the Streptococcus thermophilus temperate phage TP-J34 | | Descriptor: | PHOSPHATE ION, Putative host cell surface-exposed lipoprotein, SULFATE ION | | Authors: | Bebeacua, C, Lorenzo, C, Blangy, S, Spinelli, S, Heller, K, Cambillau, C. | | Deposit date: | 2012-04-19 | | Release date: | 2013-06-05 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | X-ray structure of a superinfection exclusion lipoprotein from phage TP-J34 and identification of the tape measure protein as its target.
Mol.Microbiol., 89, 2013
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7A6I
 | | Crystal Structure of EGFR-T790M/V948R in Complex with LDC8201 | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, ~{N}-[5-[4-chloranyl-2-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-2-methyl-phenyl]propanamide | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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7A6J
 | | Crystal Structure of EGFR-T790M/V948R in Complex with Poziotinib | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-[4-[[3,4-bis(chloranyl)-2-fluoranyl-phenyl]amino]-7-methoxy-quinazolin-6-yl]oxypiperidin-1-yl]propan-1-one, Epidermal growth factor receptor, ... | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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7A6K
 | | Crystal Structure of EGFR-T790M/V948R in Complex with TAK-788 | | Descriptor: | Epidermal growth factor receptor, SULFATE ION, propan-2-yl 2-[[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-5-(propanoylamino)phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate | | Authors: | Niggenaber, J, Mueller, M.P, Rauh, D. | | Deposit date: | 2020-08-25 | | Release date: | 2022-02-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Insight into Targeting Exon20 Insertion Mutations of the Epidermal Growth Factor Receptor with Wild Type-Sparing Inhibitors.
J.Med.Chem., 65, 2022
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4N1U
 | | Structure of human MTH1 in complex with TH588 | | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N~4~-cyclopropyl-6-(2,3-dichlorophenyl)pyrimidine-2,4-diamine, SULFATE ION | | Authors: | Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P. | | Deposit date: | 2013-10-04 | | Release date: | 2014-04-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | MTH1 inhibition eradicates cancer by preventing sanitation of the dNTP pool.
Nature, 508, 2014
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4N1T
 | | Structure of human MTH1 in complex with TH287 | | Descriptor: | 6-(2,3-dichlorophenyl)-N~4~-methylpyrimidine-2,4-diamine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | | Authors: | Berntsson, R.P.-A, Jemth, A, Gustafsson, R, Svensson, L.M, Helleday, T, Stenmark, P. | | Deposit date: | 2013-10-04 | | Release date: | 2014-04-16 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | MTH1 inhibition eradicates cancer by preventing sanitation of the dNTP pool.
Nature, 508, 2014
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7ZUN
 | | Crystal structure of PIM1 in complex with a Pyrrolo-Pyrazinone compound | | Descriptor: | (4~{S})-4-(2-azanylethyl)-6-phenyl-7-[3-(trifluoromethyloxy)phenyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-ol, Isoform 2 of Serine/threonine-protein kinase pim-1 | | Authors: | Casale, E. | | Deposit date: | 2022-05-12 | | Release date: | 2022-10-05 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Stereoselective synthesis of 3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one derivatives as PIM kinase inhibitors inspired from marine alkaloids.
Chirality, 34, 2022
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8BJ7
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8BJ8
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6W4X
 | | Holocomplex of E. coli class Ia ribonucleotide reductase with GDP and TTP | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, MU-OXO-DIIRON, ... | | Authors: | Kang, G, Taguchi, A, Stubbe, J, Drennan, C. | | Deposit date: | 2020-03-11 | | Release date: | 2020-04-08 | | Last modified: | 2020-05-06 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Structure of a trapped radical transfer pathway within a ribonucleotide reductase holocomplex.
Science, 368, 2020
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8E5F
 | | Cryo-EM of P. calidifontis cytochrome filament | | Descriptor: | HEME C, c-type cytochrome | | Authors: | Wang, F, Cvirkaite-Krupovic, V, Krupovic, M, Egelman, E.H. | | Deposit date: | 2022-08-22 | | Release date: | 2023-05-10 | | Last modified: | 2023-07-26 | | Method: | ELECTRON MICROSCOPY (3.8 Å) | | Cite: | Extracellular cytochrome nanowires appear to be ubiquitous in prokaryotes.
Cell, 186, 2023
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8E5G
 | | Cryo-EM of A. veneficus cytochrome filament | | Descriptor: | HEME C, c-type cytochrome | | Authors: | Wang, F, Baquero, D.P, Krupovic, M, Egelman, E.H. | | Deposit date: | 2022-08-22 | | Release date: | 2023-05-10 | | Last modified: | 2023-07-26 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Extracellular cytochrome nanowires appear to be ubiquitous in prokaryotes.
Cell, 186, 2023
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4AQP
 | | The structure of the AXH domain of ataxin-1. | | Descriptor: | ATAXIN-1, DI(HYDROXYETHYL)ETHER, SODIUM ION | | Authors: | Rees, M, Chen, Y.W, de Chiara, C, Pastore, A. | | Deposit date: | 2012-04-19 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.452 Å) | | Cite: | Self-Assembly and Conformational Heterogeneity of the Axh Domain of Ataxin-1: An Unusual Example of a Chameleon Fold
Biophys.J., 104, 2013
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4APT
 | | The structure of the AXH domain of ataxin-1. | | Descriptor: | ATAXIN-1, SODIUM ION | | Authors: | Rees, M, Chen, Y.W, de Chiara, C, Pastore, A. | | Deposit date: | 2012-04-05 | | Release date: | 2013-03-27 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Self-Assembly and Conformational Heterogeneity of the Axh Domain of Ataxin-1: An Unusual Example of a Chameleon Fold
Biophys.J., 104, 2013
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3ZXI
 | | Crystal structure of human mitochondrial tyrosyl-tRNA synthetase in complex with a tyrosyl-adenylate analog | | Descriptor: | PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY-PHENYL)-PROPYL ESTER ADENOSIN-5'YL ESTER, TYROSYL-TRNA SYNTHETASE, MITOCHONDRIAL | | Authors: | Bonnefond, L, Frugier, M, Rudinger-Thirion, J, Balg, C, Chenevert, R, Lorber, B, Giege, R, Sauter, C. | | Deposit date: | 2011-08-11 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Exploiting Protein Engineering and Crystal Polymorphism for Successful X-Ray Structure Determination
Cryst.Growth Des., 11, 2011
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6WQU
 | | CSL (RBPJ) bound to Notch3 RAM and DNA | | Descriptor: | DNA (5'-D(*AP*AP*TP*CP*TP*TP*TP*CP*CP*CP*AP*CP*GP*GP*T)-3'), DNA (5'-D(*TP*TP*AP*CP*CP*GP*TP*GP*GP*GP*AP*AP*AP*GP*A)-3'), Neurogenic locus notch homolog protein 3, ... | | Authors: | Kovall, R.A, Gagliani, E, Hall, D. | | Deposit date: | 2020-04-29 | | Release date: | 2021-03-31 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.41 Å) | | Cite: | PIM-induced phosphorylation of Notch3 promotes breast cancer tumorigenicity in a CSL-independent fashion.
J.Biol.Chem., 296, 2021
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