6X6P
| Characterization of the SARS-CoV-2 S Protein: Biophysical, Biochemical, Structural, and Antigenic Analysis | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Herrera, N.G, Morano, N.C, Celikgil, A, Georgiev, G.I, Malonis, R, Lee, J.H, Tong, K, Vergnolle, O, Massimi, A, Yen, L.Y, Noble, A.J, Kopylov, M, Bonanno, J.B, Garrett-Thompson, S.C, Hayes, D.B, Brenowitz, M, Garforth, S.J, Eng, E.T, Lai, J.R, Almo, S.C. | Deposit date: | 2020-05-28 | Release date: | 2020-06-10 | Last modified: | 2021-01-27 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Characterization of the SARS-CoV-2 S Protein: Biophysical, Biochemical, Structural, and Antigenic Analysis. Biorxiv, 2020
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6XUV
| Crystallographic structure of oligosaccharide dehydrogenase from Pycnoporus cinnabarinus, laminaribiose-bound form | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Cerutti, G, Savino, C, Montemiglio, L.C, Vallone, B, Sciara, G. | Deposit date: | 2020-01-21 | Release date: | 2021-02-03 | Last modified: | 2021-08-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal structure and functional characterization of an oligosaccharide dehydrogenase from Pycnoporus cinnabarinus provides insights into fungal breakdown of lignocellulose. Biotechnol Biofuels, 14, 2021
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3UG0
| Crystal structure of a Trp-less green fluorescent protein translated by the simplified genetic code | Descriptor: | Green fluorescent protein | Authors: | Kawahara-Kobayashi, A, Araiso, Y, Matsuda, T, Yokoyama, S, Kigawa, T, Nureki, O, Kiga, D. | Deposit date: | 2011-11-02 | Release date: | 2012-10-17 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.093 Å) | Cite: | Simplification of the genetic code: restricted diversity of genetically encoded amino acids. Nucleic Acids Res., 40, 2012
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4O6E
| Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine Inhibitors of Erk2 | Descriptor: | Mitogen-activated protein kinase 1, N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide | Authors: | Yin, J, Wang, W. | Deposit date: | 2013-12-20 | Release date: | 2014-05-21 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery of 5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine inhibitors of Erk2. Bioorg.Med.Chem.Lett., 24, 2014
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6KZX
| Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative | Descriptor: | 3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B | Authors: | Mima, M, Takeuchi, T, Ushiyama, F. | Deposit date: | 2019-09-25 | Release date: | 2020-05-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation. Acs Omega, 5, 2020
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6L01
| Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative | Descriptor: | 2-[3-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]phenyl]ethanoic acid, DNA gyrase subunit B | Authors: | Mima, M, Takeuchi, T, Ushiyama, F. | Deposit date: | 2019-09-25 | Release date: | 2020-05-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation. Acs Omega, 5, 2020
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6KZV
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6KZZ
| Crystal structure of E.coli DNA gyrase B in complex with 2-oxo-1,2-dihydroquinoline derivative | Descriptor: | 4-[[8-(methylamino)-2-oxidanylidene-1~{H}-quinolin-3-yl]carbonylamino]benzoic acid, DNA gyrase subunit B | Authors: | Mima, M, Takeuchi, T, Ushiyama, F. | Deposit date: | 2019-09-25 | Release date: | 2020-05-06 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Lead Identification of 8-(Methylamino)-2-oxo-1,2-dihydroquinoline Derivatives as DNA Gyrase Inhibitors: Hit-to-Lead Generation Involving Thermodynamic Evaluation. Acs Omega, 5, 2020
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7DFP
| Human dopamine D2 receptor in complex with spiperone | Descriptor: | 8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one, D(2) dopamine receptor,Soluble cytochrome b562, FabH, ... | Authors: | Im, D, Shimamura, T, Iwata, S. | Deposit date: | 2020-11-09 | Release date: | 2020-12-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Structure of the dopamine D 2 receptor in complex with the antipsychotic drug spiperone. Nat Commun, 11, 2020
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3VUY
| Crystal structure of A20 ZF7 in complex with linear tetraubiquitin | Descriptor: | POTASSIUM ION, Polyubiquitin-C, Tumor necrosis factor alpha-induced protein 3, ... | Authors: | Nishimasu, H, Ishitani, R, Nureki, O. | Deposit date: | 2012-07-09 | Release date: | 2013-02-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.981 Å) | Cite: | Specific recognition of linear polyubiquitin by A20 zinc finger 7 is involved in NF-kappaB regulation Embo J., 31, 2012
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3VUW
| Crystal structure of A20 ZF7 in complex with linear ubiquitin, form I | Descriptor: | POTASSIUM ION, Polyubiquitin-C, Tumor necrosis factor alpha-induced protein 3, ... | Authors: | Nishimasu, H, Ishitani, R, Nureki, O. | Deposit date: | 2012-07-09 | Release date: | 2013-02-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Specific recognition of linear polyubiquitin by A20 zinc finger 7 is involved in NF-kappaB regulation Embo J., 31, 2012
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3VUX
| Crystal structure of A20 ZF7 in complex with linear ubiquitin, form II | Descriptor: | 1,2-ETHANEDIOL, POTASSIUM ION, Polyubiquitin-C, ... | Authors: | Nishimasu, H, Ishitani, R, Nureki, O. | Deposit date: | 2012-07-09 | Release date: | 2013-02-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.699 Å) | Cite: | Specific recognition of linear polyubiquitin by A20 zinc finger 7 is involved in NF-kappaB regulation Embo J., 31, 2012
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8OET
| SFX structure of the class II photolyase complexed with a thymine dimer | Descriptor: | DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, DNA (14-mer), Deoxyribodipyrimidine photo-lyase, ... | Authors: | Lane, T.J, Christou, N.-E, Melo, D.V.M, Apostolopoulou, V, Pateras, A, Mashhour, A.R, Galchenkova, M, Gunther, S, Reinke, P, Kremling, V, Oberthuer, D, Henkel, A, Sprenger, J, Scheer, T.E.S, Lange, E, Yefanov, O.N, Middendorf, P, Sellberg, J.A, Schubert, R, Fadini, A, Cirelli, C, Beale, E.V, Johnson, P, Dworkowski, F, Ozerov, D, Bertrand, Q, Wranik, M, Zitter, E.D, Turk, D, Bajt, S, Chapman, H, Bacellar, C. | Deposit date: | 2023-03-12 | Release date: | 2023-11-22 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.11 Å) | Cite: | Time-resolved crystallography captures light-driven DNA repair. Science, 382, 2023
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5WS6
| Native XFEL structure of Photosystem II (preflash two-flash dataset | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Suga, M, Shen, J.R. | Deposit date: | 2016-12-05 | Release date: | 2017-03-15 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Light-induced structural changes and the site of O=O bond formation in PSII caught by XFEL. Nature, 543, 2017
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5WS5
| Native XFEL structure of photosystem II (preflash dark dataset) | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | Authors: | Suga, M, Shen, J.R. | Deposit date: | 2016-12-05 | Release date: | 2017-03-15 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Light-induced structural changes and the site of O=O bond formation in PSII caught by XFEL. Nature, 543, 2017
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5JOO
| XFEL structure of influenza A M2 wild type TM domain at low pH in the lipidic cubic phase at room temperature | Descriptor: | CALCIUM ION, CHLORIDE ION, Matrix protein 2 | Authors: | Thomaston, J.L, Woldeyes, R.A, Fraser, J.S, DeGrado, W.F. | Deposit date: | 2016-05-02 | Release date: | 2017-08-02 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.413 Å) | Cite: | XFEL structures of the influenza M2 proton channel: Room temperature water networks and insights into proton conduction. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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8C3D
| Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, CALCIUM ION, Cathepsin K | 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: | 2022-12-23 | Release date: | 2023-09-27 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Calpeptin is a potent cathepsin inhibitor and drug candidate for SARS-CoV-2 infections. Commun Biol, 6, 2023
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7VJ8
| SFX structure of archaeal class II CPD photolyase from Methanosarcina mazei in the oxidized state | Descriptor: | DNA photolyase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION | Authors: | Maestre-Reyna, M, Yang, C.-H, Huang, W.C, Nango, E, Gusti-Ngurah-Putu, E.-P, Franz-Badur, S, Wu, W.-J, Wu, H.-Y, Wang, P.-H, Liao, J.-H, Lee, C.-C, Huang, K.-F, Chang, Y.-K, Weng, J.-H, Sugahara, M, Owada, S, Joti, Y, Tanaka, R, Tono, K, Kiontke, S, Yamamoto, J, Iwata, S, Essen, L.-O, Bessho, Y, Tsai, M.-D. | Deposit date: | 2021-09-28 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Serial crystallography captures dynamic control of sequential electron and proton transfer events in a flavoenzyme. Nat.Chem., 14, 2022
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7VJ6
| SFX structure of archaeal class II CPD photolyase from Methanosarcina mazei in the semiquinone state | Descriptor: | DNA photolyase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION | Authors: | Maestre-Reyna, M, Yang, C.-H, Huang, W.C, Nango, E, Gusti-Ngurah-Putu, E.-P, Franz-Badur, S, Wu, W.-J, Wu, H.-Y, Wang, P.-H, Liao, J.-H, Lee, C.-C, Huang, K.-F, Chang, Y.-K, Weng, J.-H, Sugahara, M, Owada, S, Joti, Y, Tanaka, R, Tono, K, Kiontke, S, Yamamoto, J, Iwata, S, Essen, L.-O, Bessho, Y, Tsai, M.-D. | Deposit date: | 2021-09-28 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Serial crystallography captures dynamic control of sequential electron and proton transfer events in a flavoenzyme. Nat.Chem., 14, 2022
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7VJ7
| SFX structure of archaeal class II CPD photolyase from Methanosarcina mazei in the fully reduced state | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, DNA photolyase, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Maestre-Reyna, M, Yang, C.-H, Huang, W.C, Nango, E, Gusti-Ngurah-Putu, E.-P, Franz-Badur, S, Wu, W.-J, Wu, H.-Y, Wang, P.-H, Liao, J.-H, Lee, C.-C, Huang, K.-F, Chang, Y.-K, Weng, J.-H, Sugahara, M, Owada, S, Joti, Y, Tanaka, R, Tono, K, Kiontke, S, Yamamoto, J, Iwata, S, Essen, L.-O, Bessho, Y, Tsai, M.-D. | Deposit date: | 2021-09-28 | Release date: | 2022-03-09 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Serial crystallography captures dynamic control of sequential electron and proton transfer events in a flavoenzyme. Nat.Chem., 14, 2022
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6ZE8
| Crystal structure of human chitotriosidase-1 (hCHIT) catalytic domain in complex with compound OATD-01 | Descriptor: | 5-(4-((2S,5S)-5-(4-chlorobenzyl)-2-methylmorpholino)piperidin-1-yl)-4H-1,2,4-triazol-3-amine, Chitotriosidase-1, GLYCEROL, ... | Authors: | Nowotny, M, Bartlomiejczak, A, Napiorkowska-Gromadzka, A. | Deposit date: | 2020-06-16 | Release date: | 2020-11-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of OATD-01 , a First-in-Class Chitinase Inhibitor as Potential New Therapeutics for Idiopathic Pulmonary Fibrosis. J.Med.Chem., 63, 2020
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8UCC
| IRAK4 in complex with compound 20 | Descriptor: | (4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide, Interleukin-1 receptor-associated kinase 4 | Authors: | Metrick, C.M, Chodaparambil, J.V. | Deposit date: | 2023-09-26 | Release date: | 2024-06-26 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The Discovery of 7-Isopropoxy-2-(1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl)- N -(6-methylpyrazolo[1,5- a ]pyrimidin-3-yl)imidazo[1,2- a ]pyrimidine-6-carboxamide (BIO-7488), a Potent, Selective, and CNS-Penetrant IRAK4 Inhibitor for the Treatment of Ischemic Stroke. J.Med.Chem., 67, 2024
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8K6Y
| Serial femtosecond crystallography structure of photo dissociated CO from ba3- type cytochrome c oxidase determined by extrapolation method | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CARBON MONOXIDE, COPPER (II) ION, ... | Authors: | Safari, C, Ghosh, S, Andersson, R, Johannesson, J, Donoso, A.V, Zoric, D, Sandelin, E, Iwata, S, Neutze, R, Branden, G. | Deposit date: | 2023-07-25 | Release date: | 2023-11-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Time-resolved serial crystallography to track the dynamics of carbon monoxide in the active site of cytochrome c oxidase. Sci Adv, 9, 2023
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8K65
| Serial femtosecond crystallography structure of CO bound ba3- type cytochrome c oxidase without pump laser irradiation | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, CARBON MONOXIDE, COPPER (II) ION, ... | Authors: | Safari, C, Ghosh, S, Andersson, R, Johannesson, J, Donoso, A.V, Bath, P, Zoric, D, Sandelin, E, Nango, E, Tanaka, R, Iwata, S, Neutze, R, Branden, G. | Deposit date: | 2023-07-25 | Release date: | 2023-11-15 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Time-resolved serial crystallography to track the dynamics of carbon monoxide in the active site of cytochrome c oxidase. Sci Adv, 9, 2023
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8V4X
| Structure of MALT1 in complex with an allosteric inhibitor | Descriptor: | Inhibitor peptide, Mucosa-associated lymphoid tissue lymphoma translocation protein 1, N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea | Authors: | Judge, R.A, Pappano, W.N. | Deposit date: | 2023-11-29 | Release date: | 2024-05-01 | Last modified: | 2024-07-10 | Method: | X-RAY DIFFRACTION (2.486 Å) | Cite: | Inhibition of MALT1 and BCL2 Induces Synergistic Antitumor Activity in Models of B-Cell Lymphoma. Mol.Cancer Ther., 23, 2024
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