6K7G
| Cryo-EM structure of the human P4-type flippase ATP8A1-CDC50 (E1 state class1) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHOLESTEROL HEMISUCCINATE, Cell cycle control protein 50A, ... | Authors: | Hiraizumi, M, Yamashita, K, Nishizawa, T, Nureki, O. | Deposit date: | 2019-06-07 | Release date: | 2019-08-28 | Last modified: | 2021-02-10 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Cryo-EM structures capture the transport cycle of the P4-ATPase flippase. Science, 365, 2019
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5S27
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z1262398530 | Descriptor: | 4-(3-aminopropyl)-2H-1,4-benzoxazin-3(4H)-one, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.126 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S6Y
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with Z56900771 | Descriptor: | CITRIC ACID, N-[(furan-2-yl)methyl]urea, Uridylate-specific endoribonuclease | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | Deposit date: | 2020-11-13 | Release date: | 2020-11-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.32 Å) | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
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5S2M
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z56827661 | Descriptor: | N-(3-methylbenzene-1-carbonyl)glycine, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.136 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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4Q95
| Crystal structure of HRASLS3/LRAT chimeric protein | Descriptor: | HEPTANOIC ACID, HRAS-like suppressor 3, Lecithin retinol acyltransferase | Authors: | Golczak, M, Kiser, P.D, Sears, A.E, Palczewski, K. | Deposit date: | 2014-04-29 | Release date: | 2014-10-29 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | LRAT-specific domain facilitates vitamin A metabolism by domain swapping in HRASLS3. Nat.Chem.Biol., 11, 2015
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5S34
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z2856434941 | Descriptor: | (2S)-1-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}propan-2-ol, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.057 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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4L70
| Human artd3 (parp3) - catalytic domain in complex with inhibitor ME0352 | Descriptor: | 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylpropyl]propanamide, DIMETHYL SULFOXIDE, Poly [ADP-ribose] polymerase 3 | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | Deposit date: | 2013-06-13 | Release date: | 2014-02-19 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Chemical Probes to Study ADP-Ribosylation: Synthesis and Biochemical Evaluation of Inhibitors of the Human ADP-Ribosyltransferase ARTD3/PARP3. J.Med.Chem., 56, 2013
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5S1U
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with EN300-52144 | Descriptor: | (3S)-N-methyl-6-oxo-3,6-dihydropyridine-3-carboxamide, DIMETHYL SULFOXIDE, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.08 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S3O
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z102768020 | Descriptor: | N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.188 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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3RXI
| Crystal structure of Trypsin complexed with 2-(1H-indol-3-yl)ethanamine | Descriptor: | 2-(1H-INDOL-3-YL)ETHANAMINE, CALCIUM ION, Cationic trypsin, ... | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | Deposit date: | 2011-05-10 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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5S2I
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z57299529 | Descriptor: | Non-structural protein 3, ~{N}-(2-phenylethyl)-1~{H}-benzimidazol-2-amine | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.085 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S2Y
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z19727416 | Descriptor: | (2R)-2-(4-chlorophenoxy)propanamide, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.052 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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1K1Y
| Crystal structure of thermococcus litoralis 4-alpha-glucanotransferase complexed with acarbose | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4,6-dideoxy-4-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose, 4-ALPHA-GLUCANOTRANSFERASE, ... | Authors: | Imamura, H, Fushinobu, S, Kumasaka, T, Yamamoto, M, Jeon, B.S, Wakagi, T, Matsuzawa, H. | Deposit date: | 2001-09-26 | Release date: | 2003-06-17 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Crystal structures of 4-alpha-glucanotransferase from Thermococcus litoralis and its complex with an inhibitor J.BIOL.CHEM., 278, 2003
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5S44
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024890 | Descriptor: | (4-bromo-1H-pyrazol-1-yl)acetic acid, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.059 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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4PX1
| CRYSTAL STRUCTURE OF Maleylacetoacetate isomerase from Methylobacteriu extorquens AM1 WITH BOUND MALONATE (TARGET EFI-507068) | Descriptor: | CHLORIDE ION, MALONIC ACID, Maleylacetoacetate isomerase (Glutathione S-transferase) | Authors: | Patskovsky, Y, Toro, R, Bhosle, R, Hillerich, B, Seidel, R.D, Washington, E, Scott Glenn, A, Chowdhury, S, Evans, B, Hammonds, J, Imker, H.J, Al Obaidi, N, Stead, M, Love, J, Gerlt, J.A, Armstrong, R.N, Almo, S.C, Enzyme Function Initiative (EFI) | Deposit date: | 2014-03-21 | Release date: | 2014-04-09 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal structure of glutathione s-transferase zeta from methylobacterium extorquens (TARGET EFI-507068) To be Published
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5S3D
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with Z30820160 | Descriptor: | DIMETHYL SULFOXIDE, N-(4-methyl-1,3-thiazol-2-yl)propanamide, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.187 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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5S6Z
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NendoU in complex with PB2255187532 | Descriptor: | 4-[(dimethylamino)methyl]-1,3-thiazol-2-amine, CITRIC ACID, Uridylate-specific endoribonuclease | Authors: | Godoy, A.S, Douangamath, A, Nakamura, A.M, Dias, A, Krojer, T, Noske, G.D, Gawiljuk, V.O, Fernandes, R.S, Fairhead, M, Powell, A, Dunnet, L, Aimon, A, Fearon, D, Brandao-Neto, J, Skyner, R, von Delft, F, Oliva, G. | Deposit date: | 2020-11-13 | Release date: | 2020-11-25 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease. Nucleic Acids Res., 2023
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3RXL
| Crystal structure of Trypsin complexed with (2,5-dimethyl-3-furyl)methanamine | Descriptor: | 1-(2,5-dimethylfuran-3-yl)methanamine, CALCIUM ION, Cationic trypsin, ... | Authors: | Yamane, J, Yao, M, Zhou, Y, Tanaka, I. | Deposit date: | 2011-05-10 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities J.Appl.Crystallogr., 44, 2011
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6KJO
| The microtubule-binding domains of yeast cytoplasmic dynein in the low affinity state | Descriptor: | Dynein heavy chain, cytoplasmic | Authors: | Nishida, N, Komori, Y, Takarada, O, Watanabe, A, Tamura, S, Kubo, S, Shimada, I, Kikkawa, M. | Deposit date: | 2019-07-22 | Release date: | 2020-03-18 | Last modified: | 2023-06-14 | Method: | SOLUTION NMR | Cite: | Structural basis for two-way communication between dynein and microtubules. Nat Commun, 11, 2020
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5S3R
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with POB0014 | Descriptor: | (2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.038 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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4QBJ
| Crystal structure of N-myristoyl transferase from Aspergillus fumigatus complexed with a synthetic inhibitor | Descriptor: | 3-[[3-methyl-2-[[2,3,4-tris(fluoranyl)phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine, Glycylpeptide N-tetradecanoyltransferase, S-(2-OXO)PENTADECYLCOA, ... | Authors: | Suzuki, M, Shimada, T. | Deposit date: | 2014-05-08 | Release date: | 2015-04-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structure of N-myristoyltransferase from Aspergillus fumigatus Acta Crystallogr.,Sect.D, 71, 2015
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5S45
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with NCL-00024773 | Descriptor: | (4-bromo-2-oxopyridin-1(2H)-yl)acetic acid, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.16 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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2AIT
| DETERMINATION OF THE COMPLETE THREE-DIMENSIONAL STRUCTURE OF THE ALPHA-AMYLASE INHIBITOR TENDAMISTAT IN AQUEOUS SOLUTION BY NUCLEAR MAGNETIC RESONANCE AND DISTANCE GEOMETRY | Descriptor: | TENDAMISTAT | Authors: | Kline, A.D, Braun, W, Guntert, P, Billeter, M, Wuthrich, K. | Deposit date: | 1989-05-24 | Release date: | 1990-04-15 | Last modified: | 2017-11-29 | Method: | SOLUTION NMR | Cite: | Determination of the complete three-dimensional structure of the alpha-amylase inhibitor tendamistat in aqueous solution by nuclear magnetic resonance and distance geometry. J.Mol.Biol., 204, 1988
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5S1Y
| PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 Nsp3 macrodomain in complex with STK346965 | Descriptor: | 1-(quinolin-3-yl)methanamine, Non-structural protein 3 | Authors: | Fearon, D, Schuller, M, Rangel, V.L, Douangamath, A, Rack, J.G.M, Zhu, K, Aimon, A, Brandao-Neto, J, Dias, A, Dunnet, L, Gorrie-Stone, T.J, Powell, A.J, Krojer, T, Skyner, R, Thompson, W, Ahel, I, von Delft, F. | Deposit date: | 2020-11-02 | Release date: | 2021-01-13 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (1.091 Å) | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking. Sci Adv, 7, 2021
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3RYC
| Tubulin: RB3 stathmin-like domain complex | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Nawrotek, A, Knossow, M, Gigant, B. | Deposit date: | 2011-05-11 | Release date: | 2011-10-05 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Determinants That Govern Microtubule Assembly from the Atomic Structure of GTP-Tubulin. J.Mol.Biol., 412, 2011
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