7GS4
 
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-27 | | Descriptor: | 3C-like proteinase nsp5, 7-(hydroxymethyl)-3-methyl-6~{H}-[1,3]thiazolo[3,2-a]pyrimidin-5-one, CHLORIDE ION, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRO
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-11 | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRQ
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-13 | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.67 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRM
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-9 | | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRN
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-10 | | Descriptor: | 2-[(3S)-pyrrolidin-3-yl]-5-(trifluoromethyl)-1H-benzimidazole, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRS
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-15 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, SODIUM ION, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRV
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-18 | | Descriptor: | (2S)-2-(2-fluorophenyl)-1,3-thiazolidin-4-one, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GS1
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-24 | | Descriptor: | 2-cyano-~{N}-cyclohexyl-ethanamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GS0
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-23 | | Descriptor: | (pyridin-2-yl)(quinolin-2-yl)methanone, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.69 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRF
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-2 | | Descriptor: | 3C-like proteinase nsp5, 5-bromopyridin-3-amine, CHLORIDE ION, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRJ
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-6 | | Descriptor: | (5-chloro-1-benzothiophen-3-yl)methanol, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRW
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-19 | | Descriptor: | (2S)-N-(3,5-dichlorophenyl)-2-hydroxypropanamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRX
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-20 | | Descriptor: | 1-(2,4-difluorophenyl)pyrrolidine-2,5-dione, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRU
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-17 | | Descriptor: | 3-(4-chlorophenyl)-1-methyl-1H-pyrazol-5-amine, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRE
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-1 | | Descriptor: | 3C-like proteinase nsp5, 4-[3-(trifluoromethyl)-1H-pyrazol-5-yl]pyridine, CHLORIDE ION, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A.M. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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1K4W
 | | X-ray structure of the orphan nuclear receptor ROR beta ligand-binding domain in the active conformation | | Descriptor: | Nuclear receptor ROR-beta, STEARIC ACID, steroid receptor coactivator-1 | | Authors: | Stehlin, C, Wurtz, J.M, Steinmetz, A, Greiner, E, Schuele, R, Moras, D, Renaud, J.P. | | Deposit date: | 2001-10-09 | | Release date: | 2002-04-09 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | X-ray structure of the orphan nuclear receptor RORbeta ligand-binding domain in the active conformation.
EMBO J., 20, 2001
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5QZ0
 | | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 16 | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QZI
 | | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 33 | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QZZ
 | | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 50 | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R0E
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry D02, DMSO-free | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ~{N}-[5-azanyl-2,4-bis(fluoranyl)phenyl]propane-1-sulfonamide | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QZ7
 | | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 22 | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QZK
 | | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 35 | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Method: | X-RAY DIFFRACTION (1.73 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R00
 | | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 51 | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5R0L
 | | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry H11, DMSO-free | | Descriptor: | A1 cistron-splicing factor AAR2, N-cyclopentyl-N'-{[(2R)-oxolan-2-yl]methyl}urea, Pre-mRNA-splicing factor 8 | | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-03 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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5QZ6
 | | PanDDA analysis group deposition -- Auto-refined data of Aar2/RNaseH for ground state model 21 | | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8 | | Authors: | Weiss, M.S, Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G. | | Deposit date: | 2020-02-12 | | Release date: | 2020-06-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening.
Structure, 28, 2020
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