6S9I
 
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6S8O
 | | Human Brr2 Helicase Region M641C/A1582C | | Descriptor: | U5 small nuclear ribonucleoprotein 200 kDa helicase | | Authors: | Vester, K, Santos, K.F, Wahl, M.C. | | Deposit date: | 2019-07-10 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3.172 Å) | | Cite: | The inactive C-terminal cassette of the dual-cassette RNA helicase BRR2 both stimulates and inhibits the activity of the N-terminal helicase unit.
J.Biol.Chem., 295, 2020
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8BCH
 | | Human Brr2 Helicase Region in complex with Sulfaguanidine | | Descriptor: | 1-(4-aminophenyl)sulfonylguanidine, U5 small nuclear ribonucleoprotein 200 kDa helicase | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.87 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BC9
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 24 | | Descriptor: | 1,2-ETHANEDIOL, N-hydroxybenzenesulfonamide, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCC
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 39 | | Descriptor: | 1,2-ETHANEDIOL, 3-oxidanylbenzenesulfonamide, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCB
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 34 | | Descriptor: | 1,2-ETHANEDIOL, Pre-mRNA-processing-splicing factor 8, SULFANILAMIDE, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.38 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCA
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 26 | | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-~{N}-methyl-4-(methylamino)benzenesulfonamide, GLYCEROL, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCE
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 76 | | Descriptor: | 1,2-ETHANEDIOL, N-methoxybenzenesulfonamide, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCG
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 86 | | Descriptor: | 1,2-ETHANEDIOL, 4-chloranyl-~{N}-methoxy-~{N}-methyl-benzenesulfonamide, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCF
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 78 | | Descriptor: | 1,2-ETHANEDIOL, Pre-mRNA-processing-splicing factor 8, U5 small nuclear ribonucleoprotein 200 kDa helicase, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BC8
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and compound 18 | | Descriptor: | 1,2-ETHANEDIOL, 3-azanyl-4-oxidanyl-benzenesulfonamide, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Loll, B, Wahl, M.C. | | Deposit date: | 2022-10-15 | | Release date: | 2023-03-08 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Conformation-dependent ligand hot spots in the spliceosomal RNA helicase BRR2.
Acta Crystallogr D Struct Biol, 79, 2023
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8BCD
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6S8Q
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 | | Descriptor: | Pre-mRNA-processing-splicing factor 8, SULFATE ION, U5 small nuclear ribonucleoprotein 200 kDa helicase | | Authors: | Santos, K.F, Vester, K, Wahl, M.C. | | Deposit date: | 2019-07-10 | | Release date: | 2020-01-22 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.391 Å) | | Cite: | The inactive C-terminal cassette of the dual-cassette RNA helicase BRR2 both stimulates and inhibits the activity of the N-terminal helicase unit.
J.Biol.Chem., 295, 2020
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7BDK
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and ADP | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Santos, K.F, Absmeier, E, Wahl, M.C. | | Deposit date: | 2020-12-21 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Long-range allostery mediates cooperative adenine nucleotide binding by the Ski2-like RNA helicase Brr2.
J.Biol.Chem., 297, 2021
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7BDL
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and mant-ADP | | Descriptor: | MAGNESIUM ION, Pre-mRNA-processing-splicing factor 8, U5 small nuclear ribonucleoprotein 200 kDa helicase, ... | | Authors: | Vester, K, Santos, K.F, Absmeier, E, Wahl, M.C. | | Deposit date: | 2020-12-21 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.69 Å) | | Cite: | Long-range allostery mediates cooperative adenine nucleotide binding by the Ski2-like RNA helicase Brr2.
J.Biol.Chem., 297, 2021
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7BDJ
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and mant-ATPgammaS | | Descriptor: | MAGNESIUM ION, Pre-mRNA-processing-splicing factor 8, U5 small nuclear ribonucleoprotein 200 kDa helicase, ... | | Authors: | Vester, K, Santos, K.F, Absmeier, E, Wahl, M.C. | | Deposit date: | 2020-12-21 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.59 Å) | | Cite: | Long-range allostery mediates cooperative adenine nucleotide binding by the Ski2-like RNA helicase Brr2.
J.Biol.Chem., 297, 2021
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7BDI
 | | Human Brr2 Helicase Region in complex with C-tail deleted Jab1 and ATPgammaS | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, Pre-mRNA-processing-splicing factor 8, ... | | Authors: | Vester, K, Santos, K.F, Absmeier, E, Wahl, M.C. | | Deposit date: | 2020-12-21 | | Release date: | 2021-06-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Long-range allostery mediates cooperative adenine nucleotide binding by the Ski2-like RNA helicase Brr2.
J.Biol.Chem., 297, 2021
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8Q71
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GC-67 | | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-(4-methoxypyridin-3-yl)carbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Strater, N, Muller, C.E, Sylvester, K, Weisse, R.H, Useini, A, Gao, S, Song, L, Liu, Z, Zhan, P. | | Deposit date: | 2023-08-15 | | Release date: | 2023-12-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.322 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of Trisubstituted Piperazine Derivatives as Noncovalent Severe Acute Respiratory Syndrome Coronavirus 2 Main Protease Inhibitors with Improved Antiviral Activity and Favorable Druggability.
J.Med.Chem., 66, 2023
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8B56
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | | Descriptor: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | | Authors: | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | | Deposit date: | 2022-09-21 | | Release date: | 2023-08-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.823 Å) | | Cite: | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors.
J.Med.Chem., 65, 2022
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8ACL
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GC-14 | | Descriptor: | (2~{S})-1-(3,4-dichlorophenyl)-4-pyridin-3-ylcarbonyl-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Strater, N, Muller, C, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | | Deposit date: | 2022-07-05 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity.
J.Med.Chem., 65, 2022
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8ACD
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GA-17S | | Descriptor: | (2~{S})-4-[[2,4-bis(oxidanylidene)-1~{H}-pyrimidin-6-yl]carbonyl]-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5 | | Authors: | Strater, N, Muller, C.E, Sylvester, K, Claff, T, Weisse, R.H, Gao, S, Tollefson, A.E, Liu, X, Zhan, P. | | Deposit date: | 2022-07-05 | | Release date: | 2022-09-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Discovery and Crystallographic Studies of Trisubstituted Piperazine Derivatives as Non-Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity and Low Toxicity.
J.Med.Chem., 65, 2022
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8RJY
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3899 (compound 58 in publication) | | Descriptor: | 3C-like proteinase nsp5, ~{N}-[(2~{S})-1-[[(2~{S})-1-[[(4-chlorophenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]thiophene-2-carboxamide | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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8RJV
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication) | | Descriptor: | (phenylmethyl) ~{N}-[(2~{S})-1-[[(3-chloranyl-2-fluoranyl-phenyl)methyl-(iminomethyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate, 3C-like proteinase nsp5 | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-21 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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8RJZ
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the non-covalent inhibitor GUE-3801 (compound 80 in publication) | | Descriptor: | (7~{S})-6-[2-[2,4-bis(chloranyl)phenoxy]ethanoyl]-14-fluoranyl-10-(iminomethyl)-9-methyl-7-(phenylmethyl)-2-oxa-6,9,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-one, 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase nsp5, ... | | Authors: | Strater, N, Claff, T, Sylvester, K, Mueller, C.E, Guetschow, M, Useini, A. | | Deposit date: | 2023-12-22 | | Release date: | 2024-05-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Macrocyclic Azapeptide Nitriles: Structure-Based Discovery of Potent SARS-CoV-2 Main Protease Inhibitors as Antiviral Drugs.
J.Med.Chem., 67, 2024
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7X6K
 | | SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3w | | Descriptor: | 1H-indole-2-carbaldehyde, 3C-like proteinase | | Authors: | Su, H, Nie, T, Xie, H, Li, Z.W, Li, M.J, Xu, Y. | | Deposit date: | 2022-03-07 | | Release date: | 2022-07-06 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Small-Molecule Thioesters as SARS-CoV-2 Main Protease Inhibitors: Enzyme Inhibition, Structure-Activity Relationships, Antiviral Activity, and X-ray Structure Determination.
J.Med.Chem., 65, 2022
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