7QCG
 
 | | Structure of SARS-CoV-2 Papain-like Protease bound to N-(2-pyrrolidyl)-3,4,5-trihydroxybenzoylhydrazone | | Descriptor: | 3,4,5-tris(oxidanyl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]benzamide, CHLORIDE ION, GLYCEROL, ... | | Authors: | Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A. | | Deposit date: | 2021-11-23 | | Release date: | 2022-03-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
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7QCM
 | | Structure of SARS-CoV-2 Papain-like Protease bound to N-(3-methoxy-4-hydroxy-acetophenone)thiosemicarbazone | | Descriptor: | CHLORIDE ION, GLYCEROL, N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone, ... | | Authors: | Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A. | | Deposit date: | 2021-11-24 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
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7QCK
 | | Structure of SARS-CoV-2 Papain-like Protease bound to N-(2,5-dihydroxybenzylidene)-thiosemicarbazone | | Descriptor: | CHLORIDE ION, GLYCEROL, N-(2,5-dihydroxybenzylidene)-thiosemicarbazone, ... | | Authors: | Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A. | | Deposit date: | 2021-11-24 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
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7QCI
 | | Structure of SARS-CoV-2 Papain-like Protease bound to N-(3,4-dihydroxybenzylidene)-thiosemicarbazone | | Descriptor: | CHLORIDE ION, GLYCEROL, N-(3,4-dihydroxybenzylidene)-thiosemicarbazone, ... | | Authors: | Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A. | | Deposit date: | 2021-11-24 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
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7QCH
 | | Structure of SARS-CoV-2 Papain-like Protease bound to N-(3,5-dimethoxy-4-hydroxybenzyliden)thiosemicarbazone | | Descriptor: | CHLORIDE ION, GLYCEROL, N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone, ... | | Authors: | Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A. | | Deposit date: | 2021-11-24 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
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7QCJ
 | | Structure of SARS-CoV-2 Papain-like Protease bound to N-(2,4-dihydroxybenzylidene)-thiosemicarbazone | | Descriptor: | CHLORIDE ION, GLYCEROL, N-(2,4-dihydroxybenzylidene)-thiosemicarbazone, ... | | Authors: | Ewert, W, Gunther, S, Reinke, P, Falke, S, Lieske, J, Miglioli, F, Carcelli, M, Srinivasan, V, Betzel, C, Han, H, Lorenzen, K, Guenther, C, Niebling, S, Garcia-Alai, M, Hinrichs, W, Rogolino, D, Meents, A. | | Deposit date: | 2021-11-24 | | Release date: | 2022-03-16 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Hydrazones and Thiosemicarbazones Targeting Protein-Protein-Interactions of SARS-CoV-2 Papain-like Protease.
Front Chem, 10, 2022
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8FP3
 | | PKCeta kinase domain in complex with compound 11 | | Descriptor: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Protein kinase C eta type | | Authors: | Johnson, E. | | Deposit date: | 2023-01-03 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-26 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8FH4
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undec-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile | | Descriptor: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1, SULFATE ION | | Authors: | McTigue, M, Johnson, E, Cronin, C. | | Deposit date: | 2022-12-13 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.827 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8FKO
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(2S,5R)-5-Amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | | Descriptor: | (3P)-3-{4-[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | McTigue, M, Johnson, E, Cronin, C. | | Deposit date: | 2022-12-21 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.104 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8FJZ
 | | Crystal structure of HPK1 kinase domain T165E,S171E phosphomimetic mutant in complex with 3-{4-[(3R,5S)-3-Amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile | | Descriptor: | (3P)-3-{4-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile, Mitogen-activated protein kinase kinase kinase kinase 1 | | Authors: | McTigue, M, Johnson, E, Cronin, C. | | Deposit date: | 2022-12-20 | | Release date: | 2023-04-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.897 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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8FP1
 | | PKCeta kinase domain in complex with compound 2 | | Descriptor: | (3P)-3-[6-chloro-4-(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile, Protein kinase C eta type | | Authors: | Johnson, E. | | Deposit date: | 2023-01-03 | | Release date: | 2023-04-05 | | Last modified: | 2023-04-26 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design and Synthesis of Functionally Active 5-Amino-6-Aryl Pyrrolopyrimidine Inhibitors of Hematopoietic Progenitor Kinase 1.
J.Med.Chem., 66, 2023
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9EUR
 | | Mpro WT from SARS-CoV-2 with 298Q mutation | | Descriptor: | Replicase polyprotein 1a | | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | Deposit date: | 2024-03-28 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EPL
 | | Mpro from SARS-CoV-2 with 298Q mutation | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Non-structural protein 11, ... | | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | Deposit date: | 2024-03-18 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EWM
 | | Mpro from SARS-CoV-2 with R4Q R298Q double mutations | | Descriptor: | Non-structural protein 11 | | Authors: | Plewka, J, Lis, K, Chykunova, Y, Czarna, A, Kantyka, T, Pyrc, K. | | Deposit date: | 2024-04-04 | | Release date: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.63 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EUS
 | | Mpro from SARS-CoV-2 with R298A mutation | | Descriptor: | GLYCEROL, Replicase polyprotein 1a | | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | Deposit date: | 2024-03-28 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EWO
 | | Mpro from SARS-CoV-2 with R4A R298A double mutations | | Descriptor: | Non-structural protein 11, SULFATE ION | | Authors: | Plewka, J, Lis, K, Chykunova, Y, Czarna, A, Kantyka, T, Pyrc, K. | | Deposit date: | 2024-04-04 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (3.002 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EPM
 | | Mpro from SARS-CoV-2 with 4A mutation | | Descriptor: | Non-structural protein 11 | | Authors: | Plewka, J, Lis, K, Czarna, A, Pyrc, K, Kantyka, T, Chykunova, Y. | | Deposit date: | 2024-03-19 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (1.981 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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9EWN
 | | Mpro from SARS-CoV-2 with 4Q mutation | | Descriptor: | Non-structural protein 11 | | Authors: | Plewka, J, Lis, K, Czarna, A, Kantyka, T, Pyrc, K. | | Deposit date: | 2024-04-04 | | Release date: | 2024-04-17 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.113 Å) | | Cite: | SARS-CoV-2 M pro oligomerization as a potential target for therapy.
Int.J.Biol.Macromol., 267, 2024
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5ON7
 | | The ENTH domain from epsin-2 in complex with phosphatidylinositol 4,5-bisphosphate (PIP2) | | Descriptor: | Epsin-2, SULFATE ION, [(2R)-2-octanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] octanoate | | Authors: | Garcia-Alai, M, GIeras, A, Meijers, R. | | Deposit date: | 2017-08-03 | | Release date: | 2018-03-07 | | Last modified: | 2019-10-16 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Epsin and Sla2 form assemblies through phospholipid interfaces.
Nat Commun, 9, 2018
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5OO7
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5ONF
 | | The ENTH domain from epsin-1 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Epsin-1 | | Authors: | Garcia-Alai, M, GIeras, A, Meijers, R. | | Deposit date: | 2017-08-03 | | Release date: | 2018-03-07 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Epsin and Sla2 form assemblies through phospholipid interfaces.
Nat Commun, 9, 2018
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4LY6
 | | Nucleotide-induced asymmetry within ATPase activator ring drives s54-RNAP interaction and ATP hydrolysis | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Transcriptional regulator (NtrC family), ... | | Authors: | Sysoeva, T.A, Chowdhury, S, Guo, L, Nixon, B.T. | | Deposit date: | 2013-07-30 | | Release date: | 2013-12-04 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Nucleotide-induced asymmetry within ATPase activator ring drives sigma 54-RNAP interaction and ATP hydrolysis.
Genes Dev., 27, 2013
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2WGP
 | | Crystal structure of human dual specificity phosphatase 14 | | Descriptor: | DUAL SPECIFICITY PROTEIN PHOSPHATASE 14, PHOSPHATE ION | | Authors: | Lountos, G.T, Tropea, J.E, Cherry, S, Waugh, D.S. | | Deposit date: | 2009-04-22 | | Release date: | 2009-10-06 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Overproduction, Purification and Structure Determination of Human Dual-Specificity Phosphatase 14.
Acta Crystallogr.,Sect.D, 65, 2009
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6LXG
 | | NMR solution structure of regulatory ACT domain of the Mycobacterium tuberculosis Rel protein | | Descriptor: | GTP pyrophosphokinase | | Authors: | Shin, J, Singal, B, Manimekalai, M.S.S, Gruber, G. | | Deposit date: | 2020-02-11 | | Release date: | 2020-11-04 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Atomic structure of, and valine binding to the regulatory ACT domain of the Mycobacterium tuberculosis Rel protein.
Febs J., 288, 2021
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5O63
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