8D4J
 
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) H172Y Mutant | | Descriptor: | 3C-like proteinase nsp5, GLYCEROL | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-02 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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8D4L
 | | Crystal Structure of SARS-CoV-2 Main Protease (Mpro) S144A Mutant | | Descriptor: | 3C-like proteinase nsp5 | | Authors: | Lewandowski, E.M, Hu, Y, Tan, H, Wang, J, Chen, Y. | | Deposit date: | 2022-06-02 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Naturally occurring mutations of SARS-CoV-2 main protease confer drug resistance to nirmatrelvir.
Biorxiv, 2022
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4YWZ
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8UUF
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun11941 | | Descriptor: | ACETATE ION, CHLORIDE ION, N-{(1R)-1-[(3M,5P)-3,5-bis(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide, ... | | Authors: | Ansari, A, Tan, B, Riuz, F.X, Arnold, E, Wang, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Science, 383, 2024
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8UUH
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12199 | | Descriptor: | 5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-{(3M,5P)-3-(1-methyl-1H-pyrazol-4-yl)-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]phenyl}ethyl]benzamide, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Science, 383, 2024
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8UUW
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12145 | | Descriptor: | 5-[2-(dimethylamino)ethoxy]-2-methyl-N-{(1R)-1-[(3P,5M)-3-(1-methyl-1H-pyrazol-4-yl)-5-(1,3-thiazol-5-yl)phenyl]ethyl}benzamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J. | | Deposit date: | 2023-11-02 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Science, 383, 2024
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8UOB
 | | SARS-CoV-2 Papain-like protease (PLpro) with Inhibitor Jun12682 | | Descriptor: | 5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(3M,5P)-3-(1-ethyl-1H-pyrazol-3-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-2-methylbenzamide, CHLORIDE ION, Papain-like protease nsp3, ... | | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Wang, J, Arnold, E. | | Deposit date: | 2023-10-19 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Science, 383, 2024
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8UUU
 | | SARS-Cov-2 papain-like protease (PLpro) with inhibitor Jun12162 | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J. | | Deposit date: | 2023-11-02 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Science, 383, 2024
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8UUY
 | | SARS-CoV-2 papain-like protease (PLpro) complex with inhibitor Jun12129 | | Descriptor: | ACETATE ION, CHLORIDE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J. | | Deposit date: | 2023-11-02 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.05 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Science, 383, 2024
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8UUV
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12197 | | Descriptor: | CHLORIDE ION, N-{(1R)-1-[(3P,5P)-3-(1-cyclopropyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide, Papain-like protease nsp3, ... | | Authors: | Ansari, A, Tan, B, Arnold, E, Ruiz, F.X, Wang, J. | | Deposit date: | 2023-11-02 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3.01 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Science, 383, 2024
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8UUG
 | | SARS-CoV-2 papain-like protease (PLpro) with inhibitor Jun12303 | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Ansari, A, Tan, B, Ruiz, F.X, Arnold, E, Wang, J. | | Deposit date: | 2023-11-01 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.74 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Science, 383, 2024
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8UVM
 | | SARS-CoV-2 papain-like protease (PLpro) complex with covalent inhibitor Jun11313 | | Descriptor: | CHLORIDE ION, Papain-like protease nsp3, SULFATE ION, ... | | Authors: | Ansari, A, Tan, B, Chopra, A, Ruiz, F.X, Arnold, E, Wang, J. | | Deposit date: | 2023-11-03 | | Release date: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Design of a SARS-CoV-2 papain-like protease inhibitor with antiviral efficacy in a mouse model
Science, 383, 2024
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5DH3
 | | Crystal structure of MST2 in complex with XMU-MP-1 | | Descriptor: | 4-[(5,10-dimethyl-6-oxo-6,10-dihydro-5H-pyrimido[5,4-b]thieno[3,2-e][1,4]diazepin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, SULFATE ION, ... | | Authors: | Kong, L.L, Yun, C.H. | | Deposit date: | 2015-08-29 | | Release date: | 2016-08-31 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.468 Å) | | Cite: | Pharmacological targeting of kinases MST1 and MST2 augments tissue repair and regeneration
Sci Transl Med, 8, 2016
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4QBA
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5HU4
 | | Cystal structure of listeria monocytogenes sortase A | | Descriptor: | Cysteine protease | | Authors: | Li, H. | | Deposit date: | 2016-01-27 | | Release date: | 2017-02-01 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Inhibition of sortase A by chalcone prevents Listeria monocytogenes infection.
Biochem. Pharmacol., 106, 2016
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2ILT
 | | Human 11-beta-Hydroxysteroid Dehydrogenase (HSD1) with NADP and Adamantane Sulfone Inhibitor | | Descriptor: | 2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE, Corticosteroid 11-beta-dehydrogenase isozyme 1, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | | Authors: | Longenecker, K.L, Sorensen, B, Judge, R, Qin, W, Link, J.T. | | Deposit date: | 2006-10-03 | | Release date: | 2007-04-03 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Adamantane sulfone and sulfonamide 11-beta-HSD1 Inhibitors.
Bioorg.Med.Chem.Lett., 17, 2007
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5WA5
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor XMD11-50 | | Descriptor: | 1,2-ETHANEDIOL, 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | | Authors: | Xu, X, Blacklow, S.C. | | Deposit date: | 2017-06-24 | | Release date: | 2018-07-04 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.172 Å) | | Cite: | Structural and Atropisomeric Factors Governing the Selectivity of Pyrimido-benzodiazipinones as Inhibitors of Kinases and Bromodomains.
ACS Chem. Biol., 13, 2018
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6EIV
 | | DYRK1A in complex with JWD-065 | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide | | Authors: | Rothweiler, U. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-29 | | Last modified: | 2018-09-26 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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6EIR
 | | DYRK1A in complex with XMD15-27-2 | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide | | Authors: | Rothweiler, U. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-29 | | Last modified: | 2021-07-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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6EIQ
 | | DYRK1A in complex with XMD14-124 | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, [4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone | | Authors: | Rothweiler, U. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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6EIS
 | | DYRK1A in complex with JWC-055 | | Descriptor: | 1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Rothweiler, U. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.36 Å) | | Cite: | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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6EIP
 | | DYRK1A in complex with XMD8-62e | | Descriptor: | 4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Rothweiler, U. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-29 | | Last modified: | 2018-09-26 | | Method: | X-RAY DIFFRACTION (2.56 Å) | | Cite: | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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6EJ4
 | | DYRK1A in complex with XMD7-112 | | Descriptor: | 3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Rothweiler, U. | | Deposit date: | 2017-09-20 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.88 Å) | | Cite: | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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6EIL
 | | DYRK1A in complex with XMD8-49 | | Descriptor: | DYRK1A, [3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone | | Authors: | Rothweiler, U. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.465 Å) | | Cite: | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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6EIF
 | | DYRK1A in complex with XMD7-117 | | Descriptor: | 4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide, Dual specificity tyrosine-phosphorylation-regulated kinase 1A | | Authors: | Rothweiler, U. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-29 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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