5JDB
 
 | | Binding specificity of P[8] VP8* proteins of rotavirus vaccine strains with histo-blood group antigens | | Descriptor: | Outer capsid protein VP4 | | Authors: | Sun, X, Guo, N, Li, D, Zhou, Y, Jin, M, Xie, G, Pang, L, Zhang, Q, Cao, Y, Duan, Z. | | Deposit date: | 2016-04-16 | | Release date: | 2016-07-13 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | Binding specificity of P[8] VP8* proteins of rotavirus vaccine strains with histo-blood group antigens.
Virology, 495, 2016
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8E17
 | | BRD4-D1 in complex with BET inhibitor | | Descriptor: | (4P,6M)-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-4-[5-(methanesulfonyl)-2-methoxyphenyl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | Deposit date: | 2022-08-09 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
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8DYR
 | | BRD4-D1 in complex with BET inhibitor | | Descriptor: | (4P,6P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-6-[1-(2-fluoroethyl)-1H-1,2,3-triazol-4-yl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | Deposit date: | 2022-08-04 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
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8E3W
 | | BRD4-D1 in complex with BET inhibitor | | Descriptor: | (4P)-4-[2-(cyclopropylmethoxy)-5-(methanesulfonyl)phenyl]-2-methylisoquinolin-1(2H)-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | Authors: | Gorman, M.A, Fitzgerald, C.G.D, White, J.M, Parker, M.W. | | Deposit date: | 2022-08-17 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Bromodomain and extraterminal protein-targeted probe enables tumour visualisation in vivo using positron emission tomography.
Chem.Commun.(Camb.), 59, 2023
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8H6T
 | | Complex structure of CDK2/Cyclin E1 and a potent, selective small molecule inhibitor | | Descriptor: | (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Ren, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
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8H6P
 | | Complex structure of CDK2/Cyclin E1 and a potent, selective macrocyclic inhibitor | | Descriptor: | (7S,10R)-11-oxa-2,4,5,13,17,23-hexaazatetracyclo[17.3.1.1~3,6~.1~7,10~]pentacosa-1(23),3(25),5,19,21-pentaene-12,18-dione, Cyclin-dependent kinase 2, G1/S-specific cyclin-E1 | | Authors: | Ren, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-02-22 | | Last modified: | 2023-03-29 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design.
Acs Med.Chem.Lett., 14, 2023
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5GJ6
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8HHU
 | | Crystal structure of the SARS-CoV-2 main protease in complex with SY110 | | Descriptor: | (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide, 3C-like proteinase nsp5 | | Authors: | Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | | Deposit date: | 2022-11-17 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.258 Å) | | Cite: | A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants.
Signal Transduct Target Ther, 8, 2023
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8HHT
 | | Crystal structure of the SARS-CoV-2 main protease in complex with Hit-1 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide | | Authors: | Zeng, R, Xie, L.W, Huang, C, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | | Deposit date: | 2022-11-17 | | Release date: | 2023-03-29 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | A new generation M pro inhibitor with potent activity against SARS-CoV-2 Omicron variants.
Signal Transduct Target Ther, 8, 2023
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8I30
 | | Crystal structure of the SARS-CoV-2 main protease in complex with 32j | | Descriptor: | (2~{R})-1-[4,4-bis(fluoranyl)cyclohexyl]carbonyl-4,4-bis(fluoranyl)-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | | Authors: | Zeng, R, Huang, C, Xie, L.W, Wang, K, Liu, Y.Z, Yang, S.Y, Lei, J. | | Deposit date: | 2023-01-16 | | Release date: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and structure-activity relationship studies of novel alpha-ketoamide derivatives targeting the SARS-CoV-2 main protease.
Eur.J.Med.Chem., 259, 2023
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