6Y2F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y2f by Molmil](/molmil-images/mine/6y2f) | Crystal structure (monoclinic form) of the complex resulting from the reaction between SARS-CoV-2 (2019-nCoV) main protease and tert-butyl (1-((S)-1-(((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate (alpha-ketoamide 13b) | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Zhang, L, Lin, D, Sun, X, Hilgenfeld, R. | Deposit date: | 2020-02-15 | Release date: | 2020-03-04 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors. Science, 368, 2020
|
|
6Y7M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y7m by Molmil](/molmil-images/mine/6y7m) | Crystal structure of the complex resulting from the reaction between the SARS-CoV main protease and tert-butyl (1-((S)-3-cyclohexyl-1-(((S)-4-(cyclopropylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)amino)-1-oxopropan-2-yl)-2-oxo-1,2-dihydropyridin-3-yl)carbamate | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclohexyl-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{R})-2-oxidanylidene-3,4-dihydropyrrol-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Zhang, L, Lin, D, Hilgenfeld, R. | Deposit date: | 2020-03-01 | Release date: | 2020-03-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors. Science, 368, 2020
|
|
6Y2E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y2e by Molmil](/molmil-images/mine/6y2e) | |
6YBH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ybh by Molmil](/molmil-images/mine/6ybh) | Deoxyribonucleoside Kinase | Descriptor: | Deoxynucleoside kinase, GLYCEROL, Pyrrolo-dC, ... | Authors: | Allouche-Arnon, H, Bar-Shir, A, Dym, O. | Deposit date: | 2020-03-17 | Release date: | 2021-03-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Computationally designed dual-color MRI reporters for noninvasive imaging of transgene expression. Nat.Biotechnol., 40, 2022
|
|
6FS3
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6fs3 by Molmil](/molmil-images/mine/6fs3) | Phosphotriesterase PTE_A53_1 | Descriptor: | (2~{S})-2-methylpentanedioic acid, FORMIC ACID, Parathion hydrolase, ... | Authors: | Dym, O, Aggarwal, N, Albeck, S, Unger, T, Hamer Rogotner, S, Silman, I, Leader, H, Ashani, Y, Goldsmith, M, Greisen, P, Tawfik, D, Sussman, L.J. | Deposit date: | 2018-02-19 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Crystal structures of Bacterail Phosphotriesterase variant with high catalytic activity towards organophosphate nerve agents developed by use of structure-based design and molecular evolution To Be Published
|
|
3IIV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3iiv by Molmil](/molmil-images/mine/3iiv) | |
3IIO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3iio by Molmil](/molmil-images/mine/3iio) | |
3JXV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3jxv by Molmil](/molmil-images/mine/3jxv) | |
5NB5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nb5 by Molmil](/molmil-images/mine/5nb5) | |
5NBI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nbi by Molmil](/molmil-images/mine/5nbi) | |
7QI2
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7qi2 by Molmil](/molmil-images/mine/7qi2) | |
3JYM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3jym by Molmil](/molmil-images/mine/3jym) | |
3IIP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3iip by Molmil](/molmil-images/mine/3iip) | |
7JZT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jzt by Molmil](/molmil-images/mine/7jzt) | |
7JZJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7jzj by Molmil](/molmil-images/mine/7jzj) | |
1S0W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1s0w by Molmil](/molmil-images/mine/1s0w) | |
8QWQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8qwq by Molmil](/molmil-images/mine/8qwq) | |
6HYI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6hyi by Molmil](/molmil-images/mine/6hyi) | Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma cruzi at 1.4 A resolution in complex with inosine | Descriptor: | INOSINE, Protein kinase A regulatory subunit | Authors: | Volpato Santos, Y, Lorentzen, E, Basquin, J, Boshart, M. | Deposit date: | 2018-10-22 | Release date: | 2019-11-13 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.39944851 Å) | Cite: | Purine nucleosides replace cAMP in allosteric regulation of PKA in trypanosomatid pathogens. Elife, 12, 2024
|
|
6R99
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6r99 by Molmil](/molmil-images/mine/6r99) | |
6H4G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6h4g by Molmil](/molmil-images/mine/6h4g) | Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma brucei: E311A, T318R, V319A mutant bound to cAMP in the A site | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, INOSINE, Protein kinase A regulatory subunit | Authors: | Volpato Santos, Y, Lorentzen, E, Basquin, J, Boshart, M. | Deposit date: | 2018-07-21 | Release date: | 2019-08-14 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.143517 Å) | Cite: | Purine nucleosides replace cAMP in allosteric regulation of PKA in trypanosomatid pathogens. Elife, 12, 2024
|
|
8A6M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a6m by Molmil](/molmil-images/mine/8a6m) | |
8A4T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a4t by Molmil](/molmil-images/mine/8a4t) | crystal structures of diastereomer (S,S,S)-13b (13b-K) in complex with the SARS-CoV-2 Mpro | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, ~{tert}-butyl ~{N}-[1-[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | Authors: | Ibrahim, M, Hilgenfeld, R, Zhang, L. | Deposit date: | 2022-06-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J.Med.Chem., 65, 2022
|
|
8A4Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8a4q by Molmil](/molmil-images/mine/8a4q) | crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro. | Descriptor: | 3C-like proteinase nsp5, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Ibrahim, M, Hilgenfeld, R, Zhang, L. | Deposit date: | 2022-06-13 | Release date: | 2022-10-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease. J.Med.Chem., 65, 2022
|
|
6FLO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6flo by Molmil](/molmil-images/mine/6flo) | Regulatory subunit of a cAMP-independent protein kinase A from Trypanosoma brucei at 2.1 Angstrom resolution | Descriptor: | GLYCEROL, INOSINE, Protein kinase A regulatory subunit | Authors: | Volpato Santos, Y, Lorentzen, E, Basquin, J, Boshart, M. | Deposit date: | 2018-01-26 | Release date: | 2019-08-14 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (2.13868666 Å) | Cite: | Purine nucleosides replace cAMP in allosteric regulation of PKA in trypanosomatid pathogens. Elife, 12, 2024
|
|
3QA9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qa9 by Molmil](/molmil-images/mine/3qa9) | |