6W2A
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6w2a by Molmil](/molmil-images/mine/6w2a) | 1.65 A resolution structure of SARS-CoV 3CL protease in complex with inhibitor 7j | Descriptor: | (1S,2S)-2-[(N-{[(4,4-difluorocyclohexyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Replicase polyprotein 1a, [4,4-bis(fluoranyl)cyclohexyl]methyl ~{N}-[(2~{S})-1-[[(1~{R},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | Authors: | Kashipathy, M.M, Lovell, S, Battaile, K.P, Rathnayake, A.D, Zheng, J, Kim, Y, Nguyen, H.N, Chang, K.O, Groutas, W.C. | Deposit date: | 2020-03-05 | Release date: | 2020-08-12 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | 3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice. Sci Transl Med, 12, 2020
|
|
6M3M
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m3m by Molmil](/molmil-images/mine/6m3m) | |
5R82
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5r82 by Molmil](/molmil-images/mine/5r82) | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z219104216 | Descriptor: | 3C-like proteinase, 6-(ethylamino)pyridine-3-carbonitrile, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.31 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
|
|
5R84
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5r84 by Molmil](/molmil-images/mine/5r84) | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z31792168 | Descriptor: | 2-cyclohexyl-~{N}-pyridin-3-yl-ethanamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
|
|
5R80
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5r80 by Molmil](/molmil-images/mine/5r80) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z18197050 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, methyl 4-sulfamoylbenzoate | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
|
|
5R7Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5r7z by Molmil](/molmil-images/mine/5r7z) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1220452176 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
|
|
6M39
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m39 by Molmil](/molmil-images/mine/6m39) | Cryo-EM structure of SADS-CoV spike | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Ouyang, S, Hongxin, G. | Deposit date: | 2020-03-03 | Release date: | 2020-08-26 | Last modified: | 2020-11-11 | Method: | ELECTRON MICROSCOPY (3.55 Å) | Cite: | Cryo-electron Microscopy Structure of the Swine Acute Diarrhea Syndrome Coronavirus Spike Glycoprotein Provides Insights into Evolution of Unique Coronavirus Spike Proteins. J.Virol., 94, 2020
|
|
6Y84
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y84 by Molmil](/molmil-images/mine/6y84) | SARS-CoV-2 main protease with unliganded active site (2019-nCoV, coronavirus disease 2019, COVID-19) | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | Authors: | Owen, C.D, Lukacik, P, Strain-Damerell, C.M, Douangamath, A, Powell, A.J, Fearon, D, Brandao-Neto, J, Crawshaw, A.D, Aragao, D, Williams, M, Flaig, R, Hall, D.R, McAuley, K.E, Mazzorana, M, Stuart, D.I, von Delft, F, Walsh, M.A. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.39 Å) | Cite: | COVID-19 main protease with unliganded active site To Be Published
|
|
5R83
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5r83 by Molmil](/molmil-images/mine/5r83) | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z44592329 | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-phenyl-N'-pyridin-3-ylurea | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
|
|
5R81
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5r81 by Molmil](/molmil-images/mine/5r81) | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z1367324110 | Descriptor: | 1-methyl-3,4-dihydro-2~{H}-quinoline-7-sulfonamide, 3C-like proteinase, DIMETHYL SULFOXIDE | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 2020
|
|
5R7Y
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5r7y by Molmil](/molmil-images/mine/5r7y) | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z45617795 | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | Deposit date: | 2020-03-03 | Release date: | 2020-03-11 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease. Nat Commun, 11, 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
|
|
6M2N
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m2n by Molmil](/molmil-images/mine/6m2n) | SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor | Descriptor: | 3C-like proteinase, 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one | Authors: | Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C. | Deposit date: | 2020-02-28 | Release date: | 2020-04-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.198 Å) | Cite: | Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients. Acta Pharmacol.Sin., 41, 2020
|
|
6M2Q
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m2q by Molmil](/molmil-images/mine/6m2q) | SARS-CoV-2 3CL protease (3CL pro) apo structure (space group C21) | Descriptor: | 3C-like proteinase | Authors: | Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C. | Deposit date: | 2020-02-28 | Release date: | 2020-04-15 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients. Acta Pharmacol.Sin., 41, 2020
|
|
6VYO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vyo by Molmil](/molmil-images/mine/6vyo) | Crystal structure of RNA binding domain of nucleocapsid phosphoprotein from SARS coronavirus 2 | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLYCEROL, ... | Authors: | Chang, C, Michalska, K, Jedrzejczak, R, Maltseva, N, Endres, M, Godzik, A, Kim, Y, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID) | Deposit date: | 2020-02-27 | Release date: | 2020-03-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Epitopes recognition of SARS-CoV-2 nucleocapsid RNA binding domain by human monoclonal antibodies. Iscience, 27, 2024
|
|
6M18
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m18 by Molmil](/molmil-images/mine/6m18) | ACE2-B0AT1 complex | Descriptor: | 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Yan, R.H, Zhang, Y.Y, Li, Y.N, Xia, L, Zhou, Q. | Deposit date: | 2020-02-25 | Release date: | 2020-03-11 | Last modified: | 2020-11-04 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis for the recognition of SARS-CoV-2 by full-length human ACE2. Science, 367, 2020
|
|
6M1D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m1d by Molmil](/molmil-images/mine/6m1d) | ACE2-B0AT1 complex, open conformation | Descriptor: | Angiotensin-converting enzyme 2, Sodium-dependent neutral amino acid transporter B(0)AT1 | Authors: | Yan, R.H, Zhang, Y.Y, Li, Y.N, Xia, L, Zhou, Q. | Deposit date: | 2020-02-25 | Release date: | 2020-03-11 | Last modified: | 2020-04-08 | Method: | ELECTRON MICROSCOPY (4.5 Å) | Cite: | Structural basis for the recognition of SARS-CoV-2 by full-length human ACE2. Science, 367, 2020
|
|
6M17
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m17 by Molmil](/molmil-images/mine/6m17) | The 2019-nCoV RBD/ACE2-B0AT1 complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Yan, R.H, Zhang, Y.Y, Li, Y.N, Xia, L, Guo, Y.Y, Zhou, Q. | Deposit date: | 2020-02-24 | Release date: | 2020-03-11 | Last modified: | 2021-03-10 | Method: | ELECTRON MICROSCOPY (2.9 Å) | Cite: | Structural basis for the recognition of SARS-CoV-2 by full-length human ACE2. Science, 367, 2020
|
|
6M0K
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m0k by Molmil](/molmil-images/mine/6m0k) | The crystal structure of COVID-19 main protease in complex with an inhibitor 11b | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | Deposit date: | 2020-02-22 | Release date: | 2020-04-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.504 Å) | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science, 368, 2020
|
|
6M03
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6m03 by Molmil](/molmil-images/mine/6m03) | The crystal structure of COVID-19 main protease in apo form | Descriptor: | 3C-like proteinase | Authors: | Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Rao, Z. | Deposit date: | 2020-02-19 | Release date: | 2020-03-11 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2. Proc.Natl.Acad.Sci.USA, 119, 2022
|
|
6LZE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lze by Molmil](/molmil-images/mine/6lze) | The crystal structure of COVID-19 main protease in complex with an inhibitor 11a | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide | Authors: | Zhang, B, Zhang, Y, Jing, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H. | Deposit date: | 2020-02-19 | Release date: | 2020-04-29 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.505 Å) | Cite: | Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease. Science, 368, 2020
|
|
6LZ6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lz6 by Molmil](/molmil-images/mine/6lz6) | |
6LZ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lz8 by Molmil](/molmil-images/mine/6lz8) | |
6VW1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6vw1 by Molmil](/molmil-images/mine/6vw1) | Structure of SARS-CoV-2 chimeric receptor-binding domain complexed with its receptor human ACE2 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Shang, J, Ye, G, Shi, K, Wan, Y.S, Aihara, H, Li, F. | Deposit date: | 2020-02-18 | Release date: | 2020-03-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Structural basis of receptor recognition by SARS-CoV-2. Nature, 581, 2020
|
|
6Y2G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6y2g by Molmil](/molmil-images/mine/6y2g) | Crystal structure (orthorhombic 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 nsp5, ~{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: | 2024-02-14 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved alpha-ketoamide inhibitors. Science, 368, 2020
|
|