9ASV
| Crystal structure of SARS-CoV-2 3CL protease in complex with a benzyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-benzyl-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
|
|
8X55
| BA.2.86 Spike Trimer with T356K mutation (3 RBD down) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Yue, C, Liu, P. | Deposit date: | 2023-11-16 | Release date: | 2024-06-26 | Last modified: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (3.75 Å) | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity. Natl Sci Rev, 11, 2024
|
|
9ATD
| Crystal structure of MERS 3CL protease in complex with a ethylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer) inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
|
|
8XKE
| The structure of HLA-A/14-3-D | Descriptor: | Beta-2-microglobulin, GLU-VAL-ASP-ASN-ALA-THR-ARG-PHE-ALA-SER-VAL-TYR, HLA class I heavy chain | Authors: | Zhang, J.N, Yue, C, Liu, J, Sun, Z.Y. | Deposit date: | 2023-12-23 | Release date: | 2024-07-10 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Uncommon P1 Anchor-featured Viral T Cell Epitope Preference within HLA-A*2601 and HLA-A*0101 Individuals. Immunohorizons, 8, 2024
|
|
8WHS
| Spike Trimer of BA.2.86 in complex with one hACE2 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, Processed angiotensin-converting enzyme 2, ... | Authors: | Yue, C, Liu, P. | Deposit date: | 2023-09-23 | Release date: | 2024-07-03 | Last modified: | 2024-08-21 | Method: | ELECTRON MICROSCOPY (3.33 Å) | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity. Natl Sci Rev, 11, 2024
|
|
9AT5
| Crystal structure of SARS-CoV-2 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
|
|
9ATT
| Crystal structure of MERS 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer) | Descriptor: | (1R,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-27 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
|
|
9AT1
| Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (R-enantiomer) | Descriptor: | (1S,2S)-2-{[N-({[(2R)-1-(cyclohexylmethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, TETRAETHYLENE GLYCOL | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
|
|
9ATF
| Crystal structure of MERS 3CL protease in complex with a 1-methyl-4,4-difluorocyclohexyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(4,4-difluorocyclohexyl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
|
|
9BAF
| Solution NMR structure of conofurin-Delta | Descriptor: | Alpha-conotoxin LvIA | Authors: | Harvey, P.J, Craik, D.J, Hone, A.J, McIntosh, J.M. | Deposit date: | 2024-04-04 | Release date: | 2024-07-03 | Method: | SOLUTION NMR | Cite: | Design, Synthesis, and Structure-Activity Relationships of Novel Peptide Derivatives of the Severe Acute Respiratory Syndrome-Coronavirus-2 Spike-Protein that Potently Inhibit Nicotinic Acetylcholine Receptors. J.Med.Chem., 67, 2024
|
|
9AT3
| Crystal structure of SARS-CoV-2 3CL protease in complex with an ethylcyclohexyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-(2-cyclohexylethyl)-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, ... | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
|
|
9ATI
| Crystal structure of MERS 3CL protease in complex with a racemic bicyclo[2.2.1]heptenyl-methyl 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(3S)-1-{[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-3-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
|
|
9ATG
| Crystal structure of MERS 3CL protease in complex with a 2,2-difluoro-5-methylbenzo[1,3]dioxole 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[({(2S)-1-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)methyl]-5-oxopyrrolidin-2-yl}methoxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
|
|
9ATH
| Crystal structure of MERS 3CL protease in complex with a methylbicyclo[2.2.1]heptene 2-pyrrolidone inhibitor | Descriptor: | (1R,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({[(2S)-1-{[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-yl]methyl}-5-oxopyrrolidin-2-yl]methoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5 | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2024-02-26 | Release date: | 2024-07-10 | Last modified: | 2024-08-07 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-Guided Design of Potent Coronavirus Inhibitors with a 2-Pyrrolidone Scaffold: Biochemical, Crystallographic, and Virological Studies. J.Med.Chem., 67, 2024
|
|
8X50
| BA.2.86 Spike Trimer with ins483V mutation (1 RBD up) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Yue, C, Liu, P. | Deposit date: | 2023-11-16 | Release date: | 2024-06-26 | Last modified: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (3.82 Å) | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity. Natl Sci Rev, 11, 2024
|
|
8X5R
| SARS-CoV-2 BA.2.75 Spike with K356T mutation (1 RBD up) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Yue, C, Liu, P. | Deposit date: | 2023-11-17 | Release date: | 2024-07-03 | Last modified: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (3.72 Å) | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity. Natl Sci Rev, 11, 2024
|
|
8XUT
| XBB.1.5 Spike Trimer in complex with heparan sulfate | Descriptor: | 2-O-sulfo-beta-L-altropyranuronic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Yue, C, Liu, P, Mao, X. | Deposit date: | 2024-01-14 | Release date: | 2024-07-03 | Last modified: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity. Natl Sci Rev, 11, 2024
|
|
8XUR
| BA.2.86 Spike Trimer in complex with heparan sulfate | Descriptor: | 2-O-sulfo-beta-L-altropyranuronic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Yue, C, Liu, P. | Deposit date: | 2024-01-14 | Release date: | 2024-07-03 | Last modified: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (3.85 Å) | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity. Natl Sci Rev, 11, 2024
|
|
8X4H
| SARS-CoV-2 JN.1 Spike | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | Authors: | Yue, C, Liu, P. | Deposit date: | 2023-11-15 | Release date: | 2024-07-03 | Last modified: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (3.65 Å) | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity. Natl Sci Rev, 11, 2024
|
|
8X5Q
| SARS-CoV-2 BA.2.75 Spike with K356T mutation (3 RBD down) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein | Authors: | Yue, C, Liu, P. | Deposit date: | 2023-11-17 | Release date: | 2024-07-03 | Last modified: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (3.47 Å) | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity. Natl Sci Rev, 11, 2024
|
|
8XUU
| BA.2.86-T356K Spike Trimer in complex with heparan sulfate (Local refinement) | Descriptor: | 2-O-sulfo-beta-L-altropyranuronic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Yue, C, Liu, P. | Deposit date: | 2024-01-14 | Release date: | 2024-07-03 | Last modified: | 2024-08-14 | Method: | ELECTRON MICROSCOPY (3.69 Å) | Cite: | Spike N354 glycosylation augments SARS-CoV-2 fitness for human adaptation through structural plasticity. Natl Sci Rev, 11, 2024
|
|
7NNG
| Crystal structure of the SARS-CoV-2 helicase in complex with Z2327226104 | Descriptor: | 1-(2-methylphenyl)-1,2,3-triazole-4-carboxylic acid, PHOSPHATE ION, SARS-CoV-2 helicase NSP13, ... | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Bountra, C, Gileadi, O. | Deposit date: | 2021-02-24 | Release date: | 2021-04-07 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase. Nat Commun, 12, 2021
|
|
7NF5
| Crystal structure of MG-132 covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup C2. | Descriptor: | 1,2-ETHANEDIOL, 3C-like proteinase, CHLORIDE ION, ... | Authors: | Costanzi, E, Demitri, N, Giabbai, B, Storici, P. | Deposit date: | 2021-02-05 | Release date: | 2021-04-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Structural and Biochemical Analysis of the Dual Inhibition of MG-132 against SARS-CoV-2 Main Protease (Mpro/3CLpro) and Human Cathepsin-L. Int J Mol Sci, 22, 2021
|
|
7NKT
| RBD domain of SARS-CoV2 in complex with neutralizing nanobody NM1226 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, ... | Authors: | Ostertag, E, Zocher, G, Stehle, T. | Deposit date: | 2021-02-18 | Release date: | 2021-05-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | NeutrobodyPlex-monitoring SARS-CoV-2 neutralizing immune responses using nanobodies. Embo Rep., 22, 2021
|
|
7N0R
| |