8GTP
 
 | | cryo-EM structure of Omicron BA.5 S protein in complex with XGv289 | | 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: | Xia, X.Y, Zhang, Y.Y, Chi, X.M, Huang, B.D, Wu, L.S, Zhou, Q. | | Deposit date: | 2022-09-08 | | Release date: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Comprehensive structural analysis reveals broad-spectrum neutralizing antibodies against SARS-CoV-2 Omicron variants.
Cell Discov, 9, 2023
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8GTO
 | | cryo-EM structure of Omicron BA.5 S protein in complex with XGv282 | | 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: | Xia, X.Y, Zhang, Y.Y, Chi, X.M, Huang, B.D, Wu, L.S, Zhou, Q. | | Deposit date: | 2022-09-08 | | Release date: | 2023-07-12 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Comprehensive structural analysis reveals broad-spectrum neutralizing antibodies against SARS-CoV-2 Omicron variants.
Cell Discov, 9, 2023
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8GOU
 | | Omicron BA.4/5 SARS-CoV-2 S in complex with TH003 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH003 Fab heavy chain, ... | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-25 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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8GON
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8GOP
 | | SARS-CoV-2 specific private TCR RLQ7 | | Descriptor: | SARS-CoV-2 specific private TCR RLQ7 alpha, SARS-CoV-2 specific private TCR RLQ7 beta | | Authors: | Wu, D, Mariuzza, R.A. | | Deposit date: | 2022-08-25 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structural insights into protection against a SARS-CoV-2 spike variant by T cell receptor (TCR) diversity.
J.Biol.Chem., 299, 2023
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8GOM
 | | SARS-CoV-2 specific private TCR RLQ7 in complex with RLQ-HLA-A2 | | Descriptor: | Beta-2-microglobulin, MHC class I antigen, SARS-CoV-2 specific private TCR RLQ7 alpha, ... | | Authors: | Wu, D, Mariuzza, R.A. | | Deposit date: | 2022-08-25 | | Release date: | 2023-03-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.783 Å) | | Cite: | Structural insights into protection against a SARS-CoV-2 spike variant by T cell receptor (TCR) diversity.
J.Biol.Chem., 299, 2023
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8E7N
 | | Crystal structure of beluga whale Gammacoronavirus SW1 Mpro with GC-376 captured in two conformational states | | Descriptor: | (1R,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, GLYCEROL, ... | | Authors: | Shaqra, A.M, Schiffer, C.A. | | Deposit date: | 2022-08-24 | | Release date: | 2023-03-29 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses.
Viruses, 15, 2023
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8E7C
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8E68
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a p-fluorodimethyl oxybenzene inhibitor | | Descriptor: | (1S,2S)-2-[(N-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, N~2~-{[2-(4-fluorophenoxy)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, ... | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E65
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorodimethyl oxybenzene inhibitor | | Descriptor: | (1S,2S)-2-[(N-{[2-(4-chlorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E64
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a benzimidazole dimethyl sulfane inhibitor | | Descriptor: | (1S,2S)-2-{[N-({2-[(1H-benzimidazol-2-yl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1~{R},2~{S})-2-[[(2~{S})-2-[[2-(1~{H}-benzimidazol-2-ylsulfanyl)-2-methyl-propoxy]carbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid;molecular oxygen, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E63
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl sulfane inhibitor | | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-28 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E5X
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | | Descriptor: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, ... | | Authors: | Lovell, S, Machen, A.J, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E6E
 | | Crystal structure of MERS 3CL protease in complex with a phenyl sulfane inhibitor | | Descriptor: | (1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid, 2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},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, Orf1a protein | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Madden, T.K, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E6A
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorophenylethanol based inhibitor | | Descriptor: | (1R,2S)-2-[(N-{[(2S)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3R)-2-oxo-3,4-dihydro-2H-pyrrol-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[(2R)-2-(3-chlorophenyl)-2-hydroxypropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E69
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-fluorodimethyl oxybenzene inhibitor | | Descriptor: | (1R,2S)-2-[(N-{[2-(3-fluorophenoxy)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E61
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a m-chlorophenyl dimethyl sulfane inhibitor | | Descriptor: | (1R,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-{[N-({2-[(3-chlorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase, ... | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Madden, T.K, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E6C
 | | Crystal structure of MERS 3CL protease in complex with a m-fluorophenyl dimethyl sulfane inhibitor | | Descriptor: | Orf1a protein, [2-(3-fluorophenyl)sulfanyl-2-methyl-propyl] ~{N}-[(2~{S})-1-[[3-[(3~{S})-2-$l^{3}-oxidanylidenepyrrolidin-3-yl]-1-$l^{1}-oxidanylsulfonyl-1-oxidanyl-propan-2-yl]-$l^{2}-azanyl]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E6B
 | | Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | | Descriptor: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, Orf1a protein | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E5Z
 | | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl sulfonyl benzene inhibitor | | Descriptor: | (1R,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (1S,2S)-2-[(N-{[2-(benzenesulfonyl)-2-methylpropoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase | | Authors: | Lovell, S, Liu, L, Battaile, K.P, Miller, M.J, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E6D
 | | Crystal structure of MERS 3CL protease in complex with a p-fluorophenyl dimethyl sulfane inhibitor | | Descriptor: | (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | | Deposit date: | 2022-08-22 | | Release date: | 2022-09-07 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV).
Eur.J.Med.Chem., 254, 2023
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8E5C
 | | Crystal Structure of SARS CoV-2 Mpro mutant L50F with Nirmatrelvir captured in two conformational states | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Shaqra, A.M, Schiffer, C.A. | | Deposit date: | 2022-08-20 | | Release date: | 2024-02-07 | | Last modified: | 2024-04-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Contributions of Hyperactive Mutations in M pro from SARS-CoV-2 to Drug Resistance.
Acs Infect Dis., 10, 2024
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7YVL
 | | Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH272 Fab | | Descriptor: | Spike glycoprotein, TH272 Fab heavy chain, TH272 Fab light chain | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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7YVI
 | | Omicron BA.4/5 SARS-CoV-2 S in complex with TH236 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH236 Fab heavy chain, ... | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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7YVN
 | | Omicron BA.4/5 SARS-CoV-2 S in complex with TH281 Fab | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, TH281 Fab heavy chain, ... | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
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