8GZ5
 
 | | Crystal structure of neutralizing VHH P17 in complex with SARS-CoV-2 Alpha variant spike receptor-binding domain | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody P17, ... | | Authors: | Yamaguchi, K, Anzai, I, Maeda, R, Moriguchi, M, Watanabe, T, Imura, A, Takaori-Kondo, A, Inoue, T. | | Deposit date: | 2022-09-25 | | Release date: | 2022-12-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural insights into the rational design of a nanobody that binds with high affinity to the SARS-CoV-2 spike variant.
J.Biochem., 173, 2023
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8GZ6
 | | Crystal structure of neutralizing VHH P17 in complex with SARS-CoV-2 Alpha variant spike receptor-binding domain | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Nanobody P17 | | Authors: | Yamaguchi, K, Anzai, I, Maeda, R, Moriguchi, M, Watanabe, T, Imura, A, Takaori-Kondo, A, Inoue, T. | | Deposit date: | 2022-09-25 | | Release date: | 2022-12-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structural insights into the rational design of a nanobody that binds with high affinity to the SARS-CoV-2 spike variant.
J.Biochem., 173, 2023
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8ELJ
 | | SARS-CoV-2 spike glycoprotein in complex with the ICO-hu23 neutralizing antibody Fab fragment | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ICO-hu23 antibody Fab heavy chain, ... | | Authors: | Yee, A.W, Morizumi, T, Kim, K, Kuo, A, Ernst, O.P. | | Deposit date: | 2022-09-24 | | Release date: | 2023-07-19 | | Last modified: | 2023-08-16 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Broadly neutralizing humanized SARS-CoV-2 antibody binds to a conserved epitope on Spike and provides antiviral protection through inhalation-based delivery in non-human primates.
Plos Pathog., 19, 2023
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8ELH
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8ELG
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8EL2
 | | SARS-CoV-2 RBD bound to neutralizing antibody Fab ICO-hu23 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Fab ICO-hu23 Heavy Chain, Fab ICO-hu23 Light Chain, ... | | Authors: | Besaw, J.E, Kuo, A, Morizumi, T, Ernst, O.P. | | Deposit date: | 2022-09-22 | | Release date: | 2023-07-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Broadly neutralizing humanized SARS-CoV-2 antibody binds to a conserved epitope on Spike and provides antiviral protection through inhalation-based delivery in non-human primates.
Plos Pathog., 19, 2023
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8B56
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the inhibitor GD-9 | | Descriptor: | (2~{S})-4-(2-chloranylethanoyl)-1-(3,4-dichlorophenyl)-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide, 3C-like proteinase nsp5, BROMIDE ION, ... | | Authors: | Straeter, N, Muller, C.E, Claff, T, Sylvester, K, Weisse, R, Gao, S, Song, L, Liu, X, Zhan, P. | | Deposit date: | 2022-09-21 | | Release date: | 2023-08-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.823 Å) | | Cite: | Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors.
J.Med.Chem., 65, 2022
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8EKE
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8EIR
 | | SARS-CoV-2 polyprotein substrate regulates the stepwise Mpro cleavage reaction | | Descriptor: | 3C-like proteinase nsp5, nsp7-nsp10 of Replicase polyprotein 1a | | Authors: | Narwal, M, Edwards, T, Armache, J.P, Murakami, K.S. | | Deposit date: | 2022-09-15 | | Release date: | 2023-04-26 | | Last modified: | 2023-05-24 | | Method: | ELECTRON MICROSCOPY (2.49 Å) | | Cite: | SARS-CoV-2 polyprotein substrate regulates the stepwise M pro cleavage reaction.
J.Biol.Chem., 299, 2023
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8GTQ
 | | cryo-EM structure of Omicron BA.5 S protein in complex with S2L20 | | 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: | 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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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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8B0T
 | | SARS-CoV-2 Main Protease adduct with Au(PEt3)Br | | Descriptor: | 3C-like proteinase nsp5, GOLD ION | | Authors: | Massai, L, Grifagni, D, De Santis, A, Geri, A, Calderone, V, Cantini, F, Banci, L, Messori, L. | | Deposit date: | 2022-09-08 | | Release date: | 2022-12-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Gold-Based Metal Drugs as Inhibitors of Coronavirus Proteins: The Inhibition of SARS-CoV-2 Main Protease by Auranofin and Its Analogs.
Biomolecules, 12, 2022
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8B0S
 | | SARS-COV-2 Main Protease adduct with Au(NHC)Cl | | Descriptor: | 3C-like proteinase nsp5, GOLD ION | | Authors: | Massai, L, Grifagni, D, Desantis, A, Geri, A, Calderone, V, Cantini, F, Messori, L, Banci, L. | | Deposit date: | 2022-09-08 | | Release date: | 2022-12-28 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Gold-Based Metal Drugs as Inhibitors of Coronavirus Proteins: The Inhibition of SARS-CoV-2 Main Protease by Auranofin and Its Analogs.
Biomolecules, 12, 2022
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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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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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8GON
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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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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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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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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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