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PDB: 349 件
8CYZ
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BU of 8cyz by Molmil
Crystal structure of SARS-CoV-2 Mpro with compound C4
分子名称: 3C-like proteinase, N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-[4-(methylsulfanyl)phenyl]acetamide
著者Worrall, L.J, Lee, J, Strynadka, N.C.J.
登録日2022-05-24
公開日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants.
Emerg Microbes Infect, 12, 2023
8CZ7
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BU of 8cz7 by Molmil
Crystal structure of SARS-CoV-2 Mpro with compound C2
分子名称: 3C-like proteinase, N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)-N-(4-methoxyphenyl)acetamide
著者Worrall, L.J, Lee, J, Strynadka, N.C.J.
登録日2022-05-24
公開日2023-08-30
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants.
Emerg Microbes Infect, 12, 2023
8CYU
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BU of 8cyu by Molmil
Crystal structure of SARS-CoV-2 Mpro with compound C5
分子名称: 3C-like proteinase, N-[(4-chlorothiophen-2-yl)methyl]-N-[4-(dimethylamino)phenyl]-2-(isoquinolin-4-yl)acetamide
著者Worrall, L.J, Lee, J, Strynadka, N.C.J.
登録日2022-05-24
公開日2023-08-30
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants.
Emerg Microbes Infect, 12, 2023
8CZ4
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BU of 8cz4 by Molmil
Crystal structure of SARS-CoV-2 Mpro with compound C3
分子名称: 3C-like proteinase, N-(4-tert-butylphenyl)-N-[(4-chlorothiophen-2-yl)methyl]-2-(isoquinolin-4-yl)acetamide
著者Worrall, L.J, Lee, J, Strynadka, N.C.J.
登録日2022-05-24
公開日2023-08-30
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献A novel class of broad-spectrum active-site-directed 3C-like protease inhibitors with nanomolar antiviral activity against highly immune-evasive SARS-CoV-2 Omicron subvariants.
Emerg Microbes Infect, 12, 2023
8DRX
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BU of 8drx by Molmil
Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp10-nsp11 (C10) cut site sequence (form 2)
分子名称: Fusion protein of 3C-like proteinase nsp5 and nsp10-nsp11 (C10) cut site, SODIUM ION
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
8DRS
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BU of 8drs by Molmil
Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp6-nsp7 (C6) cut site sequence
分子名称: 3C-like proteinase nsp5
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
8DRT
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BU of 8drt by Molmil
Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp6-nsp7 (C6) cut site sequence (form 2)
分子名称: 3C-like proteinase nsp5
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
8DRR
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BU of 8drr by Molmil
Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp4-nsp5 (C4) cut site sequence
分子名称: 3C-like proteinase nsp5, SODIUM ION
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
8DRW
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BU of 8drw by Molmil
Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp9-nsp10 (C9) cut site sequence
分子名称: DI(HYDROXYETHYL)ETHER, Fusion protein of 3C-like proteinase nsp5 and nsp9-nsp10 (C9) cut site, PENTAETHYLENE GLYCOL, ...
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.67 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
8DRV
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BU of 8drv by Molmil
Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp8-nsp9 (C8) cut site sequence
分子名称: Fusion protein of 3C-like proteinase nsp5 and nsp8-nsp9 (C8) cut site, PENTAETHYLENE GLYCOL
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
8DRU
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BU of 8dru by Molmil
Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp7-nsp8 (C7) cut site sequence
分子名称: DI(HYDROXYETHYL)ETHER, Fusion protein of 3C-like proteinase nsp5 and nsp7-nsp8 (C7) cut site, PENTAETHYLENE GLYCOL, ...
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.31 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
8DRY
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BU of 8dry by Molmil
Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp12-nsp13 (C12) cut site sequence
分子名称: DI(HYDROXYETHYL)ETHER, Fusion protein of 3C-like proteinase nsp5 and nsp12-nsp13 (C12) cut site
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-21
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
8DS0
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BU of 8ds0 by Molmil
Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp14-nsp15 (C14) cut site sequence (form 2)
分子名称: 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
8DRZ
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BU of 8drz by Molmil
Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp13-nsp14 (C13) cut site sequence
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, ...
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.98 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
8DS2
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BU of 8ds2 by Molmil
Structure of SARS-CoV-2 Mpro in complex with the nsp13-nsp14 (C13) cut site sequence (form 2)
分子名称: 3C-like proteinase nsp5, GLYCEROL, SODIUM ION
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-28
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
8DS1
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BU of 8ds1 by Molmil
Structure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cut site sequence
分子名称: 3C-like proteinase nsp5, DI(HYDROXYETHYL)ETHER, SODIUM ION
著者Lee, J, Kenward, C, Worrall, L.J, Vuckovic, M, Paetzel, M, Strynadka, N.C.J.
登録日2022-07-21
公開日2022-09-28
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.19 Å)
主引用文献X-ray crystallographic characterization of the SARS-CoV-2 main protease polyprotein cleavage sites essential for viral processing and maturation.
Nat Commun, 13, 2022
7LBU
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BU of 7lbu by Molmil
Crystal structure of the Propionibacterium acnes surface sialidase
分子名称: ACETATE ION, Exo-alpha-sialidase, PHOSPHATE ION
著者Yu, A.C.Y, Volkers, G, Strynadka, N.C.J.
登録日2021-01-08
公開日2021-12-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Crystal structure of the Propionibacterium acnes surface sialidase, a drug target for P. acnes-associated diseases.
Glycobiology, 32, 2022
7LBV
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BU of 7lbv by Molmil
Crystal structure of the Propionibacterium acnes surface sialidase in complex with Neu5Ac2en
分子名称: 2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC ACID, Exo-alpha-sialidase, PHOSPHATE ION
著者Yu, A.C.Y, Volkers, G, Strynadka, N.C.J.
登録日2021-01-09
公開日2021-12-08
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Crystal structure of the Propionibacterium acnes surface sialidase, a drug target for P. acnes-associated diseases.
Glycobiology, 32, 2022
7JP1
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BU of 7jp1 by Molmil
Structure of wild-type substrate free SARS-CoV-2 Mpro.
分子名称: 3C-like proteinase
著者Lee, J, Worrall, L.J, Paetzel, M, Strynadka, N.C.J.
登録日2020-08-07
公開日2020-10-07
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site.
Nat Commun, 11, 2020
7KCX
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BU of 7kcx by Molmil
Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) mutant (R200L) in complex with cefoxitin
分子名称: (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, GLYCEROL, Penicillin-binding protein 4, ...
著者Alexander, J.A.N, Strynadka, N.C.J.
登録日2020-10-07
公開日2021-06-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献PBP4-mediated beta-lactam resistance among clinical strains of Staphylococcus aureus.
J.Antimicrob.Chemother., 76, 2021
7KCV
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BU of 7kcv by Molmil
Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) mutant (R200L)
分子名称: Penicillin-binding protein 4, ZINC ION
著者Alexander, J.A.N, Strynadka, N.C.J.
登録日2020-10-07
公開日2021-06-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献PBP4-mediated beta-lactam resistance among clinical strains of Staphylococcus aureus.
J.Antimicrob.Chemother., 76, 2021
7KCY
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BU of 7kcy by Molmil
Crystal structure of S. aureus penicillin-binding protein 4 (PBP4) with cefoxitin
分子名称: (2R)-2-{(1S)-1-methoxy-2-oxo-1-[(thiophen-2-ylacetyl)amino]ethyl}-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid, GLYCEROL, Penicillin-binding protein 4, ...
著者Alexander, J.A.N, Strynadka, N.C.J.
登録日2020-10-07
公開日2021-06-30
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献PBP4-mediated beta-lactam resistance among clinical strains of Staphylococcus aureus.
J.Antimicrob.Chemother., 76, 2021
7JLR
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Crystal structure of Bacillus subtilis UppS in complex with JPD447
分子名称: 7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine, Isoprenyl transferase
著者Workman, S.D, Strynadka, N.C.J.
登録日2020-07-30
公開日2021-08-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Insights into the Inhibition of Undecaprenyl Pyrophosphate Synthase from Gram-Positive Bacteria.
J.Med.Chem., 64, 2021
7JLM
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BU of 7jlm by Molmil
Crystal structure of Bacillus subtilis UppS in complex with MAC-0547630
分子名称: 7-(azepan-1-yl)-3-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]pyrimidine, CITRIC ACID, Isoprenyl transferase
著者Workman, S.D, Strynadka, N.C.J.
登録日2020-07-29
公開日2021-08-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Structural Insights into the Inhibition of Undecaprenyl Pyrophosphate Synthase from Gram-Positive Bacteria.
J.Med.Chem., 64, 2021
7JLI
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BU of 7jli by Molmil
Crystal structure of Bacillus subtilis UppS
分子名称: DI(HYDROXYETHYL)ETHER, Isoprenyl transferase
著者Workman, S.D, Strynadka, N.C.J.
登録日2020-07-29
公開日2021-08-04
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Structural Insights into the Inhibition of Undecaprenyl Pyrophosphate Synthase from Gram-Positive Bacteria.
J.Med.Chem., 64, 2021

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件を2024-08-28に公開中

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