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7ME0
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Cryo-EM structure of SARS-CoV-2 NSP15 NendoU at pH 6.0
Descriptor: Uridylate-specific endoribonuclease
Authors:Godoy, A.S, Song, Y, Nakamura, A.M, Noske, G.D, Gawriljuk, V.O, Fernandes, R.S, Oliva, G.
Deposit date:2021-04-06
Release date:2021-04-14
Last modified:2024-05-29
Method:ELECTRON MICROSCOPY (2.48 Å)
Cite:Allosteric regulation and crystallographic fragment screening of SARS-CoV-2 NSP15 endoribonuclease.
Nucleic Acids Res., 2023
7O46
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BU of 7o46 by Molmil
Crystal Structure of SARS-CoV-2 main protease (Nsp5) in complex with compound 17
Descriptor: 2-cyclobutyl-7-isoquinolin-4-yl-5,7-diazaspiro[3.4]octane-6,8-dione, 3C-like proteinase nsp5
Authors:Talibov, V.O.
Deposit date:2021-04-05
Release date:2022-02-23
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses.
J.Am.Chem.Soc., 144, 2022
7EK6
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BU of 7ek6 by Molmil
Structure of viral peptides IPB19/N52
Descriptor: Spike protein S2
Authors:Yu, D, Qin, B, Cui, S, He, Y.
Deposit date:2021-04-04
Release date:2021-06-09
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.243 Å)
Cite:Structure-based design and characterization of novel fusion-inhibitory lipopeptides against SARS-CoV-2 and emerging variants.
Emerg Microbes Infect, 10, 2021
7EK0
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BU of 7ek0 by Molmil
Complex Structure of antibody BD-503 and RBD-N501Y of COVID-19
Descriptor: Heavy Chain of BD-503, Light Chain of BD-503, Spike protein S1
Authors:Xu, H, Wang, B, Zhao, T.N, Su, X.D.
Deposit date:2021-04-03
Release date:2022-04-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Structure-based analyses of neutralization antibodies interacting with naturally occurring SARS-CoV-2 RBD variants.
Cell Res., 31, 2021
7EJZ
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BU of 7ejz by Molmil
Complex Structure of antibody BD-503 and RBD-S477N of COVID-19
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy Chain of BD-503, Light Chain of BD-503, ...
Authors:Xu, H, Wang, B, Zhao, T.N, Su, X.D.
Deposit date:2021-04-03
Release date:2022-04-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.63 Å)
Cite:Structure-based analyses of neutralization antibodies interacting with naturally occurring SARS-CoV-2 RBD variants.
Cell Res., 31, 2021
7EJY
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BU of 7ejy by Molmil
Complex Structure of antibody BD-503 and RBD of COVID-19
Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy Chain of BD-503, Light Chain of BD-503, ...
Authors:Xu, H, Wang, B, Zhao, T.N, Su, X.D.
Deposit date:2021-04-03
Release date:2022-04-13
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (3.04 Å)
Cite:Structure-based analyses of neutralization antibodies interacting with naturally occurring SARS-CoV-2 RBD variants.
Cell Res., 31, 2021
7MBG
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BU of 7mbg by Molmil
SARS-CoV-2 Main protease in orthorhombic space group
Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:Fearon, D, Douangamath, A, von Delft, F, Noske, G.D, Nakamura, A.M, Gawriljuk, V.O, Lima, G.M.A, Zeri, A.C.M, Nascimento, A.F.Z, Oliva, G, Godoy, A.S.
Deposit date:2021-03-31
Release date:2021-04-07
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:A Crystallographic Snapshot of SARS-CoV-2 Main Protease Maturation Process.
J.Mol.Biol., 433, 2021
7MB9
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BU of 7mb9 by Molmil
SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp10/11 (P6-P1)
Descriptor: 3C-like proteinase, ARG-GLU-PRO-MET-LEU-GLN
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB4
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BU of 7mb4 by Molmil
SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp4/5 (P6-P1)
Descriptor: 3C-like proteinase, THR-SER-ALA-VAL-LEU-GLN
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB8
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BU of 7mb8 by Molmil
SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp8/9 (P6-P1)
Descriptor: 3C-like proteinase, SER-ALA-VAL-LYS-LEU-GLN
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.62 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB5
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BU of 7mb5 by Molmil
SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp5/6 (P6-P1)
Descriptor: 3C-like proteinase, SER-GLY-VAL-THR-PHE-GLN
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB6
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BU of 7mb6 by Molmil
SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp6/7 (P6-P1)
Descriptor: 3C-like proteinase, LYS-VAL-ALA-THR-VAL-GLN
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MB7
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BU of 7mb7 by Molmil
SARS-CoV-2 Main Protease (Mpro) C145A in Complex with Cleavage Site Nsp7/8 (P6-P1)
Descriptor: 3C-like proteinase, ASN-ARG-ALA-THR-LEU-GLN
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-06-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance.
Nat Commun, 13, 2022
7MAZ
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BU of 7maz by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
Descriptor: 3C-like proteinase, 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM139
To Be Published
7MB3
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BU of 7mb3 by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145
Descriptor: 3C-like proteinase, N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.81 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM145
To Be Published
7MAT
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BU of 7mat by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR
Descriptor: 3C-like proteinase, D-phenylalanyl-N-[(3S)-6-carbamimidamido-1-chloro-2-oxohexan-3-yl]-L-phenylalaninamide, SULFATE ION
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.74 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR
To Be Published
7MB2
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BU of 7mb2 by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144
Descriptor: 3C-like proteinase, 4-fluoro-N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM144
To Be Published
7MB1
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BU of 7mb1 by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143
Descriptor: 3C-like proteinase, 4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.43 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM143
To Be Published
7MAW
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BU of 7maw by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM129
Descriptor: 3C-like proteinase, ethyl (4R)-4-({3-cyclopropyl-N-[(2E)-3-(4-ethynylphenyl)prop-2-enoyl]-L-alanyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.07 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM129
To Be Published
7MAV
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BU of 7mav by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFCit-yne
Descriptor: 3C-like proteinase, N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-L-phenylalaninamide
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.91 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFCit-yne
To Be Published
7MAX
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BU of 7max by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137
Descriptor: 3C-like proteinase, D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM137
To Be Published
7MBI
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BU of 7mbi by Molmil
Structure of SARS-CoV2 3CL protease covalently bound to peptidomimetic inhibitor
Descriptor: 2,4,6-trimethylpyridine-3-carboxylic acid, 3C-like proteinase, 4-methoxy-N-[(2S)-4-methyl-1-oxo-1-({(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl}amino)pentan-2-yl]-1H-indole-2-carboxamide
Authors:Khan, M.B, Lu, J, Young, H.S, Lemieux, M.J.
Deposit date:2021-03-31
Release date:2021-07-21
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Peptidomimetic alpha-Acyloxymethylketone Warheads with Six-Membered Lactam P1 Glutamine Mimic: SARS-CoV-2 3CL Protease Inhibition, Coronavirus Antiviral Activity, and in Vitro Biological Stability.
J.Med.Chem., 65, 2022
7MAU
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BU of 7mau by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR-yne
Descriptor: 1,4-DIETHYLENE DIOXIDE, 3C-like proteinase, N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-D-phenylalanyl-N-[(3S)-6-carbamimidamido-2-oxohexan-3-yl]-L-phenylalaninamide, ...
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR-yne
To Be Published
7MB0
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BU of 7mb0 by Molmil
SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM141
Descriptor: 3C-like proteinase, D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
Authors:Lockbaum, G.J, Schiffer, C.A.
Deposit date:2021-03-31
Release date:2022-10-12
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor SM141
To Be Published
7EIN
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BU of 7ein by Molmil
SARS-CoV-2 main proteinase complex with microbial metabolite leupeptin
Descriptor: 3C-like proteinase, leupeptin
Authors:Fu, L.F, Feng, Y, Qi, J.X, Gao, G.F.
Deposit date:2021-03-31
Release date:2021-07-07
Last modified:2023-11-29
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Mechanism of Microbial Metabolite Leupeptin in the Treatment of COVID-19 by Traditional Chinese Medicine Herbs.
Mbio, 12, 2021

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PDB entries from 2024-08-07

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