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Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 7/8
Descriptor:	1,2-ETHANEDIOL, 3C-like proteinase, GLYCEROL, ...
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2021-12-16
Release date:	2022-06-22
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.74 Å)
Cite:	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7TA7

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 10/11
Descriptor:	3C-like proteinase, GLYCEROL, Nonstructural protein 10/11
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2021-12-20
Release date:	2022-06-22
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2.28 Å)
Cite:	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7TB2

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 12/13
Descriptor:	3C-like proteinase, Nonstructural protein 12/13
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2021-12-21
Release date:	2022-06-22
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7TBT

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 13/14
Descriptor:	3C-like proteinase, Nonstructural protein 13/14
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2021-12-22
Release date:	2022-06-22
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2.45 Å)
Cite:	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7T8M

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 5/6
Descriptor:	3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2021-12-16
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

7T70

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 4/5
Descriptor:	3C-like proteinase, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2021-12-14
Release date:	2022-06-22
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2.35 Å)
Cite:	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7TC4

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 15/16
Descriptor:	3C-like proteinase, GLYCEROL, Nonstructural protein 15/16
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2021-12-22
Release date:	2022-06-22
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.94 Å)
Cite:	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7TA4

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 9/10
Descriptor:	3C-like proteinase, Nonstructural protein 9/10
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2021-12-20
Release date:	2022-06-22
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (1.78 Å)
Cite:	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

7T9Y

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 8/9
Descriptor:	3C-like proteinase, GLYCEROL, Nonstructural protein 8/9
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2021-12-20
Release date:	2022-06-22
Last modified:	2023-10-18
Method:	X-RAY DIFFRACTION (2.18 Å)
Cite:	Defining the substrate envelope of SARS-CoV-2 main protease to predict and avoid drug resistance. Nat Commun, 13, 2022

8E7T

Crystal structure of Middle East respiratory syndrome coronavirus (MERS-CoV) 3CL protease inactive mutant C148A
Descriptor:	3C-Like Protease, GLYCEROL, SODIUM ION
Authors:	Shaqra, A.M, Zvornicanin, S.N, Schiffer, C.A.
Deposit date:	2022-08-24
Release date:	2023-08-30
Method:	X-RAY DIFFRACTION (2.5 Å)
Cite:	Crystal structure of Middle East respiratory syndrome coronavirus (MERS-CoV) 3CL protease inactive mutant C148A To Be Published

8DSU

Crystal Structure of SARS CoV-2 Mpro with Pfizer Intravenous Inhibitor PF-00835231
Descriptor:	3C-like proteinase nsp5, DIMETHYL SULFOXIDE, GLYCEROL, ...
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2022-07-22
Release date:	2023-03-29
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (1.86 Å)
Cite:	Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses. Viruses, 15, 2023

8E7C

Crystal Structure of Porcine Deltacoronavirus (HKU-15) Mpro with Pfizer Intravenous Inhibitor PF-00835231
Descriptor:	DIMETHYL SULFOXIDE, GLYCEROL, Main Protease, ...
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2022-08-23
Release date:	2023-03-29
Last modified:	2023-10-25
Method:	X-RAY DIFFRACTION (2.45 Å)
Cite:	Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses. Viruses, 15, 2023

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

8DT9

Crystal Structure of SARS CoV-2 Mpro mutant L141R with Pfizer Intravenous Inhibitor PF-00835231
Descriptor:	3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide, ...
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2022-07-25
Release date:	2024-02-07
Last modified:	2024-04-24
Method:	X-RAY DIFFRACTION (2 Å)
Cite:	Contributions of Hyperactive Mutations in M pro from SARS-CoV-2 to Drug Resistance. Acs Infect Dis., 10, 2024

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

8E4W

Crystal Structure of SARS CoV-2 Mpro mutant N142P with Pfizer Intravenous Inhibitor PF-00835231
Descriptor:	3C-like proteinase nsp5, N-[(2S)-1-({(2S,3S)-3,4-dihydroxy-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
Authors:	Shaqra, A.M, Schiffer, C.A.
Deposit date:	2022-08-19
Release date:	2024-02-07
Last modified:	2024-04-24
Method:	X-RAY DIFFRACTION (2.75 Å)
Cite:	Contributions of Hyperactive Mutations in M pro from SARS-CoV-2 to Drug Resistance. Acs Infect Dis., 10, 2024

8FL5

Crystal Structure of Enterovirus 68 3C Protease inactive mutant C147A at 1.8 Angstroms.
Descriptor:	3C Protease
Authors:	Azzolino, V.N, Shaqra, A.M, Schiffer, C.A.
Deposit date:	2022-12-21
Release date:	2024-01-10
Method:	X-RAY DIFFRACTION (1.8 Å)
Cite:	Crystal Structure of Enterovirus 68 3C Protease inactive mutant C147A at 1.8 Angstroms. To Be Published

7MB8

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

7MB6

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

7MB5

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

7MB7

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

7MB4

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

7MB9

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

8FWX

Apo crystal structure of beluga whale Gammacoronavirus SW1 Mpro
Descriptor:	DI(HYDROXYETHYL)ETHER, Main Protease, SULFATE ION
Authors:	Ornelas, E, Knapp, M.S.
Deposit date:	2023-01-23
Release date:	2023-03-29
Last modified:	2024-05-22
Method:	X-RAY DIFFRACTION (2.12 Å)
Cite:	Crystal Structures of Inhibitor-Bound Main Protease from Delta- and Gamma-Coronaviruses. Viruses, 15, 2023

7GEH

Group deposition SARS-CoV-2 main protease in complex with inhibitors from the COVID Moonshot -- Crystal Structure of SARS-CoV-2 main protease in complex with EDJ-MED-06d94977-2 (Mpro-x11432)
Descriptor:	2-(1H-benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide, 3C-like proteinase, DIMETHYL SULFOXIDE
Authors:	Fearon, D, Aimon, A, Aschenbrenner, J.C, Balcomb, B.H, Bertram, F.K.R, Brandao-Neto, J, Dias, A, Douangamath, A, Dunnett, L, Godoy, A.S, Gorrie-Stone, T.J, Koekemoer, L, Krojer, T, Lithgo, R.M, Lukacik, P, Marples, P.G, Mikolajek, H, Nelson, E, Owen, C.D, Powell, A.J, Rangel, V.L, Skyner, R, Strain-Damerell, C.M, Thompson, W, Tomlinson, C.W.E, Wild, C, Walsh, M.A, von Delft, F.
Deposit date:	2023-08-11
Release date:	2023-11-08
Last modified:	2023-12-06
Method:	X-RAY DIFFRACTION (1.23 Å)
Cite:	Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023

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