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8IFP
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BU of 8ifp by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 1
Descriptor: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
Deposit date:2023-02-19
Release date:2023-10-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
8IFS
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BU of 8ifs by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7
Descriptor: (8~{S})-7-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5
Authors:Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
Deposit date:2023-02-19
Release date:2023-10-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (2.46 Å)
Cite:Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
8IFT
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BU of 8ift by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10
Descriptor: (8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2S)-2-[(1-fluoranylcyclopropyl)carbonylamino]-3,3-dimethyl-butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5
Authors:Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
Deposit date:2023-02-19
Release date:2023-10-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
8IFR
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BU of 8ifr by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3
Descriptor: (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-N-[(2S)-5-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]hex-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5
Authors:Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
Deposit date:2023-02-19
Release date:2023-10-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
8IGX
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BU of 8igx by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 9 (simnotrelvir, SIM0417, SSD8432)
Descriptor: (8~{S})-~{N}-[(1~{S})-1-cyano-2-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]ethyl]-7-[(2~{S})-3,3-dimethyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide, 3C-like proteinase nsp5
Authors:Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
Deposit date:2023-02-21
Release date:2023-10-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
8IGY
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BU of 8igy by Molmil
SARS-CoV-2 3CL protease (3CLpro) in complex with nirmatrelvir
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
Authors:Su, H.X, Zhao, W.F, Xie, H, Nie, T.Q, Li, M.J, Xu, Y.C.
Deposit date:2023-02-21
Release date:2023-10-18
Last modified:2024-05-08
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Structure-based development and preclinical evaluation of the SARS-CoV-2 3C-like protease inhibitor simnotrelvir.
Nat Commun, 14, 2023
7TOU
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BU of 7tou by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 3-RBD-down conformation; consensus state D1
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-24
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.24 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TOV
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BU of 7tov by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 1-RBD-up conformation; consensus state D2
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-24
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.16 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TOX
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BU of 7tox by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 3-RBD-down conformation; Subclassification D5 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-24
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.62 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TOY
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BU of 7toy by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 3-RBD-down conformation; Subclassification D6 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-24
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.53 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TOZ
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BU of 7toz by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 3-RBD-down conformation; Subclassification D7 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-24
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (4.07 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TP0
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BU of 7tp0 by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 3-RBD-down conformation; Subclassification D8 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-24
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.57 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TP2
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BU of 7tp2 by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 3-RBD-down conformation; Subclassification D10 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-24
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.72 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TP8
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BU of 7tp8 by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 1-RBD-up conformation; Subclassification D12 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-25
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TPA
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BU of 7tpa by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 1-RBD-up conformation; Subclassification D14 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-25
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.6 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TPC
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BU of 7tpc by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 1-RBD-up conformation; Subclassification D15 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-25
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.91 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TPE
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BU of 7tpe by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 1-RBD-up conformation; Subclassification D16 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-25
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (4 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TPF
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BU of 7tpf by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 1-RBD-up conformation; Subclassification D17 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-25
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.4 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TPL
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BU of 7tpl by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the M1 conformation, D4
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-25
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.87 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TP1
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BU of 7tp1 by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 3-RBD-down conformation; Subclassification D9 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-24
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.81 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TPH
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BU of 7tph by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 2-RBD-up conformation - D3
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-25
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.58 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TP9
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BU of 7tp9 by Molmil
Delta (B.1.617.2) SARS-CoV-2 variant spike protein (S-GSAS-Delta) in the 1-RBD-up conformation; Subclassification D13 state
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:Gobeil, S, Acharya, P.
Deposit date:2022-01-25
Release date:2022-02-09
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.48 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TLA
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BU of 7tla by Molmil
Down-state locked rS2d SARS-CoV-2 spike ectodomain in the RBD-down conformation, State 1
Descriptor: Spike glycoprotein
Authors:Henderson, R, Acharya, P.
Deposit date:2022-01-18
Release date:2022-02-02
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.13 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TLD
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BU of 7tld by Molmil
Down-state locked, S2 stabilized rS2d-HexaPro SARS-CoV-2 spike ectodomain in the RBD-down conformation, State 2
Descriptor: Spike glycoprotein
Authors:Henderson, R, Acharya, P.
Deposit date:2022-01-18
Release date:2022-02-02
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (2.89 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022
7TLB
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BU of 7tlb by Molmil
Down-state locked rS2d SARS-CoV-2 spike ectodomain in the RBD-down conformation, State 2
Descriptor: Spike glycoprotein
Authors:Henderson, R, Acharya, P.
Deposit date:2022-01-18
Release date:2022-02-02
Last modified:2023-04-12
Method:ELECTRON MICROSCOPY (3.06 Å)
Cite:Structural diversity of the SARS-CoV-2 Omicron spike.
Mol.Cell, 82, 2022

223532

数据于2024-08-07公开中

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