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7RNH
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BU of 7rnh by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-45
分子名称: 3C-like proteinase, 6-[4-(4-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
著者Kovalevsky, A, Kneller, D.W, Coates, L.
登録日2021-07-29
公開日2021-11-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
7RFS
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BU of 7rfs by Molmil
Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor
分子名称: (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
著者Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E.
登録日2021-07-14
公開日2021-11-10
最終更新日2022-01-05
実験手法X-RAY DIFFRACTION (1.91 Å)
主引用文献An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19.
Science, 374, 2021
7RMB
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BU of 7rmb by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-78
分子名称: 3C-like proteinase, 6-[4-(4-bromo-3-chlorophenyl)piperazine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
著者Kovalevsky, A, Kneller, D.W, Coates, L.
登録日2021-07-27
公開日2021-11-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
7RN4
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BU of 7rn4 by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-69
分子名称: 3C-like proteinase, 6-[4-(3,4-dichlorophenyl)piperidine-1-carbonyl]pyrimidine-2,4(1H,3H)-dione
著者Kovalevsky, A, Kneller, D.W, Coates, L.
登録日2021-07-29
公開日2021-11-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
7RMZ
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BU of 7rmz by Molmil
Room temperature X-ray structure of SARS-CoV-2 main protease (Mpro) in complex with HL-3-63
分子名称: 3C-like proteinase, 6-{4-[3-chloro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl}pyrimidine-2,4(1H,3H)-dione
著者Kovalevsky, A, Kneller, D.W, Coates, L.
登録日2021-07-28
公開日2021-11-10
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.1 Å)
主引用文献Structural, Electronic, and Electrostatic Determinants for Inhibitor Binding to Subsites S1 and S2 in SARS-CoV-2 Main Protease.
J.Med.Chem., 64, 2021
7DDC
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BU of 7ddc by Molmil
Crystal structure of SARS-CoV-2 main protease in complex with Tafenoquine
分子名称: 3C-like proteinase, Tafenoquine
著者Chen, Y, Wang, Y.C, Yang, C.S, Hung, M.C.
登録日2020-10-28
公開日2021-11-10
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.175 Å)
主引用文献Tafenoquine and its derivatives as inhibitors for the severe acute respiratory syndrome coronavirus 2.
J.Biol.Chem., 298, 2022
7DFG
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BU of 7dfg by Molmil
Structure of COVID-19 RNA-dependent RNA polymerase bound to favipiravir
分子名称: 6-fluoro-3-oxo-4-(5-O-phosphono-beta-D-ribofuranosyl)-3,4-dihydropyrazine-2-carboxamide, MAGNESIUM ION, Non-structural protein 7, ...
著者Li, Z, Zhou, Z, Yu, X.
登録日2020-11-08
公開日2021-11-17
最終更新日2024-05-29
実験手法ELECTRON MICROSCOPY (2.7 Å)
主引用文献Structural basis for repurpose and design of nucleotide drugs for treating COVID-19
To Be Published
7DFH
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BU of 7dfh by Molmil
Structure of COVID-19 RNA-dependent RNA polymerase bound to ribavirin
分子名称: MAGNESIUM ION, Non-structural protein 7, Non-structural protein 8, ...
著者Li, Z, Zhou, Z, Yu, X.
登録日2020-11-08
公開日2021-11-17
最終更新日2024-05-29
実験手法ELECTRON MICROSCOPY (2.97 Å)
主引用文献Structural basis for repurpose and design of nucleotide drugs for treating COVID-19
To Be Published
7SQE
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BU of 7sqe by Molmil
Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with Jun9-84-3 inhibitor
分子名称: (1R)-N-[(1H-indol-3-yl)methyl]-N-methyl-1-(naphthalen-1-yl)ethan-1-amine, 1,2-ETHANEDIOL, CHLORIDE ION, ...
著者Osipiuk, J, Tesar, C, Endres, M, Wang, J, Joachimiak, A, Center for Structural Genomics of Infectious Diseases (CSGID)
登録日2021-11-05
公開日2021-11-17
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Papain-Like Protease of SARS CoV-2, C111S mutant, in complex with Jun9-84-3 inhibitor
To be Published
7NP1
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BU of 7np1 by Molmil
Crystal Structure of the SARS-CoV-2 Receptor Binding Domain in Complex with Antibody ION-360
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Immunoblobulin light chain, Immunoglobulin gamma-1 heavy chain, ...
著者Hall, G, Cowan, R, Carr, M.
登録日2021-02-26
公開日2021-11-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Cross-Reactive SARS-CoV-2 Neutralizing Antibodies From Deep Mining of Early Patient Responses.
Front Immunol, 12, 2021
7BNV
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BU of 7bnv by Molmil
Crystal Structure of the SARS-CoV-2 Receptor Binding Domain in Complex with Antibody ION-300
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy Chain, Light Chain, ...
著者Hall, G, Cowan, R, Carr, M.
登録日2021-01-22
公開日2021-11-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Cross-Reactive SARS-CoV-2 Neutralizing Antibodies From Deep Mining of Early Patient Responses.
Front Immunol, 12, 2021
6X45
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BU of 6x45 by Molmil
SARS-CoV2 spike glycoprotein N-terminal heptad repeat domain + SARS-CoV2(QEYKKEKE)
分子名称: Spike protein S2'
著者Kreitler, D.F, Outlaw, V.K, Gellman, S.H.
登録日2020-05-22
公開日2021-11-24
最終更新日2023-10-18
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Engineered peptides potently block entry of SARS-CoV-2 into human airway cells
To Be Published
7DHJ
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BU of 7dhj by Molmil
The co-crystal structure of SARS-CoV-2 main protease with the peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pent-4-ynamide
分子名称: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pent-4-ynamide, 3C-like proteinase
著者Shang, L.Q, Wang, H, Deng, W.L, Xing, S, Wang, Y.X.
登録日2020-11-15
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.962 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7DGB
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BU of 7dgb by Molmil
The co-crystal structure of SARS-CoV-2 main protease with (S)-2-cinnamamido-4-methyl-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)pentanamide
分子名称: (2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide, 3C-like proteinase
著者Shang, L.Q, Wang, H.
登録日2020-11-11
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.678 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7DGH
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BU of 7dgh by Molmil
The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor N-((S)-3-methyl-1-(((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)amino)pentan-2-yl)amino)-1-oxobutan-2-yl)-2-naphthamide
分子名称: 3C-like proteinase, ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]naphthalene-2-carboxamide
著者Shang, L.Q, Wang, H.
登録日2020-11-11
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.968 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7DGF
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BU of 7dgf by Molmil
The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)hexanamide
分子名称: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide, 3C-like proteinase
著者Shang, L.Q, Wang, H.
登録日2020-11-11
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.639 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7DGG
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BU of 7dgg by Molmil
The co-crystal structure of SARS-CoV-2 main protease with (S)-2-cinnamamido-N-((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)hexanamide
分子名称: (2~{S})-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]hexanamide, 3C-like proteinase
著者Shang, L.Q, Wang, H.
登録日2020-11-11
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.004 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7DGI
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BU of 7dgi by Molmil
The co-crystal structure of SARS-CoV-2 main protease with peptidomimetic inhibitor N-((S)-3-methyl-1-(((S)-4-methyl-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopiperidin-3-yl)propan-2-yl)amino)pentan-2-yl)amino)-1-oxobutan-2-yl)-4-nitrobenzamide
分子名称: 3C-like proteinase, ~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-4-nitro-benzamide
著者Shang, L.Q, Wang, H.
登録日2020-11-11
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.898 Å)
主引用文献The structure-based design of peptidomimetic inhibitors against SARS-CoV-2 3C like protease as Potent anti-viral drug candidate.
Eur.J.Med.Chem., 238, 2022
7EFR
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BU of 7efr by Molmil
Structure of SARS-CoV-2 spike receptor-binding domain in complex with high affinity ACE2 mutant (T27W,N330Y)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein
著者Lu, G.W, Ye, F, Lin, X.
登録日2021-03-23
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.494 Å)
主引用文献S19W, T27W, and N330Y mutations in ACE2 enhance SARS-CoV-2 S-RBD binding toward both wild-type and antibody-resistant viruses and its molecular basis.
Signal Transduct Target Ther, 6, 2021
7EFP
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BU of 7efp by Molmil
Structure of SARS-CoV-2 spike receptor-binding domain in complex with high affinity ACE2 mutant (S19W,N330Y)
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Processed angiotensin-converting enzyme 2, Spike glycoprotein
著者Lu, G.W, Ye, F, Lin, X.
登録日2021-03-22
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.698 Å)
主引用文献S19W, T27W, and N330Y mutations in ACE2 enhance SARS-CoV-2 S-RBD binding toward both wild-type and antibody-resistant viruses and its molecular basis.
Signal Transduct Target Ther, 6, 2021
7VNE
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BU of 7vne by Molmil
Structure of the SARS-CoV-2 spike glycoprotein in complex with a human single domain antibody n3113.1 (UUU-state)
分子名称: 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, ...
著者Yang, Z, Wang, Y, Kong, Y, Jin, Y, Wu, Y, Ying, T.
登録日2021-10-10
公開日2021-11-24
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献A non-ACE2 competing human single-domain antibody confers broad neutralization against SARS-CoV-2 and circulating variants.
Signal Transduct Target Ther, 6, 2021
7VND
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BU of 7vnd by Molmil
Structure of the SARS-CoV-2 spike glycoprotein in complex with a human single domain antibody n3113 (UUD-state, state 2)
分子名称: 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, ...
著者Yang, Z, Wang, Y, Kong, Y, Jin, Y, Wu, Y, Ying, T.
登録日2021-10-10
公開日2021-11-24
実験手法ELECTRON MICROSCOPY (3.6 Å)
主引用文献A non-ACE2 competing human single-domain antibody confers broad neutralization against SARS-CoV-2 and circulating variants.
Signal Transduct Target Ther, 6, 2021
7VX1
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BU of 7vx1 by Molmil
SARS-CoV-2 Beta variant spike protein in open state
分子名称: Spike glycoprotein
著者Xu, C, Cong, Y.
登録日2021-11-12
公開日2021-11-24
最終更新日2022-03-16
実験手法ELECTRON MICROSCOPY (3.5 Å)
主引用文献Conformational dynamics of the Beta and Kappa SARS-CoV-2 spike proteins and their complexes with ACE2 receptor revealed by cryo-EM.
Nat Commun, 12, 2021
7VNB
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BU of 7vnb by Molmil
Crystal structure of the SARS-CoV-2 RBD in complex with a human single domain antibody n3113
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, n3113
著者Yang, Z, Wang, Y, Kong, Y, Jin, Y, Wu, Y, Ying, T.
登録日2021-10-10
公開日2021-11-24
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献A non-ACE2 competing human single-domain antibody confers broad neutralization against SARS-CoV-2 and circulating variants.
Signal Transduct Target Ther, 6, 2021
7VX9
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SARS-CoV-2 Kappa variant spike protein in complex wth ACE2, state C1
分子名称: Angiotensin-converting enzyme 2, Spike glycoprotein
著者Xu, C, Cong, Y.
登録日2021-11-12
公開日2021-11-24
最終更新日2022-03-16
実験手法ELECTRON MICROSCOPY (4 Å)
主引用文献Conformational dynamics of the Beta and Kappa SARS-CoV-2 spike proteins and their complexes with ACE2 receptor revealed by cryo-EM.
Nat Commun, 12, 2021

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