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PDB: 1657 件
6LZE
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The crystal structure of COVID-19 main protease in complex with an inhibitor 11a
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
著者Zhang, B, Zhang, Y, Jing, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H.
登録日2020-02-19
公開日2020-04-29
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.505 Å)
主引用文献Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Science, 368, 2020
6M2N
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BU of 6m2n by Molmil
SARS-CoV-2 3CL protease (3CL pro) in complex with a novel inhibitor
分子名称: 3C-like proteinase, 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one
著者Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C.
登録日2020-02-28
公開日2020-04-15
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.198 Å)
主引用文献Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients.
Acta Pharmacol.Sin., 41, 2020
6M2Q
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SARS-CoV-2 3CL protease (3CL pro) apo structure (space group C21)
分子名称: 3C-like proteinase
著者Su, H.X, Zhao, W.F, Li, M.J, Xie, H, Xu, Y.C.
登録日2020-02-28
公開日2020-04-15
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients.
Acta Pharmacol.Sin., 41, 2020
7P51
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CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE COMPLEXED WITH FRAGMENT F01
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide, ...
著者Hanoulle, X, Moschidi, D.
登録日2021-07-13
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.474 Å)
主引用文献NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment.
Angew.Chem.Int.Ed.Engl., 60, 2021
5C3N
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Crystal structure of MERS coronavirus main protease in spacegroup C2221
分子名称: ORF1a protein
著者Chou, C.Y, Cheng, S.C.
登録日2015-06-17
公開日2015-12-30
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Critical Assessment of the Important Residues Involved in the Dimerization and Catalysis of MERS Coronavirus Main Protease.
Plos One, 10, 2015
6L70
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Complex structure of PEDV 3CLpro with GC376
分子名称: (1S,2S)-2-({N-[(benzyloxy)carbonyl]-L-leucyl}amino)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, PEDV main protease
著者Ye, G, Peng, G.Q.
登録日2019-10-30
公開日2020-04-29
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (1.56 Å)
主引用文献Structural Basis for Inhibiting Porcine Epidemic Diarrhea Virus Replication with the 3C-Like Protease Inhibitor GC376.
Viruses, 12, 2020
6LNQ
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The co-crystal structure of SARS-CoV 3C Like Protease with aldehyde inhibitor M7
分子名称: N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1H-indole-2-carboxamide, Severe Acute Respiratory Syndrome Coronavirus 3c Like Protease
著者Wang, H, Shang, L.Q.
登録日2020-01-01
公開日2020-05-27
最終更新日2023-11-22
実験手法X-RAY DIFFRACTION (2.244 Å)
主引用文献Comprehensive Insights into the Catalytic Mechanism of Middle East Respiratory Syndrome 3C-Like Protease and Severe Acute Respiratory Syndrome 3C-Like Protease.
Acs Catalysis, 10, 2020
6LO0
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The co-crystal structure of Severe Acute Respiratory Syndrome Coronavirus 3C Like Protease with aldehyde M14
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, Replicase polyprotein 1a
著者Wang, H, Shang, L.Q.
登録日2020-01-02
公開日2020-05-27
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.939 Å)
主引用文献Comprehensive Insights into the Catalytic Mechanism of Middle East Respiratory Syndrome 3C-Like Protease and Severe Acute Respiratory Syndrome 3C-Like Protease.
Acs Catalysis, 10, 2020
6M0K
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The crystal structure of COVID-19 main protease in complex with an inhibitor 11b
分子名称: 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[(2~{S})-3-(3-fluorophenyl)-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1~{H}-indole-2-carboxamide
著者Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Liu, H, Rao, Z, Jiang, H.
登録日2020-02-22
公開日2020-04-29
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (1.504 Å)
主引用文献Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease.
Science, 368, 2020
7P2G
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Identification of low micromolar SARS-CoV-2 Mpro inhibitors from hits identified by in silico screens
分子名称: (4~{R})-~{N}-(4-iodophenyl)-2-oxidanylidene-3,4-dihydro-1~{H}-quinoline-4-carboxamide, 3C-like proteinase
著者Rempel, S, Halazonetis, T.D.
登録日2021-07-05
公開日2022-05-04
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Non-covalent SARS-CoV-2 M pro inhibitors developed from in silico screen hits.
Sci Rep, 12, 2022
6LU7
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BU of 6lu7 by Molmil
The crystal structure of COVID-19 main protease in complex with an inhibitor N3
分子名称: 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE
著者Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z.
登録日2020-01-26
公開日2020-02-05
最終更新日2023-11-29
実験手法X-RAY DIFFRACTION (2.16 Å)
主引用文献Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
1Z1J
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BU of 1z1j by Molmil
Crystal structure of SARS 3CLpro C145A mutant
分子名称: 3C-like proteinase
著者Hsu, M.F.
登録日2005-03-04
公開日2005-11-22
最終更新日2024-05-29
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Understanding the maturation process and inhibitor design of SARS-CoV 3CLpro from the crystal structure of C145A in a product-bound form
J.Biol.Chem., 280, 2005
7PFL
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The SARS-CoV2 major protease (Mpro) apo structure to 1.8 A resolution
分子名称: Replicase polyprotein 1ab, SODIUM ION
著者Moche, M, Moodie, L, Strandback, E, Nyman, T, Akaberi, D, Lennerstrand, J.
登録日2021-08-11
公開日2022-08-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The SARS-CoV2 major protease (Mpro) in complex with a non-covalent inhibitory ligand at 2 A resolution
To Be Published
7PFM
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A SARS-CoV2 major protease non-covalent ligand structure determined to 2.0 A resolution
分子名称: N-[(1R)-2-(tert-butylamino)-2-oxidanylidene-1-pyridin-3-yl-ethyl]-N-(4-tert-butylphenyl)-1H-imidazole-5-carboxamide, Replicase polyprotein 1ab
著者Moche, M, Moodie, L, Strandback, E, Nyman, T, Sandstrom, A, Akaberi, D, Lennerstrand, J.
登録日2021-08-11
公開日2022-08-24
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The SARS-CoV2 major protease (Mpro) in complex with a non-covalent inhibitory ligand at 2 A resolution
To Be Published
2A5I
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Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in the space group C2
分子名称: (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE, 1,2-ETHANEDIOL, 3C-like peptidase, ...
著者Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N.
登録日2005-06-30
公開日2005-10-25
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Crystal Structures of the Main Peptidase from the SARS Coronavirus Inhibited by a Substrate-like Aza-peptide Epoxide
J.Mol.Biol., 353, 2005
2A5K
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Crystal structures of SARS coronavirus main peptidase inhibited by an aza-peptide epoxide in space group P212121
分子名称: (5S,8S,14R)-ETHYL 11-(3-AMINO-3-OXOPROPYL)-8-BENZYL-14-HYDROXY-5-ISOBUTYL-3,6,9,12-TETRAOXO-1-PHENYL-2-OXA-4,7,10,11-TETRAAZAPENTADECAN-15-OATE, 3C-like peptidase
著者Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N.
登録日2005-06-30
公開日2005-10-25
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Crystal Structures of the Main Peptidase from the SARS Coronavirus Inhibited by a Substrate-like Aza-peptide Epoxide
J.Mol.Biol., 353, 2005
5C5N
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Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (R,S)-N-decalin type inhibitor
分子名称: (2S)-3-(1H-imidazol-5-yl)-2-({[(3R,4aS,8aR)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal, 3C-like proteinase
著者Akaji, K, Teruya, K, Shimamoto, Y, Sanjho, A, Yamashita, E, Nakagawa, A.
登録日2015-06-21
公開日2016-06-22
最終更新日2020-01-29
実験手法X-RAY DIFFRACTION (1.69 Å)
主引用文献Fused-ring structure of N-decalin as a novel scaffold for SARS 3CL protease inhibitors
to be published
5EU8
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Structure of FIPV main protease in complex with dual inhibitors
分子名称: 1,2-ETHANEDIOL, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE, ZINC ION, ...
著者Wang, F, Chen, C, Liu, X, Yang, K, Xu, X, Yang, H.
登録日2015-11-18
公開日2015-12-30
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.447 Å)
主引用文献Crystal Structure of Feline Infectious Peritonitis Virus Main Protease in Complex with Synergetic Dual Inhibitors
J.Virol., 90, 2015
1Z1I
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Crystal structure of native SARS CLpro
分子名称: 3C-like proteinase
著者Liang, P.H, Wang, A.H.
登録日2005-03-04
公開日2005-11-22
最終更新日2024-03-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Understanding the maturation process and inhibitor design of SARS-CoV 3CLpro from the crystal structure of C145A in a product-bound form
J.Biol.Chem., 280, 2005
5C5O
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BU of 5c5o by Molmil
Structure of SARS-3CL protease complex with a phenyl-beta-alanyl (S,R)-N-decalin type inhibitor
分子名称: (2S)-3-(1H-imidazol-5-yl)-2-({[(3S,4aR,8aS)-2-(N-phenyl-beta-alanyl)decahydroisoquinolin-3-yl]methyl}amino)propanal, 3C-like proteinase
著者Akaji, K, Teruya, K, Shimamoto, Y, Sanjho, A, Yamashita, E, Nakagawa, A.
登録日2015-06-21
公開日2016-06-22
最終更新日2020-01-29
実験手法X-RAY DIFFRACTION (1.5 Å)
主引用文献Fused-ring structure of N-decalin as a novel scaffold for SARS 3CL protease inhibitors
to be published
2A5A
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Crystal structure of unbound SARS coronavirus main peptidase in the space group C2
分子名称: 1,2-ETHANEDIOL, 3C-like peptidase, CHLORIDE ION
著者Lee, T.-W, Cherney, M.M, Huitema, C, Liu, J, James, K.E, Powers, J.C, Eltis, L.D, James, M.N.
登録日2005-06-30
公開日2005-10-25
最終更新日2023-08-23
実験手法X-RAY DIFFRACTION (2.08 Å)
主引用文献Crystal Structures of the Main Peptidase from the SARS Coronavirus Inhibited by a Substrate-like Aza-peptide Epoxide
J.Mol.Biol., 353, 2005
7NTS
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Crystal structure of the SARS-CoV-2 Main Protease with oxidized C145
分子名称: DIMETHYL SULFOXIDE, FORMIC ACID, GLYCEROL, ...
著者Dupre, E, Villeret, V, Hanoulle, X.
登録日2021-03-10
公開日2021-10-06
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.477 Å)
主引用文献NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment.
Angew.Chem.Int.Ed.Engl., 60, 2021
8BFO
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BU of 8bfo by Molmil
Structure of the apo form of Mpro from SARS-CoV-2
分子名称: 3C-like proteinase nsp5
著者Medrano, F.J, Romero, A.
登録日2022-10-26
公開日2023-11-08
実験手法X-RAY DIFFRACTION (1.99 Å)
主引用文献Peptidyl Nitroalkenes Inhibit SARS-CoV-2 Main Protease and Block Virus Replication
To Be Published
8BFQ
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BU of 8bfq by Molmil
Structure of the apo form of Mpro from SARS-CoV-2
分子名称: 3C-like proteinase nsp5
著者Medrano, F.J, Romero, A.
登録日2022-10-26
公開日2023-11-08
実験手法X-RAY DIFFRACTION (1.863 Å)
主引用文献Peptidyl Nitroalkenes Inhibit SARS-CoV-2 Main Protease and Block Virus Replication
To Be Published
8BGD
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Structure of Mpro from SARS-CoV-2 in complex with FGA147
分子名称: (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase nsp5
著者Medrano, F.J, Romero, A.
登録日2022-10-27
公開日2023-11-08
実験手法X-RAY DIFFRACTION (1.621 Å)
主引用文献Peptidyl Nitroalkenes Inhibit SARS-CoV-2 Main Protease and Block Virus Replication
To Be Published

221051

件を2024-06-12に公開中

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