5IDK
 
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7QUW
 | | CVB3-3Cpro in complex with inhibitor MG-78 | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C | | 著者 | Zhang, L, Hilgenfeld, R. | | 登録日 | 2022-01-19 | | 公開日 | 2022-03-09 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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2Q8W
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4YO1
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7QUB
 | | EV-A71-3Cpro in complex with inhibitor MG78 | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, Protease 3C, SODIUM ION | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2022-01-17 | | 公開日 | 2022-04-27 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | | 主引用文献 | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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7QL8
 | | SARS-COV2 Main Protease in complex with inhibitor MG78 | | 分子名称: | (1R,2S,5S)-N-{(2S,3R)-4-amino-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2021-12-19 | | 公開日 | 2022-04-27 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.807 Å) | | 主引用文献 | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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8AIQ
 | | Mpro of SARS COV-2 in complex with the MG-87 inhibitor | | 分子名称: | CHLORIDE ION, Replicase polyprotein 1ab, ~{tert}-butyl ~{N}-[1-[(2~{S})-1-[[(2~{S},3~{R})-4-azanyl-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2022-07-27 | | 公開日 | 2023-08-16 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Main Protease SARS-COV-2 in complex with the inhibitor MG-87
To Be Published
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8AIV
 | | Mpro of SARS COV-2 in complex with the MG-100 inhibitor | | 分子名称: | 3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2022-07-27 | | 公開日 | 2023-08-16 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Main Protease SARS-COV-2 in complex with the inhibitor MG-100
To Be Published
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8AJ0
 | | Mpro of SARS COV-2 in complex with the RK-90 inhibitor | | 分子名称: | (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(3-phenylpropanoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide, 3C-like proteinase nsp5, CHLORIDE ION, ... | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2022-07-27 | | 公開日 | 2023-08-16 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.519 Å) | | 主引用文献 | Main Protease SARS-COV-2 in complex with the inhibitor RK-90
To Be Published
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8AIZ
 | | Mpro of SARS-CoV-2 in complex with the RK-68 inhibitor | | 分子名称: | (2~{R},3~{S})-3-[[(2~{S})-3-cyclopropyl-2-[2-oxidanylidene-3-(2-phenylethanoylamino)pyridin-1-yl]propanoyl]amino]-~{N}-methyl-2-oxidanyl-4-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butanamide, CHLORIDE ION, Replicase polyprotein 1ab | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2022-07-27 | | 公開日 | 2023-08-16 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.992 Å) | | 主引用文献 | Main Protease SARS-CoV-2 in complex with the inhibitor RK-68
To Be Published
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8AJ1
 | | SARS-CoV-2 Mpro in Complex with RK-107 | | 分子名称: | (2R,3S)-3-[[(2S)-3-cyclopropyl-2-[2-oxidanylidene-3-(phenylcarbamoylamino)pyridin-1-yl]propanoyl]amino]-N-methyl-2-oxidanyl-4-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butanamide, 3C-like proteinase nsp5 | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2022-07-27 | | 公開日 | 2024-09-11 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | SARS-CoV-2 Mpro in Complex with RK-107
To Be Published
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8AIU
 | | Mpro of SARS COV-2 in complex with the MG-97 inhibitor | | 分子名称: | 3C-like proteinase nsp5, CHLORIDE ION, tert-butyl N-[1-[(2S)-3-cyclopropyl-1-[[(2S,3R)-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2022-07-27 | | 公開日 | 2023-08-16 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (1.997 Å) | | 主引用文献 | Main Protease SARS-COV-2 in complex with the inhibitor MG-97
To Be Published
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3TIU
 | | Crystal structure of SARS coronavirus main protease complexed with an alpha,beta-unsaturated ethyl ester inhibitor SG82 | | 分子名称: | DIMETHYL SULFOXIDE, ETHYL (5S,8S,11R)-8-BENZYL-5-(3-TERT-BUTOXY-3-OXOPROPYL)-3,6,9-TRIOXO-11-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}-1-PHENYL-2-OXA-4,7,10-TRIAZATETRADECAN-14-OATE, SARS coronavirus main protease | | 著者 | Zhu, L, Hilgenfeld, R. | | 登録日 | 2011-08-22 | | 公開日 | 2012-08-22 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | | 主引用文献 | Crystal structures of SARS-Cov main protease complexed with a series of peptidic unsaturated esters
To be Published
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3TNT
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3TIT
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5LC0
 | | Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor | | 分子名称: | N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide, NS2B-NS3 protease,NS2B-NS3 protease | | 著者 | Lei, J, Hansen, G, Zhang, L.L, Hilgenfeld, R. | | 登録日 | 2016-06-18 | | 公開日 | 2016-07-06 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Crystal structure of Zika virus NS2B-NS3 protease in complex with a boronate inhibitor.
Science, 353, 2016
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4WUR
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4YNN
 | | Structure of Legionella pneumophila DegQ (S190A variant) | | 分子名称: | Hepta-peptide, Hexa-peptide, Octapeptide, ... | | 著者 | Wrase, R, Hilgenfeld, R, Hansen, G. | | 登録日 | 2015-03-10 | | 公開日 | 2015-06-24 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Structures of DegQ from Legionella pneumophila Define Distinct ON and OFF States.
J.Mol.Biol., 427, 2015
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7NEV
 | | Structure of the hemiacetal complex between the SARS-CoV-2 Main Protease and Leupeptin | | 分子名称: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H.M, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashhour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Xavier, P.L, Ullah, N, Andaleeb, H, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Zaitsev-Doyle, J.J, Rogers, C, Gieseler, H, Melo, D, Monteiro, D.C.F, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schluenzen, F, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Sun, X, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | 登録日 | 2021-02-05 | | 公開日 | 2021-03-03 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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3O5Z
 | | Crystal structure of the SH3 domain from p85beta subunit of phosphoinositide 3-kinase (PI3K) | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, CHLORIDE ION, Phosphatidylinositol 3-kinase regulatory subunit beta | | 著者 | Chen, S, Xiao, Y, Ponnusamy, R, Tan, J, Lei, J, Hilgenfeld, R. | | 登録日 | 2010-07-28 | | 公開日 | 2011-08-10 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | | 主引用文献 | X-ray structure of the SH3 domain of the phosphoinositide 3-kinase p85 beta subunit
Acta Crystallogr.,Sect.F, 67, 2011
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7Z0P
 | | SARS-COV2 Main Protease in complex with inhibitor MG-131 | | 分子名称: | (1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, SODIUM ION | | 著者 | El Kilani, H, Hilgenfeld, R. | | 登録日 | 2022-02-23 | | 公開日 | 2022-04-27 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | From Repurposing to Redesign: Optimization of Boceprevir to Highly Potent Inhibitors of the SARS-CoV-2 Main Protease.
Molecules, 27, 2022
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6FV1
 | | Structure of human coronavirus NL63 main protease in complex with the alpha-ketoamide (S)-N-((S)-4-(benzylamino)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)butan-2-yl)-2-cinnamamido-4-methylpentanamide (cinnamoyl-leucine-GlnLactam-CO-CO-NH-benzyl) | | 分子名称: | (2~{S})-4-methyl-~{N}-[(2~{S},3~{R})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | 著者 | Zhang, L, Hilgenfeld, R. | | 登録日 | 2018-02-28 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Alpha-ketoamides as broad-spectrum inhibitors of coronavirus and enterovirus replication Structure-based design, synthesis, and activity assessment.
J.Med.Chem., 2020
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6FV2
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8R24
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1VIJ
 | | HIV-1 PROTEASE COMPLEXED WITH THE INHIBITOR HOE/BAY 793 HEXAGONAL FORM | | 分子名称: | HIV-1 PROTEASE, N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMINO]-BUTYRYLAMINO}-5-PHENYL-PENTYL)-3-METHYL-2-[2-(2-METHYL-PROPANE-2-SULFONYLMETHYL)-3-NAPHTHALEN-1-YL-PROPIONYLAMINO]-BUTYRAMIDE | | 著者 | Lange-Savage, G, Berchtold, H, Liesum, A, Hilgenfeld, R. | | 登録日 | 1997-05-07 | | 公開日 | 1999-01-13 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure of HOE/BAY 793 complexed to human immunodeficiency virus (HIV-1) protease in two different crystal forms--structure/function relationship and influence of crystal packing.
Eur.J.Biochem., 248, 1997
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