7Z59
| SARS-CoV-2 main protease (Mpro) covalently modified with a penicillin derivative | 分子名称: | (3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid, 1,2-ETHANEDIOL, 3C-like proteinase nsp5 | 著者 | Owen, C.D, Malla, T.R, Brewitz, L, Lukacik, P, Strain-Damerell, C, Mikolajek, H, Muntean, D.G, Aslam, H, Salah, E, Tumber, A, Schofield, C.J, Walsh, M.A. | 登録日 | 2022-03-08 | 公開日 | 2022-06-29 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Penicillin Derivatives Inhibit the SARS-CoV-2 Main Protease by Reaction with Its Nucleophilic Cysteine. J.Med.Chem., 65, 2022
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7AEG
| SARS-CoV-2 main protease in a covalent complex with SDZ 224015 derivative, compound 5 | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide | 著者 | Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. | 登録日 | 2020-09-17 | 公開日 | 2021-07-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19. Sci Rep, 11, 2021
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7AEH
| SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1 | 分子名称: | (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | 著者 | Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. | 登録日 | 2020-09-17 | 公開日 | 2021-07-07 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19. Sci Rep, 11, 2021
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7A1O
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 4-ethyl-2-oxoglutarate, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER) | 分子名称: | 4-ethyl-2-oxoglutarate, CONSENSUS ANKYRIN REPEAT DOMAIN, Hypoxia-inducible factor 1-alpha inhibitor, ... | 著者 | Nakashima, Y, Brewitz, L, Schofield, C.J. | 登録日 | 2020-08-13 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
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7A1Q
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 3-(carboxycarbonyl)cyclopentane-1-carboxylic acid, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER) | 分子名称: | 3-(carboxycarbonyl)cyclopentane-1-carboxylic acid, CONSENSUS ANKYRIN REPEAT DOMAIN, Hypoxia-inducible factor 1-alpha inhibitor, ... | 著者 | Nakashima, Y, Brewitz, L, Schofield, C.J. | 登録日 | 2020-08-13 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
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7A1P
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 4-propyl-2-oxoglutarate, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER) | 分子名称: | (4~{S})-2-oxidanylidene-4-propyl-pentanedioic acid, CONSENSUS ANKYRIN REPEAT DOMAIN, Hypoxia-inducible factor 1-alpha inhibitor, ... | 著者 | Nakashima, Y, Brewitz, L, Schofield, C.J. | 登録日 | 2020-08-13 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.76 Å) | 主引用文献 | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
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7A1M
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-propyl-2-oxoglutarate | 分子名称: | 3-propyl-2-oxoglutarate, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | 著者 | Nakashima, Y, Brewitz, L, Schofield, C.J. | 登録日 | 2020-08-13 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.18 Å) | 主引用文献 | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
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7A1N
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 3-methyl-2-oxoglutarate, AND CONSENSUS ANKYRIN REPEAT DOMAIN (20-MER) | 分子名称: | (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid, CONSENSUS ANKYRIN REPEAT DOMAIN, Hypoxia-inducible factor 1-alpha inhibitor, ... | 著者 | Nakashima, Y, Brewitz, L, Schofield, C.J. | 登録日 | 2020-08-13 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
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7A1L
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-methyl-2-oxoglutarate | 分子名称: | (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | 著者 | Nakashima, Y, Brewitz, L, Schofield, C.J. | 登録日 | 2020-08-13 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | 主引用文献 | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
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7A1J
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-(3-phenylpropyl)-2-oxoglutarate | 分子名称: | 3-(3-phenylpropyl)-2-oxoglutarate, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | 著者 | Nakashima, Y, Brewitz, L, Schofield, C.J. | 登録日 | 2020-08-13 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
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7A1S
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II), 3-methyl-2-oxoglutarate, AND TANKYRASE-2 (TNKS2) FRAGMENT PEPTIDE (21-MER) | 分子名称: | (3~{S})-3-methyl-2-oxidanylidene-pentanedioic acid, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | 著者 | Nakashima, Y, Brewitz, L, Schofield, C.J. | 登録日 | 2020-08-13 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
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7A1K
| FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH ZN(II) AND 3-((9,9-dimethyl-9H-fluoren-2-yl)methyl)-2-oxoglutarate | 分子名称: | 3-((9,9-dimethyl-9H-fluoren-2-yl)methyl)-2-oxoglutarate, Hypoxia-inducible factor 1-alpha inhibitor, SULFATE ION, ... | 著者 | Nakashima, Y, Brewitz, L, Schofield, C.J. | 登録日 | 2020-08-13 | 公開日 | 2021-08-25 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | 主引用文献 | 2-Oxoglutarate derivatives can selectively enhance or inhibit the activity of human oxygenases. Nat Commun, 12, 2021
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7E6J
| Aspartyl/Asparaginyl beta-hydroxylase (AspH) H725A in complex with Factor X peptide fragment (39mer-4Ser) | 分子名称: | Aspartyl/asparaginyl beta-hydroxylase, GLYCEROL, PROPANOIC ACID, ... | 著者 | Nakashima, Y, Brasnett, A, Brewitz, L, Schofield, C.J. | 登録日 | 2021-02-22 | 公開日 | 2021-06-30 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Human Oxygenase Variants Employing a Single Protein Fe II Ligand Are Catalytically Active. Angew.Chem.Int.Ed.Engl., 60, 2021
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5JTC
| Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, 2,4-pyridine dicarboxylate and factor X substrate peptide fragment(39mer-4Ser) | 分子名称: | Aspartyl/asparaginyl beta-hydroxylase, BROMIDE ION, Coagulation factor X, ... | 著者 | McDonough, M.A, Pfeffer, I. | 登録日 | 2016-05-09 | 公開日 | 2017-05-24 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.24 Å) | 主引用文献 | Aspartate/asparagine-beta-hydroxylase: a high-throughput mass spectrometric assay for discovery of small molecule inhibitors. Sci Rep, 10, 2020
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6RK9
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5APA
| Crystal structure of human aspartate beta-hydroxylase isoform a | 分子名称: | (2S)-2-hydroxybutanedioic acid, 1,2-ETHANEDIOL, ASPARTYL/ASPARAGINYL BETA-HYDROXYLASE, ... | 著者 | Krojer, T, Kochan, G, Pfeffer, I, McDonough, M.A, Pilka, E, Hozjan, V, Allerston, C, Muniz, J.R, Chaikuad, A, Gileadi, O, Kavanagh, K, von Delft, F, Bountra, C, Arrowsmith, C.H, Weigelt, J, Edwards, A, Oppermann, U. | 登録日 | 2015-09-15 | 公開日 | 2015-09-23 | 最終更新日 | 2019-11-06 | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | 主引用文献 | Aspartate/asparagine-beta-hydroxylase crystal structures reveal an unexpected epidermal growth factor-like domain substrate disulfide pattern. Nat Commun, 10, 2019
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8BK3
| Crystal structure of the transpeptidase LdtMt2 from Mycobacterium tuberculosis in complex with diepoxide ketone 1 | 分子名称: | 1,2-ETHANEDIOL, 1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone, DIMETHYL SULFOXIDE, ... | 著者 | de Munnik, M, Schofield, C.J. | 登録日 | 2022-11-08 | 公開日 | 2023-11-22 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | alpha beta , alpha ' beta '-Diepoxyketones are mechanism-based inhibitors of nucleophilic cysteine enzymes. Chem.Commun.(Camb.), 59, 2023
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5JQY
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5JZ8
| Aspartyl/Asparaginyl beta-hydroxylase (AspH)oxygenase and TPR domains in complex with manganese, N-oxalylglycine, and factor X substrate peptide fragment (39mer) | 分子名称: | ACETATE ION, Aspartyl/asparaginyl beta-hydroxylase, Coagulation factor X, ... | 著者 | McDonough, M.A, Pfeffer, I. | 登録日 | 2016-05-16 | 公開日 | 2017-05-24 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.095 Å) | 主引用文献 | Aspartate/asparagine-beta-hydroxylase crystal structures reveal an unexpected epidermal growth factor-like domain substrate disulfide pattern. Nat Commun, 10, 2019
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5JZ6
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5JZA
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5JZU
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7GDP
| 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 NAU-LAT-8502cac5-2 (Mpro-x11186) | 分子名称: | (3S)-5-chloro-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-2,3-dihydro-1-benzofuran-3-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | 著者 | 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. | 登録日 | 2023-08-11 | 公開日 | 2023-11-08 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.821 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GB1
| 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 STE-KUL-2e0d2e88-2 (Mpro-x10150) | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[2-(4-acetylpiperazin-1-yl)ethyl]naphthalene-1-carboxamide | 著者 | 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. | 登録日 | 2023-08-11 | 公開日 | 2023-11-08 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.289 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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7GE3
| 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 TRY-UNI-714a760b-3 (Mpro-x11317) | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-amino-4-methylpyridin-3-yl)-2-(3-chlorophenyl)acetamide | 著者 | 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. | 登録日 | 2023-08-11 | 公開日 | 2023-11-08 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.27 Å) | 主引用文献 | Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors. Science, 382, 2023
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