8FIW
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![BU of 8fiw by Molmil](/molmil-images/mine/8fiw) | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun10221 | 分子名称: | 3C-like proteinase nsp5, N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide, N-([1,1'-biphenyl]-4-yl)-N-[(1S)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]prop-2-enamide | 著者 | Sacco, M, Wang, J, Chen, Y. | 登録日 | 2022-12-16 | 公開日 | 2023-08-09 | 実験手法 | X-RAY DIFFRACTION (2.54 Å) | 主引用文献 | Exploring diverse reactive warheads for the design of SARS-CoV-2 main protease inhibitors. Eur.J.Med.Chem., 259, 2023
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3LXG
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![BU of 3lxg by Molmil](/molmil-images/mine/3lxg) | Crystal structure of rat phosphodiesterase 10A in complex with ligand WEB-3 | 分子名称: | 2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine, MAGNESIUM ION, ZINC ION, ... | 著者 | Mosbacher, T, Jestel, A, Steinbacher, S. | 登録日 | 2010-02-25 | 公開日 | 2010-05-19 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of imidazo[1,5-a]pyrido[3,2-e]pyrazines as a new class of phosphodiesterase 10A inhibitiors. J.Med.Chem., 53, 2010
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7DDD
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![BU of 7ddd by Molmil](/molmil-images/mine/7ddd) | SARS-Cov2 S protein at close state | 分子名称: | Spike glycoprotein | 著者 | Cong, Y, Liu, C.X. | 登録日 | 2020-10-28 | 公開日 | 2020-11-25 | 最終更新日 | 2021-01-27 | 実験手法 | ELECTRON MICROSCOPY (3 Å) | 主引用文献 | Development and structural basis of a two-MAb cocktail for treating SARS-CoV-2 infections. Nat Commun, 12, 2021
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7DK7
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![BU of 7dk7 by Molmil](/molmil-images/mine/7dk7) | |
7DCX
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![BU of 7dcx by Molmil](/molmil-images/mine/7dcx) | |
7DK6
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![BU of 7dk6 by Molmil](/molmil-images/mine/7dk6) | |
7DD8
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![BU of 7dd8 by Molmil](/molmil-images/mine/7dd8) | |
7DK5
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![BU of 7dk5 by Molmil](/molmil-images/mine/7dk5) | |
7DCC
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![BU of 7dcc by Molmil](/molmil-images/mine/7dcc) | |
7RN0
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![BU of 7rn0 by Molmil](/molmil-images/mine/7rn0) | |
7RN1
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![BU of 7rn1 by Molmil](/molmil-images/mine/7rn1) | |
6WNY
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![BU of 6wny by Molmil](/molmil-images/mine/6wny) | Crystal structure of BACE1 in complex with (Z)-fluoro-olefin containing compound 15 | 分子名称: | 6-[(Z)-2-{3-[(1S,5S,6S)-3-amino-5-methyl-1-(morpholine-4-carbonyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluorophenyl}-1-fluoroethenyl]pyridine-3-carbonitrile, Beta-secretase 1, IODIDE ION | 著者 | Whittington, D.A. | 登録日 | 2020-04-23 | 公開日 | 2020-06-03 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (1.86 Å) | 主引用文献 | The development of a structurally distinct series of BACE1 inhibitors via the (Z)-fluoro-olefin amide bioisosteric replacement. Bioorg.Med.Chem.Lett., 30, 2020
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7JM5
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![BU of 7jm5 by Molmil](/molmil-images/mine/7jm5) | Crystal structure of KDM4B in complex with QC6352 | 分子名称: | 3-[({(1R)-6-[methyl(phenyl)amino]-1,2,3,4-tetrahydronaphthalen-1-yl}methyl)amino]pyridine-4-carboxylic acid, Lysine-specific demethylase 4B, NICKEL (II) ION, ... | 著者 | White, S.W, Yun, M. | 登録日 | 2020-07-31 | 公開日 | 2022-02-02 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Targeting KDM4 for treating PAX3-FOXO1-driven alveolar rhabdomyosarcoma. Sci Transl Med, 14, 2022
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5TBM
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![BU of 5tbm by Molmil](/molmil-images/mine/5tbm) | Crystal structure of PT2385 bound to HIF2a-B*:ARNT-B* complex | 分子名称: | 3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile, Aryl hydrocarbon receptor nuclear translocator, Endothelial PAS domain-containing protein 1 | 著者 | Du, X. | 登録日 | 2016-09-12 | 公開日 | 2016-09-21 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | A Small-Molecule Antagonist of HIF2 alpha Is Efficacious in Preclinical Models of Renal Cell Carcinoma. Cancer Res., 76, 2016
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3P17
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![BU of 3p17 by Molmil](/molmil-images/mine/3p17) | Thrombin Inhibition by Pyridin Derivatives | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-(pyridin-3-ylmethyl)-L-prolinamide, Hirudin variant-2, ... | 著者 | Biela, A, Heine, A, Klebe, G. | 登録日 | 2010-09-30 | 公開日 | 2011-11-02 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin. J.Mol.Biol., 418, 2012
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3HC9
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![BU of 3hc9 by Molmil](/molmil-images/mine/3hc9) | Ferric Horse Heart Myoglobin; H64V mutant | 分子名称: | Myoglobin, PHOSPHATE ION, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Yi, J, Thomas, L.M, Richter-Addo, G.B. | 登録日 | 2009-05-05 | 公開日 | 2009-12-29 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The distal pocket histidine residue in horse heart myoglobin directs the o-binding mode of nitrite to the heme iron. J.Am.Chem.Soc., 131, 2009
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3QTV
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![BU of 3qtv by Molmil](/molmil-images/mine/3qtv) | Thrombin Inhibition by Pyridin Derivatives | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide, GLYCEROL, ... | 著者 | Biela, A, Heine, A, Klebe, G. | 登録日 | 2011-02-23 | 公開日 | 2012-02-29 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3QWC
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![BU of 3qwc by Molmil](/molmil-images/mine/3qwc) | Thrombin Inhibition by Pyridin Derivatives | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(4-chloro-1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | 著者 | Biela, A, Heine, A, Klebe, G. | 登録日 | 2011-02-28 | 公開日 | 2012-03-14 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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3HEN
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3HEO
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![BU of 3heo by Molmil](/molmil-images/mine/3heo) | Ferric Horse Heart Myoglobin; H64V/V67R mutant, Nitrite Modified | 分子名称: | Myoglobin, NITRITE ION, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Yi, J, Thomas, L.M, Richter-Addo, G.B. | 登録日 | 2009-05-09 | 公開日 | 2009-12-29 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | The distal pocket histidine residue in horse heart myoglobin directs the o-binding mode of nitrite to the heme iron. J.Am.Chem.Soc., 131, 2009
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3HEP
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![BU of 3hep by Molmil](/molmil-images/mine/3hep) | Ferric Horse Heart Myoglobin; H64V Mutant, Nitrite Modified | 分子名称: | Myoglobin, NITRITE ION, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Yi, J, Thomas, L.M, Richter-Addo, G.B. | 登録日 | 2009-05-09 | 公開日 | 2009-12-29 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | The distal pocket histidine residue in horse heart myoglobin directs the o-binding mode of nitrite to the heme iron. J.Am.Chem.Soc., 131, 2009
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8WGW
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![BU of 8wgw by Molmil](/molmil-images/mine/8wgw) | Local refinement of RBD-ACE2 | 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, Angiotensin-converting enzyme 2, ... | 著者 | Wei, X, Zhang, Z. | 登録日 | 2023-09-22 | 公開日 | 2024-02-28 | 最終更新日 | 2024-04-24 | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | 主引用文献 | The receptor binding domain of SARS-CoV-2 Omicron subvariants targets Siglec-9 to decrease its immunogenicity by preventing macrophage phagocytosis. Nat.Immunol., 25, 2024
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8WGV
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![BU of 8wgv by Molmil](/molmil-images/mine/8wgv) | BA.2(S375) Spike (S6P)/hACE2 complex | 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, Angiotensin-converting enzyme 2, ... | 著者 | Wei, X, Zhang, Z. | 登録日 | 2023-09-22 | 公開日 | 2024-02-28 | 最終更新日 | 2024-04-24 | 実験手法 | ELECTRON MICROSCOPY (2.92 Å) | 主引用文献 | The receptor binding domain of SARS-CoV-2 Omicron subvariants targets Siglec-9 to decrease its immunogenicity by preventing macrophage phagocytosis. Nat.Immunol., 25, 2024
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7KX5
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![BU of 7kx5 by Molmil](/molmil-images/mine/7kx5) | Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with noncovalent inhibitor Jun8-76-3A | 分子名称: | 3C-like proteinase, GLYCEROL, N-([1,1'-biphenyl]-4-yl)-N-[(1R)-2-oxo-2-{[(1S)-1-phenylethyl]amino}-1-(pyridin-3-yl)ethyl]furan-2-carboxamide | 著者 | Sacco, M, Wang, J, Chen, Y. | 登録日 | 2020-12-03 | 公開日 | 2020-12-16 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Discovery of Di- and Trihaloacetamides as Covalent SARS-CoV-2 Main Protease Inhibitors with High Target Specificity. J.Am.Chem.Soc., 143, 2021
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3QTO
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![BU of 3qto by Molmil](/molmil-images/mine/3qto) | Thrombin Inhibition by Pyridin Derivatives | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, D-phenylalanyl-N-[(1-methylpyridinium-3-yl)methyl]-L-prolinamide, GLYCEROL, ... | 著者 | Biela, A, Heine, A, Klebe, G. | 登録日 | 2011-02-23 | 公開日 | 2012-02-29 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.52 Å) | 主引用文献 | Impact of ligand and protein desolvation on ligand binding to the S1 pocket of thrombin J.Mol.Biol., 418, 2012
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