6XJ1
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5IG3
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![BU of 5ig3 by Molmil](/molmil-images/mine/5ig3) | Crystal structure of the human CaMKII-alpha hub | 分子名称: | Calcium/calmodulin-dependent protein kinase type II subunit alpha | 著者 | McSpadden, E, Cao, Y.M, Bhattacharyya, M, Gee, C.L, Barros, T, Kuriyan, J. | 登録日 | 2016-02-26 | 公開日 | 2016-03-23 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.75 Å) | 主引用文献 | Molecular mechanism of activation-triggered subunit exchange in Ca(2+)/calmodulin-dependent protein kinase II. Elife, 5, 2016
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6EGV
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![BU of 6egv by Molmil](/molmil-images/mine/6egv) | Sacbrood virus of honeybee | 分子名称: | minor capsid protein MiCP, structural protein VP1, structural protein VP2, ... | 著者 | Plevka, P, Prochazkova, M. | 登録日 | 2017-09-12 | 公開日 | 2018-07-18 | 最終更新日 | 2024-05-15 | 実験手法 | ELECTRON MICROSCOPY (3.18 Å) | 主引用文献 | Virion structure and genome delivery mechanism of sacbrood honeybee virus. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5OYP
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![BU of 5oyp by Molmil](/molmil-images/mine/5oyp) | Sacbrood virus of honeybee | 分子名称: | minor capsid protein MiCP, structural protein VP1, structural protein VP2, ... | 著者 | Plevka, P, Prochazkova, M. | 登録日 | 2017-09-11 | 公開日 | 2018-07-18 | 最終更新日 | 2024-05-15 | 実験手法 | ELECTRON MICROSCOPY (3.22 Å) | 主引用文献 | Virion structure and genome delivery mechanism of sacbrood honeybee virus. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6OXD
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![BU of 6oxd by Molmil](/molmil-images/mine/6oxd) | Structure of Mycobacterium tuberculosis methylmalonyl-CoA mutase with adenosyl cobalamin | 分子名称: | 5'-DEOXYADENOSINE, COBALAMIN, Itaconyl coenzyme A, ... | 著者 | Purchal, M, Ruetz, M, Banerjee, R, Koutmos, M. | 登録日 | 2019-05-13 | 公開日 | 2019-11-13 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Itaconyl-CoA forms a stable biradical in methylmalonyl-CoA mutase and derails its activity and repair. Science, 366, 2019
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6OXC
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![BU of 6oxc by Molmil](/molmil-images/mine/6oxc) | Structure of Mycobacterium tuberculosis methylmalonyl-CoA mutase with adenosyl cobalamin | 分子名称: | 5'-DEOXYADENOSINE, COBALAMIN, Methylmalonyl-CoA mutase large subunit, ... | 著者 | Purchal, M, Ruetz, M, Banerjee, R, Koutmos, M. | 登録日 | 2019-05-13 | 公開日 | 2019-11-13 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Itaconyl-CoA forms a stable biradical in methylmalonyl-CoA mutase and derails its activity and repair. Science, 366, 2019
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8ATL
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![BU of 8atl by Molmil](/molmil-images/mine/8atl) | Discovery of IRAK4 Inhibitor 23 | 分子名称: | Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-morpholin-4-yl-2-oxidanylidene-ethyl)indazol-5-yl]-6-[(1~{R})-2,2,2-tris(fluoranyl)-1-oxidanyl-ethyl]pyridine-2-carboxamide | 著者 | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | 登録日 | 2022-08-23 | 公開日 | 2023-09-06 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.464 Å) | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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8ATN
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![BU of 8atn by Molmil](/molmil-images/mine/8atn) | Discovery of IRAK4 Inhibitor 38 | 分子名称: | Interleukin-1 receptor-associated kinase 4, ~{N}-[3-methyl-2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | 著者 | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | 登録日 | 2022-08-23 | 公開日 | 2023-09-06 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.171 Å) | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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8ATB
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![BU of 8atb by Molmil](/molmil-images/mine/8atb) | Discovery of IRAK4 Inhibitor 16 | 分子名称: | GLYCEROL, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | 著者 | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | 登録日 | 2022-08-22 | 公開日 | 2023-11-29 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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8BO4
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![BU of 8bo4 by Molmil](/molmil-images/mine/8bo4) | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 1 | 分子名称: | 4-(aminomethyl)-~{N}-[(2~{S})-1-oxidanylidene-3-phenyl-1-[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]amino]propan-2-yl]cyclohexane-1-carboxamide, Coagulation factor XIa light chain, GLYCEROL | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, M, Lang, D, Heitmeier, S, Hillisch, A. | 登録日 | 2022-11-14 | 公開日 | 2023-09-13 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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8BR6
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![BU of 8br6 by Molmil](/molmil-images/mine/8br6) | Discovery of IRAK4 Inhibitor 40 | 分子名称: | ACETATE ION, Interleukin-1 receptor-associated kinase 4, ~{N}-[6-methoxy-2-(2-methylsulfonylethyl)-1,3-dihydroindazol-5-yl]-6-(2-oxidanylpropan-2-yl)pyridine-2-carboxamide | 著者 | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wengner, A.M, Guimond, N, Thaler, T, Platzek, J, Ewerspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | 登録日 | 2022-11-22 | 公開日 | 2024-01-31 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.167 Å) | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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8BR5
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![BU of 8br5 by Molmil](/molmil-images/mine/8br5) | Discovery of IRAK4 Inhibitor 41 | 分子名称: | Interleukin-1 receptor-associated kinase 4, ~{N}-[2,3-dimethyl-6-(1~{H}-pyrazol-5-yl)benzimidazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide | 著者 | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | 登録日 | 2022-11-22 | 公開日 | 2024-01-31 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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8BR7
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![BU of 8br7 by Molmil](/molmil-images/mine/8br7) | Discovery of IRAK4 Inhibitors BAY1834845 and BAY1830839 | 分子名称: | 3-nitro-~{N}-[2-[2-oxidanylidene-2-[4-(phenylcarbonyl)piperazin-1-yl]ethyl]indazol-5-yl]benzamide, Interleukin-1 receptor-associated kinase 4 | 著者 | Schafer, M, Bothe, U, Schmidt, N, Gunther, J, Nubbemeyer, R, Siebeneicher, H, Ring, S, Boemer, U, Peters, M, Denner, K, Himmel, H, Sutter, A, Terebesi, I, Lange, M, Wenger, A.M, Guimond, N, Thaler, T, Platzek, J, Eberspaecher, U, Steuber, H, Steinmeyer, A, Zollner, T.M. | 登録日 | 2022-11-22 | 公開日 | 2024-01-31 | 最終更新日 | 2024-02-07 | 実験手法 | X-RAY DIFFRACTION (2.119 Å) | 主引用文献 | Discovery of IRAK4 Inhibitors BAY1834845 (Zabedosertib) and BAY1830839 . J.Med.Chem., 67, 2024
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8BO3
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![BU of 8bo3 by Molmil](/molmil-images/mine/8bo3) | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR Asundexian | 分子名称: | 4-[[(2~{S})-2-[4-[5-chloranyl-2-[4-(trifluoromethyl)-1,2,3-triazol-1-yl]phenyl]-5-methoxy-2-oxidanylidene-pyridin-1-yl]butanoyl]amino]-2-fluoranyl-benzamide, CITRIC ACID, Coagulation factor XIa light chain | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | 登録日 | 2022-11-14 | 公開日 | 2023-09-13 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.841 Å) | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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8BO5
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![BU of 8bo5 by Molmil](/molmil-images/mine/8bo5) | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 3 | 分子名称: | 2-[4-(3-chlorophenyl)-2,5-bis(oxidanylidene)pyrrolo[3,4-b]pyridin-1-yl]-~{N}-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]ethanamide, CITRIC ACID, Coagulation factor XIa light chain, ... | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | 登録日 | 2022-11-14 | 公開日 | 2023-09-13 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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8BO6
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![BU of 8bo6 by Molmil](/molmil-images/mine/8bo6) | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 2 | 分子名称: | (~{E})-~{N}-[[5-(3-azanyl-1~{H}-indazol-6-yl)-4-chloranyl-1~{H}-imidazol-2-yl]methyl]-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enamide, CITRIC ACID, Coagulation factor XIa light chain, ... | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | 登録日 | 2022-11-14 | 公開日 | 2023-09-13 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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8BO7
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![BU of 8bo7 by Molmil](/molmil-images/mine/8bo7) | COAGULATION FACTOR XI PROTEASE DOMAIN IN COMPLEX WITH ACTIVE SITE INHIBITOR 34 | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-[[(2~{S})-2-[4-(5-chloranyl-2-cyano-phenyl)-3-methoxy-6-oxidanylidene-2,5-dihydropyridin-1-yl]-3-[(2~{S})-oxan-2-yl]propanoyl]amino]benzoic acid, CITRIC ACID, ... | 著者 | Schaefer, M, Roehrig, S, Ackerstaff, J, Nunez, E.J, Gericke, K.M, Meier, K, Tersteegen, A, Stampfuss, J, Ellerbrock, P, Meibom, D, Lang, D, Heitmeier, S, Hillisch, A. | 登録日 | 2022-11-14 | 公開日 | 2023-09-13 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.25 Å) | 主引用文献 | Design and Preclinical Characterization Program toward Asundexian (BAY 2433334), an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders. J.Med.Chem., 66, 2023
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8DSV
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![BU of 8dsv by Molmil](/molmil-images/mine/8dsv) | The structure of NicA2 in complex with N-methylmyosmine | 分子名称: | DI(HYDROXYETHYL)ETHER, DIHYDROFLAVINE-ADENINE DINUCLEOTIDE, FAD-dependent oxidoreductase, ... | 著者 | Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A. | 登録日 | 2022-07-22 | 公開日 | 2023-07-26 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme. Nat.Chem.Biol., 19, 2023
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8DQ7
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8DQ8
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![BU of 8dq8 by Molmil](/molmil-images/mine/8dq8) | The structure of NicA2 variant F104L/A107T/S146I/G317D/H368R/L449V/N462S in complex with N-methylmyosmine | 分子名称: | (S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE, 1,2-ETHANEDIOL, Amine oxidase, ... | 著者 | Wu, K, Dulchavsky, M, Li, J, Bardwell, J.C.A. | 登録日 | 2022-07-18 | 公開日 | 2023-07-26 | 最終更新日 | 2023-11-08 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Directed evolution unlocks oxygen reactivity for a nicotine-degrading flavoenzyme. Nat.Chem.Biol., 19, 2023
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8PAR
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![BU of 8par by Molmil](/molmil-images/mine/8par) | Crystal structure of human MAP4K1 with an inhibitor, BAY-405 | 分子名称: | GLYCEROL, Mitogen-activated protein kinase kinase kinase kinase 1, ~{N}-[3,5-bis(fluoranyl)-4-[[3-[1-(trifluoromethyl)cyclopropyl]-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-2,9-dioxa-4-azaspiro[5.5]undec-3-en-3-amine | 著者 | Schaefer, M. | 登録日 | 2023-06-08 | 公開日 | 2024-06-26 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Identification and optimization of Azaindole based MAP4K1 Inhibitors and the discovery of BAY-405 To Be Published
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6EGX
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![BU of 6egx by Molmil](/molmil-images/mine/6egx) | Sacbrood virus of honeybee - expansion state I | 分子名称: | minor capsid protein MiCP, structural protein VP1, structural protein VP2, ... | 著者 | Plevka, P, Prochazkova, M. | 登録日 | 2017-09-12 | 公開日 | 2018-07-18 | 最終更新日 | 2024-05-15 | 実験手法 | ELECTRON MICROSCOPY (4.06 Å) | 主引用文献 | Virion structure and genome delivery mechanism of sacbrood honeybee virus. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6EIW
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![BU of 6eiw by Molmil](/molmil-images/mine/6eiw) | Sacbrood virus of honeybee empty particle | 分子名称: | minor capsid protein MiCP, structural protein VP1, structural protein VP2, ... | 著者 | Plevka, P, Prochazkova, M. | 登録日 | 2017-09-19 | 公開日 | 2018-07-18 | 最終更新日 | 2024-05-15 | 実験手法 | ELECTRON MICROSCOPY (3.87 Å) | 主引用文献 | Virion structure and genome delivery mechanism of sacbrood honeybee virus. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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6EH1
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6YYN
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![BU of 6yyn by Molmil](/molmil-images/mine/6yyn) | Structure of Cathepsin S in complex with Compound 14 | 分子名称: | CITRATE ANION, Cathepsin S, SULFATE ION, ... | 著者 | Wagener, M, Schade, M, Merla, B, Hars, U, Kueckelhaus, S.Q. | 登録日 | 2020-05-05 | 公開日 | 2021-05-12 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Highly Selective Sub-Nanomolar Cathepsin S Inhibitors by Merging Fragment Binders with Nitrile Inhibitors. J.Med.Chem., 63, 2020
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