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PDB: 86 件
5S59
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BU of 5s59 by Molmil
Tubulin-Z1324080698-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-fluoro-5-methylbenzene-1-sulfonamide, CALCIUM ION, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5D
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BU of 5s5d by Molmil
Tubulin-Z32400357-complex
分子名称: 1-(3-methylbenzene-1-carbonyl)piperidine-4-carboxamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5C
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BU of 5s5c by Molmil
Tubulin-Z44592329-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5B
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BU of 5s5b by Molmil
Tubulin-Z906021418-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide, CALCIUM ION, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5G
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BU of 5s5g by Molmil
Tubulin-Z1129283193-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.69 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5E
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BU of 5s5e by Molmil
Tubulin-Z1515654336-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide, CALCIUM ION, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.67 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5A
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BU of 5s5a by Molmil
Tubulin-Z1449748885-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5F
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BU of 5s5f by Molmil
Tubulin-Z87615031-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.24 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5H
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BU of 5s5h by Molmil
Tubulin-Z2074076908-complex
分子名称: 1-(5-azaspiro[2.5]octan-5-yl)-2-(difluoromethoxy)ethan-1-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5I
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BU of 5s5i by Molmil
Tubulin-Z295848548-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]morpholine, CALCIUM ION, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.49 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5J
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BU of 5s5j by Molmil
Tubulin-Z1148747945-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5M
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BU of 5s5m by Molmil
Tubulin-Z45527714-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-N-methylbenzene-1-sulfonamide, CALCIUM ION, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S5N
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BU of 5s5n by Molmil
Tubulin-Z165170770-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S4O
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BU of 5s4o by Molmil
Tubulin-Z48847594-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S4Q
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BU of 5s4q by Molmil
Tubulin-Z422344882-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 4-(4-methyl-1,3-thiazole-5-carbonyl)piperazin-2-one, CALCIUM ION, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.59 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S61
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BU of 5s61 by Molmil
Tubulin-Z57472297-complex
分子名称: 1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
5S4L
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BU of 5s4l by Molmil
Tubulin-Z1891773393-complex
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, GUANOSINE-5'-DIPHOSPHATE, ...
著者Muehlethaler, T, Gioia, D, Prota, A.E, Sharpe, M.E, Cavalli, A, Steinmetz, M.O.
登録日2020-11-08
公開日2021-06-30
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Comprehensive Analysis of Binding Sites in Tubulin.
Angew.Chem.Int.Ed.Engl., 60, 2021
2CDU
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BU of 2cdu by Molmil
The Crystal Structure of Water-forming NAD(P)H Oxidase from Lactobacillus sanfranciscensis
分子名称: ADENOSINE-5'-DIPHOSPHATE, FLAVIN-ADENINE DINUCLEOTIDE, NADPH OXIDASE
著者Lountos, G.T, Jiang, R, Wellborn, W.B, Thaler, T.L, Bommarius, A.S, Orville, A.M.
登録日2006-01-28
公開日2006-07-17
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The Crystal Structure of Nad(P)H Oxidase from Lactobacillus Sanfranciscensis: Insights Into the Conversion of O(2) Into Two Water Molecules by the Flavoenzyme.
Biochemistry, 45, 2006
8ATL
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BU of 8atl by Molmil
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
8ATN
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BU of 8atn by Molmil
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
8ATB
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BU of 8atb by Molmil
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
8BR6
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BU of 8br6 by Molmil
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
8BR5
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BU of 8br5 by Molmil
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
8BR7
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BU of 8br7 by Molmil
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
6G2S
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BU of 6g2s by Molmil
Crystal structure of FimH in complex with a pentaflourinated biphenyl alpha D-mannoside
分子名称: (2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol, SULFATE ION, Type 1 fimbrin D-mannose specific adhesin
著者Jakob, R.P, Schoenemann, W, Cramer, J, Muehlethaler, T, Daetwyler, P, Zihlmann, P, Fiege, B, Sager, C.P, Smiesko, M, Rabbani, S, Eris, D, Schwardt, O, Maier, T, Ernst, B.
登録日2018-03-23
公開日2019-03-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Improvement of Aglycone pi-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists.
Chemmedchem, 14, 2019

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