1A7Y
| CRYSTAL STRUCTURE OF ACTINOMYCIN D | 分子名称: | ACTINOMYCIN D, ETHYL ACETATE, METHANOL | 著者 | Schafer, M, Sheldrick, G.M, Bahner, I, Lackner, H. | 登録日 | 1998-03-19 | 公開日 | 1999-03-23 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (0.94 Å) | 主引用文献 | Crystal Structures of Actinomycin D and Actinomycin Z3. Angew.Chem.Int.Ed.Engl., 37, 1998
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1A7Z
| CRYSTAL STRUCTURE OF ACTINOMYCIN Z3 | 分子名称: | ACTINOMYCIN Z3, BENZENE | 著者 | Schafer, M. | 登録日 | 1998-03-19 | 公開日 | 1999-03-23 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (0.95 Å) | 主引用文献 | Crystal Structures of Actinomycin D and Actinomycin Z3. Angew.Chem.Int.Ed.Engl., 37, 1998
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5L40
| polyketide ketoreductase SimC7 - apo crystal form 1 | 分子名称: | polyketide ketoreductase SimC7 | 著者 | Schafer, M, Stevenson, C.E.M, Wilkinson, B, Lawson, D.M, Buttner, M.J. | 登録日 | 2016-05-24 | 公開日 | 2016-10-05 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate. Cell Chem Biol, 23, 2016
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5L4L
| polyketide ketoreductase SimC7 - ternary complex with NADP+ and 7-oxo-SD8 | 分子名称: | 7-oxo-simocyclinone D8, GLYCEROL, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | 著者 | Schafer, M, Stevenson, C.E.M, Wilkinson, B, Lawson, D.M, Buttner, M.J. | 登録日 | 2016-05-25 | 公開日 | 2016-10-05 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate. Cell Chem Biol, 23, 2016
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5L3Z
| polyketide ketoreductase SimC7 - binary complex with NADP+ | 分子名称: | NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, polyketide ketoreductase SimC7 | 著者 | Schafer, M, Stevenson, C.E.M, Wilkinson, B, Lawson, D.M, Buttner, M.J. | 登録日 | 2016-05-24 | 公開日 | 2016-10-05 | 最終更新日 | 2017-08-30 | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | 主引用文献 | Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate. Cell Chem Biol, 23, 2016
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5L45
| polyketide ketoreductase SimC7 - apo crystal form 2 | 分子名称: | GLYCEROL, SimC7, TETRAETHYLENE GLYCOL | 著者 | Schafer, M, Stevenson, C.E.M, Wilkinson, B, Lawson, D.M, Buttner, M.J. | 登録日 | 2016-05-25 | 公開日 | 2016-10-05 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate. Cell Chem Biol, 23, 2016
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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
| 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
| 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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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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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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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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1E3G
| Human Androgen Receptor Ligand Binding in complex with the ligand metribolone (R1881) | 分子名称: | (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE, ANDROGEN RECEPTOR | 著者 | Matias, P.M, Donner, P, Coelho, R, Thomaz, M, Peixoto, C, Macedo, S, Otto, N, Joschko, S, Scholz, P, Wegg, A, Basler, S, Schafer, M, Ruff, M, Egner, U, Carrondo, M.A. | 登録日 | 2000-06-14 | 公開日 | 2001-06-14 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural evidence for ligand specificity in the binding domain of the human androgen receptor. Implications for pathogenic gene mutations. J. Biol. Chem., 275, 2000
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1E3K
| Human Progesteron Receptor Ligand Binding Domain in complex with the ligand metribolone (R1881) | 分子名称: | (17BETA)-17-HYDROXY-17-METHYLESTRA-4,9,11-TRIEN-3-ONE, PROGESTERONE RECEPTOR | 著者 | Matias, P.M, Donner, P, Coelho, R, Thomaz, M, Peixoto, C, Macedo, S, Otto, N, Joschko, S, Scholz, P, Wegg, A, Basler, S, Schafer, M, Egner, U, Carrondo, M.A. | 登録日 | 2000-06-19 | 公開日 | 2001-06-14 | 最終更新日 | 2023-12-13 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structural evidence for ligand specificity in the binding domain of the human androgen receptor. Implications for pathogenic gene mutations. J. Biol. Chem., 275, 2000
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2XJ2
| Protein kinase Pim-1 in complex with small molecule inhibitor | 分子名称: | (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | 著者 | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | 登録日 | 2010-07-01 | 公開日 | 2011-02-23 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2XJ0
| Protein kinase Pim-1 in complex with fragment-4 from crystallographic fragment screen | 分子名称: | (E)-3-(2-AMINO-PYRIDINE-5YL)-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1 | 著者 | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | 登録日 | 2010-07-01 | 公開日 | 2011-02-23 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | 主引用文献 | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2XIZ
| Protein kinase Pim-1 in complex with fragment-3 from crystallographic fragment screen | 分子名称: | (E)-PYRIDIN-4-YL-ACRYLIC ACID, PROTO-ONCOGENE SERINE/THREONINE PROTEIN KINASE PIM-1 | 著者 | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | 登録日 | 2010-07-01 | 公開日 | 2011-02-23 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | 主引用文献 | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2XIY
| Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen | 分子名称: | 2-HYDROXYMETHYL-BENZOIMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | 著者 | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | 登録日 | 2010-07-01 | 公開日 | 2011-02-23 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2XIX
| Protein kinase Pim-1 in complex with fragment-1 from crystallographic fragment screen | 分子名称: | 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | 著者 | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | 登録日 | 2010-07-01 | 公開日 | 2011-02-23 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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2XJ1
| Protein kinase Pim-1 in complex with small molecule inibitor | 分子名称: | (2E)-3-(3-{6-[(TRANS-4-AMINOCYCLOHEXYL)AMINO]PYRAZIN-2-YL}PHENYL)PROP-2-ENOIC ACID, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 | 著者 | Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. | 登録日 | 2010-07-01 | 公開日 | 2011-02-23 | 最終更新日 | 2011-07-13 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
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1SHO
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6ZUG
| Crystal Structure of Thrombin in complex with compound10 | 分子名称: | 2-[(3-chlorophenyl)methylamino]-7-methoxy-~{N}-[[(3~{S})-oxolan-3-yl]methyl]-~{N}-propyl-1,3-benzoxazole-5-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, ... | 著者 | Schafer, M. | 登録日 | 2020-07-22 | 公開日 | 2020-08-26 | 最終更新日 | 2020-11-25 | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZUU
| Crystal structure of Thrombin in complex with compound30 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | 著者 | Schafer, M. | 登録日 | 2020-07-23 | 公開日 | 2020-10-07 | 最終更新日 | 2020-11-25 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZV7
| Crystal Structure of Thrombin in complex with compound42b | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | 著者 | Schafer, M. | 登録日 | 2020-07-24 | 公開日 | 2020-08-26 | 最終更新日 | 2020-11-25 | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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6ZV8
| Crystal Structure of Thrombin in complex with compound51 | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin-2, Prothrombin, ... | 著者 | Schafer, M. | 登録日 | 2020-07-24 | 公開日 | 2020-08-26 | 最終更新日 | 2020-11-25 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design, Synthesis, and Pharmacological Characterization of a Neutral, Non-Prodrug Thrombin Inhibitor with Good Oral Pharmacokinetics. J.Med.Chem., 63, 2020
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