5CTY
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![BU of 5cty by Molmil](/molmil-images/mine/5cty) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ... | 著者 | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | 登録日 | 2015-07-24 | 公開日 | 2016-02-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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1UUH
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![BU of 1uuh by Molmil](/molmil-images/mine/1uuh) | Hyaluronan binding domain of human CD44 | 分子名称: | CD44 ANTIGEN | 著者 | Teriete, P, Banerji, S, Noble, M, Blundell, C, Wright, A, Pickford, A, Lowe, E, Mahoney, D, Tammi, M, Kahmann, J, Campbell, I, Day, A, Jackson, D. | 登録日 | 2003-12-19 | 公開日 | 2004-03-04 | 最終更新日 | 2019-05-29 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure of the Regulatory Hyaluronan-Binding Domain in the Inflammatory Leukocyte Homing Receptor Cd44 Mol.Cell, 13, 2004
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4AE9
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![BU of 4ae9 by Molmil](/molmil-images/mine/4ae9) | Structure and function of the Human Sperm-Specific Isoform of Protein Kinase A (PKA) Catalytic Subunit C alpha 2 | 分子名称: | CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA | 著者 | Hereng, T.H, Backe, P.H, Kahmann, J, Scheich, C, Bjoras, M, Skalhegg, B.S, Rosendal, K.R. | 登録日 | 2012-01-09 | 公開日 | 2012-04-18 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structure and Function of the Human Sperm-Specific Isoform of Protein Kinase a (Pka) Catalytic Subunit Calpha2 J.Struct.Biol., 178, 2012
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4AE6
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![BU of 4ae6 by Molmil](/molmil-images/mine/4ae6) | Structure and Function of the Human Sperm-Specific Isoform of Protein Kinase A (PKA) Catalytic Subunit Calpha 2 | 分子名称: | ACETATE ION, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA 2 | 著者 | Hereng, T.H, Backe, P.H, Kahmann, J, Scheich, C, Bjoras, M, Skalhegg, B.S, Rosendal, K.R. | 登録日 | 2012-01-09 | 公開日 | 2012-04-18 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structure and Function of the Human Sperm-Specific Isoform of Protein Kinase a (Pka) Catalytic Subunit Calpha2 J.Struct.Biol., 178, 2012
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5CTW
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![BU of 5ctw by Molmil](/molmil-images/mine/5ctw) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(butanoylamino)thiophene-3-carboxamide, CHLORIDE ION, ... | 著者 | Andersen, O.A, Barker, J, Hadfield, A.T, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | 登録日 | 2015-07-24 | 公開日 | 2016-02-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | 主引用文献 | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CTX
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![BU of 5ctx by Molmil](/molmil-images/mine/5ctx) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-phenyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-2,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, DNA gyrase subunit B, ... | 著者 | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | 登録日 | 2015-07-24 | 公開日 | 2016-02-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CPH
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![BU of 5cph by Molmil](/molmil-images/mine/5cph) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | 分子名称: | (3E)-3-(pyridin-3-ylmethylidene)-1,3-dihydro-2H-indol-2-one, (4S)-2-METHYL-2,4-PENTANEDIOL, DNA gyrase subunit B, ... | 著者 | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | 登録日 | 2015-07-21 | 公開日 | 2016-02-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.2 Å) | 主引用文献 | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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5CTU
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![BU of 5ctu by Molmil](/molmil-images/mine/5ctu) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a fragment | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4(1H)-one, CHLORIDE ION, ... | 著者 | Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C, Mesleh, M, Cross, J.B, Zhang, J, Yang, Q, Lippa, B, Ryan, M.D. | 登録日 | 2015-07-24 | 公開日 | 2016-02-03 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Fragment-based discovery of DNA gyrase inhibitors targeting the ATPase subunit of GyrB. Bioorg.Med.Chem.Lett., 26, 2016
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6EPM
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![BU of 6epm by Molmil](/molmil-images/mine/6epm) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F1 | 分子名称: | (1-phenyl-5,6-dihydro-4~{H}-cyclopenta[c]pyrazol-3-yl)methanamine, GLYCEROL, GTPase KRas, ... | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | 登録日 | 2017-10-12 | 公開日 | 2019-02-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPP
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![BU of 6epp by Molmil](/molmil-images/mine/6epp) | RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F4 | 分子名称: | GLYCEROL, GTPase KRas, Son of sevenless homolog 1, ... | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | 登録日 | 2017-10-12 | 公開日 | 2019-02-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPN
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![BU of 6epn by Molmil](/molmil-images/mine/6epn) | Ras guanine exchange factor SOS1 (Rem-cdc25) in complex with KRAS(G12C) and fragment screening hit F2 | 分子名称: | 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone, DIMETHYL SULFOXIDE, GLYCEROL, ... | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | 登録日 | 2017-10-12 | 公開日 | 2019-02-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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6EPO
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![BU of 6epo by Molmil](/molmil-images/mine/6epo) | RAS GUANINE EXCHANGE FACTOR SOS1 (REM-CDC25) IN COMPLEX WITH KRAS(G12C) AND FRAGMENT SCREENING HIT F3 | 分子名称: | 3-(4-chlorophenyl)propan-1-amine, GLYCEROL, GTPase KRas, ... | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | 登録日 | 2017-10-12 | 公開日 | 2019-02-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVH
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![BU of 5ovh by Molmil](/molmil-images/mine/5ovh) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 21 | 分子名称: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, [2-[5-[(1~{R})-1-[(6,7-dimethoxy-2-methyl-5,8-dihydroquinazolin-4-yl)amino]ethyl]thiophen-2-yl]phenyl]methanol | 著者 | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | 登録日 | 2017-08-28 | 公開日 | 2019-02-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVI
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![BU of 5ovi by Molmil](/molmil-images/mine/5ovi) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor BAY-293 (compound 23) | 分子名称: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | 著者 | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | 登録日 | 2017-08-28 | 公開日 | 2019-02-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVF
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![BU of 5ovf by Molmil](/molmil-images/mine/5ovf) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 17 | 分子名称: | 1,2-ETHANEDIOL, 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(1~{H}-pyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine, Son of sevenless homolog 1 | 著者 | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | 登録日 | 2017-08-28 | 公開日 | 2019-02-06 | 最終更新日 | 2024-05-01 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVE
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![BU of 5ove by Molmil](/molmil-images/mine/5ove) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 1 | 分子名称: | 1,2-ETHANEDIOL, 6,7-dimethoxy-~{N}-[(1~{R})-1-naphthalen-1-ylethyl]quinazolin-4-amine, Son of sevenless homolog 1 | 著者 | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | 登録日 | 2017-08-28 | 公開日 | 2019-02-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVG
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![BU of 5ovg by Molmil](/molmil-images/mine/5ovg) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in complex with small molecule inhibitor compound 18 | 分子名称: | 1,2-ETHANEDIOL, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[5-(6,7-dihydro-5~{H}-pyrrolo[1,2-a]imidazol-3-yl)thiophen-2-yl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | 著者 | Hillig, R.C, Sautier, B, Schroeder, J, Moosmayer, D, Hilpmann, A, Stegmann, C.M, Briem, H, Boemer, U, Weiske, J, Badock, V, Petersen, K, Kahmann, J, Wegener, D, Bohnke, N, Eis, K, Graham, K, Wortmann, L, von Nussbaum, F, Bader, B. | 登録日 | 2017-08-28 | 公開日 | 2019-02-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5OVD
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![BU of 5ovd by Molmil](/molmil-images/mine/5ovd) | Ras guanine nucleotide exchange factor SOS1 (Rem-cdc25) in new crystal form | 分子名称: | 1,2-ETHANEDIOL, Son of sevenless homolog 1 | 著者 | Hillig, R.C, Moosmayer, D, Hilpmann, A, Bader, B, Schroeder, J, Wortmann, L, Sautier, B, Kahmann, J, Wegener, D, Briem, H, Petersen, K, Badock, V. | 登録日 | 2017-08-28 | 公開日 | 2019-02-06 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Discovery of potent SOS1 inhibitors that block RAS activation via disruption of the RAS-SOS1 interaction. Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5D7D
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![BU of 5d7d by Molmil](/molmil-images/mine/5d7d) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 7-propyl-3-[2-(pyridin-3-yl)-1,3-thiazol-5-yl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one, CHLORIDE ION, ... | 著者 | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | 登録日 | 2015-08-13 | 公開日 | 2015-11-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5D7R
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![BU of 5d7r by Molmil](/molmil-images/mine/5d7r) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 3-hydroxy-5-[5-(6-hydroxy-7-propyl-2H-indazol-3-yl)-1,3-thiazol-2-yl]pyridine-2-carboxylic acid, CHLORIDE ION, ... | 著者 | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | 登録日 | 2015-08-14 | 公開日 | 2015-11-18 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Discovery of Indazole Derivatives as a Novel Class of Bacterial Gyrase B Inhibitors. Acs Med.Chem.Lett., 6, 2015
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5D6Q
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![BU of 5d6q by Molmil](/molmil-images/mine/5d6q) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-{4-[(E)-2-(pyridin-3-yl)ethenyl]-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl}urea, DNA gyrase subunit B, ... | 著者 | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | 登録日 | 2015-08-12 | 公開日 | 2015-11-25 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | 主引用文献 | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors. J.Med.Chem., 58, 2015
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5D7C
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![BU of 5d7c by Molmil](/molmil-images/mine/5d7c) | Crystal structure of the ATP binding domain of S. aureus GyrB complexed with a ligand | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1-ethyl-3-[1-(pyridin-2-yl)-6-(pyridin-3-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]urea, DNA gyrase subunit B, ... | 著者 | Zhang, J, Yang, Q, Cross, J.B, Romero, J.A.C, Ryan, M.D, Lippa, B, Dolle, R.E, Andersen, O.A, Barker, J, Cheng, R.K, Kahmann, J, Felicetti, B, Wood, M, Scheich, C. | 登録日 | 2015-08-13 | 公開日 | 2015-11-25 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Discovery of Azaindole Ureas as a Novel Class of Bacterial Gyrase B Inhibitors. J.Med.Chem., 58, 2015
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8R07
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![BU of 8r07 by Molmil](/molmil-images/mine/8r07) | |
8R3F
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![BU of 8r3f by Molmil](/molmil-images/mine/8r3f) | C-terminal Rel-homology Domain of NFAT1 | 分子名称: | (4~{S})-6-fluoranyl-3,4-dihydro-2~{H}-chromen-4-amine, Nuclear factor of activated T-cells, cytoplasmic 2 | 著者 | Zak, K.M, Boettcher, J. | 登録日 | 2023-11-08 | 公開日 | 2024-03-06 | 最終更新日 | 2024-06-12 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Ligandability assessment of the C-terminal Rel-homology domain of NFAT1. Arch Pharm, 357, 2024
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3GOK
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![BU of 3gok by Molmil](/molmil-images/mine/3gok) | Binding site mapping of protein ligands | 分子名称: | 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE, MAP kinase-activated protein kinase 2 | 著者 | Scheich, C. | 登録日 | 2009-03-19 | 公開日 | 2010-03-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | 主引用文献 | Binding site mapping of protein ligands To be published
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