4ZAU
| AZD9291 complex with wild type EGFR | 分子名称: | Epidermal growth factor receptor, N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-4-methoxy-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide | 著者 | Squire, C.J, Yosaatmadja, Y, Flanagan, J.U, McKeage, M. | 登録日 | 2015-04-14 | 公開日 | 2015-11-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Binding mode of the breakthrough inhibitor AZD9291 to epidermal growth factor receptor revealed. J.Struct.Biol., 192, 2015
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1X8B
| Structure of human Wee1A kinase: kinase domain complexed with inhibitor PD0407824 | 分子名称: | 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE, MAGNESIUM ION, Wee1-like protein kinase | 著者 | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | 登録日 | 2004-08-17 | 公開日 | 2005-06-07 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.81 Å) | 主引用文献 | Structure and inhibition of the human cell cycle checkpoint kinase, Wee1A kinase: an atypical tyrosine kinase with a key role in CDK1 regulation Structure, 13, 2005
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4ITG
| P113S mutant of E. coli Cystathionine beta-lyase MetC | 分子名称: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Cystathionine beta-lyase MetC | 著者 | Squire, C.J, Yosaatmadja, Y, Soo, V.W.C, Patrick, W.M. | 登録日 | 2013-01-18 | 公開日 | 2014-12-24 | 最終更新日 | 2023-12-06 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Mechanistic and Evolutionary Insights from the Reciprocal Promiscuity of Two Pyridoxal Phosphate-dependent Enzymes. J.Biol.Chem., 291, 2016
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4ITX
| P113S mutant of E. coli Cystathionine beta-lyase MetC inhibited by reaction with L-Ala-P | 分子名称: | CALCIUM ION, Cystathionine beta-lyase MetC, {1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY-METHYL-PYRIDIN-4-YLMETHYL)-AMINO]-ETHYL}-PHOSPHONIC ACID | 著者 | Squire, C.J, Yosaatmadja, Y, Soo, V.W.C, Patrick, W.M. | 登録日 | 2013-01-19 | 公開日 | 2014-12-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | 主引用文献 | Mechanistic and Evolutionary Insights from the Reciprocal Promiscuity of Two Pyridoxal Phosphate-dependent Enzymes. J.Biol.Chem., 291, 2016
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2IO6
| Wee1 kinase complexed with inhibitor PD330961 | 分子名称: | 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE, Wee1-like protein kinase | 著者 | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | 登録日 | 2006-10-10 | 公開日 | 2007-09-18 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases. Eur.J.Med.Chem., 43, 2008
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2IN6
| Wee1 kinase complex with inhibitor PD311839 | 分子名称: | 3-(9-HYDROXY-1,3-DIOXO-4-PHENYL-2,3-DIHYDROPYRROLO[3,4-C]CARBAZOL-6(1H)-YL)PROPANOIC ACID, Wee1-like protein kinase | 著者 | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | 登録日 | 2006-10-05 | 公開日 | 2007-09-18 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Synthesis and structure-activity relationships of N-6 substituted analogues of 9-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of Wee1 and Chk1 checkpoint kinases. Eur.J.Med.Chem., 43, 2008
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1QV4
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1QV8
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445D
| 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', Benzimidazole derivative complex | 分子名称: | 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | 著者 | Squire, C.J, Baker, L.J, Clark, G.R, Martin, R.F, White, J. | 登録日 | 1999-01-14 | 公開日 | 2000-02-02 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design. Nucleic Acids Res., 28, 2000
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449D
| 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3', BENZIMIDAZOLE DERIVATIVE COMPLEX | 分子名称: | 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | 著者 | Squire, C.J, Baker, L.J, Clark, G.R, Martin, R.F, White, J. | 登録日 | 1999-01-20 | 公開日 | 2000-02-02 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design. Nucleic Acids Res., 28, 2000
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443D
| 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'/ BENZIMIDAZOLE DERIVATIVE COMPLEX | 分子名称: | 2'-(3-IODOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3'), MAGNESIUM ION | 著者 | Squire, C.J, Baker, L.J, Clark, G.R, Martin, R.F, White, J. | 登録日 | 1999-01-14 | 公開日 | 2000-02-02 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design. Nucleic Acids Res., 28, 2000
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2Z2W
| Human Wee1 kinase complexed with inhibitor PF0335770 | 分子名称: | CHLORIDE ION, GLYCEROL, N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE, ... | 著者 | Squire, C.J, Baker, E.N. | 登録日 | 2007-05-29 | 公開日 | 2008-05-06 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.22 Å) | 主引用文献 | Synthesis and Structure-Activity Relationships of 9-Amino-4-(2-chlorophenyl)pyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones and Related Formamides as Inhibitors of the Wee1 and Chk1 Checkpoint Kinases To be Published
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4DZ5
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328D
| STRUCTURE OF A D(CGCGAATTCGCG)2-SN7167 COMPLEX | 分子名称: | 4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOLINIUM)AMINO]BENZAMIDO]ANILINO]-N-METHYLPYRIDINIUM MESYLATE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | 著者 | Squire, C.J, Clark, G.R, Denny, W.A. | 登録日 | 1997-04-15 | 公開日 | 1997-04-23 | 最終更新日 | 2024-04-03 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Minor groove binding of a bis-quaternary ammonium compound: the crystal structure of SN 7167 bound to d(CGCGAATTCGCG)2. Nucleic Acids Res., 25, 1997
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4XBJ
| Y274F alanine racemase from E. coli inhibited by l-ala-p | 分子名称: | Alanine racemase, biosynthetic, SULFATE ION, ... | 著者 | Squire, C.J, Yosaatmadja, Y, Patrick, W.M. | 登録日 | 2014-12-17 | 公開日 | 2015-12-23 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Mechanistic and Evolutionary Insights from the Reciprocal Promiscuity of Two Pyridoxal Phosphate-dependent Enzymes. J.Biol.Chem., 291, 2016
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4WR3
| Y274F alanine racemase from E. coli | 分子名称: | Alanine racemase, biosynthetic, GLYCEROL, ... | 著者 | Squire, C.J, Yosaatmadja, Y, Patrick, W.M. | 登録日 | 2014-10-23 | 公開日 | 2015-11-04 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Mechanistic and Evolutionary Insights from the Reciprocal Promiscuity of Two Pyridoxal Phosphate-dependent Enzymes. J.Biol.Chem., 291, 2016
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4WUN
| Structure of FGFR1 in complex with AZD4547 (N-{3-[2-(3,5-DIMETHOXYPHENYL)ETHYL]-1H-PYRAZOL-5-YL}-4-[(3R,5S)-3,5-DIMETHYLPIPERAZIN-1-YL]BENZAMIDE) at 1.65 angstrom | 分子名称: | Fibroblast growth factor receptor 1, N-{3-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-5-yl}-4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]benzamide | 著者 | Squire, C.J, Yosaatmadja, C.J. | 登録日 | 2014-11-02 | 公開日 | 2014-11-19 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | The 1.65 angstrom resolution structure of the complex of AZD4547 with the kinase domain of FGFR1 displays exquisite molecular recognition. Acta Crystallogr.,Sect.D, 71, 2015
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447D
| 5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3' | 分子名称: | 2'-(4-DIMETHYLAMINOPHENYL)-5-(4-METHYL-1-PIPERAZINYL)-2,5'-BI-BENZIMIDAZOLE, DNA (5'-D(*CP*GP*CP*GP*AP*AP*TP*TP*CP*GP*CP*G)-3') | 著者 | Squire, C.J, Baker, L.J, Clark, G.R, Martin, R.F, White, J. | 登録日 | 1999-01-18 | 公開日 | 2000-03-06 | 最終更新日 | 2023-12-27 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structures of m-iodo Hoechst-DNA complexes in crystals with reduced solvent content: implications for minor groove binder drug design. Nucleic Acids Res., 28, 2000
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4WRG
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4WRH
| AKR1C3 complexed with breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide | 分子名称: | 1,2-ETHANEDIOL, 2-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]-N-tert-butylacetamide, 5-methyl-4H-1,2,4-triazole-3-thiol, ... | 著者 | Squire, C.J, Flanagan, J.U, Yosaatmadja, Y. | 登録日 | 2014-10-24 | 公開日 | 2014-11-05 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Breakdown product of N-(tert-butyl)-2-(2-chloro-4-(((3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)amino)methyl)-6-methoxyphenoxy)acetamide trapped in active site of AKR1C3 To Be Published
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3R43
| AKR1C3 complexed with mefenamic acid | 分子名称: | 1,2-ETHANEDIOL, 2-[(2,3-DIMETHYLPHENYL)AMINO]BENZOIC ACID, Aldo-keto reductase family 1 member C3, ... | 著者 | Squire, C.J, Teague, R.M, Yosaatmadja, L. | 登録日 | 2011-03-17 | 公開日 | 2012-03-28 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3. Plos One, 7, 2012
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3BIZ
| Wee1 kinase complex with inhibitor PD331618 | 分子名称: | 4-(2-chlorophenyl)-8-[3-(dimethylamino)propoxy]-9-hydroxy-6-methylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione, CHLORIDE ION, Wee1-like protein kinase | 著者 | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | 登録日 | 2007-12-02 | 公開日 | 2007-12-25 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Synthesis and structure-activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases. Bioorg.Med.Chem.Lett., 18, 2008
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3UFY
| AKR1C3 complex with R-naproxen | 分子名称: | (2R)-2-(6-methoxynaphthalen-2-yl)propanoic acid, 1,2-ETHANEDIOL, Aldo-keto reductase family 1 member C3, ... | 著者 | Squire, C.J, Flanagan, J.U, Yosaatmadja, Y, Teague, R.M, Chai, M. | 登録日 | 2011-11-01 | 公開日 | 2012-08-15 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Crystal structures of three classes of non-steroidal anti-inflammatory drugs in complex with aldo-keto reductase 1C3. Plos One, 7, 2012
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3BI6
| Wee1 kinase complex with inhibitor PD352396 | 分子名称: | 4-(2-chlorophenyl)-9-hydroxy-6-methyl-1,3-dioxo-N-(2-pyrrolidin-1-ylethyl)pyrrolo[3,4-g]carbazole-8-carboxamide, CHLORIDE ION, Wee1-like protein kinase | 著者 | Squire, C.J, Dickson, J.M, Ivanovic, I, Baker, E.N. | 登録日 | 2007-11-29 | 公開日 | 2007-12-18 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Synthesis and structure-activity relationships of soluble 8-substituted 4-(2-chlorophenyl)-9-hydroxypyrrolo[3,4-c]carbazole-1,3(2H,6H)-diones as inhibitors of the Wee1 and Chk1 checkpoint kinases. Bioorg.Med.Chem.Lett., 18, 2008
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3CQE
| Wee1 kinase complex with inhibitor PD074291 | 分子名称: | 8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide, CHLORIDE ION, GLYCEROL, ... | 著者 | Squire, C.J, Baker, E.N. | 登録日 | 2008-04-02 | 公開日 | 2009-02-24 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Structural Determinants of Wee1 Inhibitor Selectivity To be Published
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