5M39
 
 | | Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 1 | | 分子名称: | 6-(3,4-dimethoxyphenyl)-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4 | | 著者 | Kessler, D, Mayer, M, Engelhardt, H, Wolkerstorfer, B, Geist, L. | | 登録日 | 2016-10-14 | | 公開日 | 2017-09-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.38 Å) | | 主引用文献 | Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
J. Med. Chem., 60, 2017
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5M3A
 | | Crystal structure of BRD4 BROMODOMAIN 1 IN COMPLEX WITH LIGAND 2 | | 分子名称: | 1,2-ETHANEDIOL, 3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine, Bromodomain-containing protein 4 | | 著者 | Kessler, D, Mayer, M, Engelhardt, H, Wolkerstorfer, B, Geist, L. | | 登録日 | 2016-10-14 | | 公開日 | 2017-09-27 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | | 主引用文献 | Direct NMR Probing of Hydration Shells of Protein Ligand Interfaces and Its Application to Drug Design.
J. Med. Chem., 60, 2017
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1E54
 | | Anion-selective porin from Comamonas acidovorans | | 分子名称: | CALCIUM ION, OMP32, OUTER MEMBRANE PORIN PROTEIN 32, ... | | 著者 | Zeth, K, Diederichs, K, Welte, W, Engelhardt, H. | | 登録日 | 2000-07-17 | | 公開日 | 2001-07-12 | | 最終更新日 | 2020-03-11 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal Structure of Omp32, the Anion-Selective Porin from Comamonas Acidovorans, in Complex with a Periplasmic Peptideat 2.1 A Resolution
Structure, 8, 2000
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2FGR
 | | High resolution Xray structure of Omp32 | | 分子名称: | CALCIUM ION, Outer membrane porin protein 32, PAP, ... | | 著者 | Zeth, K, Zachariae, U, Engelhardt, H. | | 登録日 | 2005-12-22 | | 公開日 | 2006-01-31 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | High resolution crystal structures and molecular dynamics studies reveal substrate binding in the porin omp32
J.Biol.Chem., 281, 2006
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2FGQ
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2AEV
 | | MJ0158, NaBH4-reduced form | | 分子名称: | Hypothetical protein MJ0158, SULFATE ION | | 著者 | Kaiser, J.T, Gromadski, K, Rother, M, Engelhardt, H, Rodnina, M.V, Wahl, M.C. | | 登録日 | 2005-07-24 | | 公開日 | 2005-10-04 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Structural and functional investigation of a putative archaeal selenocysteine synthase
Biochemistry, 44, 2005
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2AEU
 | | MJ0158, apo form | | 分子名称: | Hypothetical protein MJ0158, SULFATE ION | | 著者 | Kaiser, J.T, Gromadski, K, Rother, M, Engelhardt, H, Rodnina, M.V, Wahl, M.C. | | 登録日 | 2005-07-24 | | 公開日 | 2005-10-04 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Structural and functional investigation of a putative archaeal selenocysteine synthase
Biochemistry, 44, 2005
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6S9B
 | | EGFR-KINASE IN COMPLEX WITH COMPOUND 1 | | 分子名称: | 3-fluoranyl-~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-5-pyridin-3-yl-benzamide, Epidermal growth factor receptor | | 著者 | Bader, G. | | 登録日 | 2019-07-12 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (3.25 Å) | | 主引用文献 | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
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6S9C
 | | EGFR-KINASE IN COMPLEX WITH COMPOUND 5 | | 分子名称: | DIMETHYL SULFOXIDE, Epidermal growth factor receptor, ~{N}-[1-(2-methyl-2-oxidanyl-propyl)benzimidazol-2-yl]-2-phenyl-pyridine-4-carboxamide | | 著者 | Bader, G. | | 登録日 | 2019-07-12 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.73 Å) | | 主引用文献 | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
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6S9D
 | | EGFR-KINASE IN COMPLEX WITH COMPOUND 6 | | 分子名称: | 8-oxa-14,21,23,28-tetraazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2(7),3,5,15,17,19,21,25(29),26-decaen-24-one, DIMETHYL SULFOXIDE, Epidermal growth factor receptor | | 著者 | Bader, G. | | 登録日 | 2019-07-12 | | 公開日 | 2019-11-20 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.67 Å) | | 主引用文献 | Start Selective and Rigidify: The Discovery Path toward a Next Generation of EGFR Tyrosine Kinase Inhibitors.
J.Med.Chem., 62, 2019
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5EQW
 | | Structure of the major structural protein D135 of Acidianus tailed spindle virus (ATSV) | | 分子名称: | NITRATE ION, Putative major coat protein | | 著者 | Hochstein, R.A, Lintner, N.G, Young, M.J, Lawrence, C.M. | | 登録日 | 2015-11-13 | | 公開日 | 2016-11-16 | | 最終更新日 | 2019-11-27 | | 実験手法 | X-RAY DIFFRACTION (1.679 Å) | | 主引用文献 | Structural studies ofAcidianustailed spindle virus reveal a structural paradigm used in the assembly of spindle-shaped viruses.
Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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9BCG
 | | Myeloid cell leukemia-1 (Mcl-1) complexed with compound | | 分子名称: | 7-[(4R,5S,6P)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-4,5-dimethoxy-1-methyl-1H-indole-2-carboxylic acid, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | 著者 | Zhao, B, Fesik, S.W. | | 登録日 | 2024-04-09 | | 公開日 | 2024-08-07 | | 最終更新日 | 2024-09-11 | | 実験手法 | X-RAY DIFFRACTION (1.898 Å) | | 主引用文献 | Discovery of a Myeloid Cell Leukemia 1 (Mcl-1) Inhibitor That Demonstrates Potent In Vivo Activities in Mouse Models of Hematological and Solid Tumors.
J.Med.Chem., 67, 2024
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7PCD
 | | HER2 IN COMPLEX WITH A COVALENT INHIBITOR | | 分子名称: | 1-[4-[4-[[3,5-bis(chloranyl)-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]amino]pyrimido[5,4-d]pyrimidin-6-yl]piperazin-1-yl]-4-(3-fluoranylazetidin-1-yl)butan-1-one, Receptor tyrosine-protein kinase erbB-2 | | 著者 | Bader, G. | | 登録日 | 2021-08-03 | | 公開日 | 2022-07-27 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.77 Å) | | 主引用文献 | Discovery of potent and selective HER2 inhibitors with efficacy against HER2 exon 20 insertion-driven tumors, which preserve wild-type EGFR signaling.
Nat Cancer, 3, 2022
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6QTJ
 | | Crystal structure of human CDK8/CYCC in complex with BI 919811 | | 分子名称: | Cyclin-C, Cyclin-dependent kinase 8, ~{N},~{N}-dimethyl-2-[4-[4-(2,6-naphthyridin-4-yl)phenyl]pyrazol-1-yl]ethanamide | | 著者 | Boettcher, J. | | 登録日 | 2019-02-25 | | 公開日 | 2020-03-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Selective and Potent CDK8/19 Inhibitors Enhance NK-Cell Activity and Promote Tumor Surveillance.
Mol.Cancer Ther., 19, 2020
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6R3S
 | | CRYSTAL STRUCTURE OF CDK8-CycC IN COMPLEX WITH COMPOUND 1 | | 分子名称: | 1,2-ETHANEDIOL, 6-[5-chloranyl-4-[(1~{S})-1-oxidanylethyl]pyridin-3-yl]-3,4-dihydro-2~{H}-1,8-naphthyridine-1-carboxamide, Cyclin-C, ... | | 著者 | Boettcher, J. | | 登録日 | 2019-03-21 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-05-15 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | Selective and Potent CDK8/19 Inhibitors Enhance NK-Cell Activity and Promote Tumor Surveillance.
Mol.Cancer Ther., 19, 2020
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6QTG
 | | Crystal structure of human CDK8/CYCC in complex with BI-1347 | | 分子名称: | 2-[4-(4-isoquinolin-4-ylphenyl)pyrazol-1-yl]-~{N},~{N}-dimethyl-ethanamide, Cyclin-C, Cyclin-dependent kinase 8 | | 著者 | Boettcher, J. | | 登録日 | 2019-02-25 | | 公開日 | 2020-03-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Selective and Potent CDK8/19 Inhibitors Enhance NK-Cell Activity and Promote Tumor Surveillance.
Mol.Cancer Ther., 19, 2020
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6XV7
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 2 | | 分子名称: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-~{N},3-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-amine | | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | | 登録日 | 2020-01-21 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.668 Å) | | 主引用文献 | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6XUZ
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 4 | | 分子名称: | 6-[1-[(2~{S})-1-methoxypropan-2-yl]-6-[(3~{S})-3-methylmorpholin-4-yl]imidazo[4,5-c]pyridin-2-yl]-3-methyl-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine, Bromodomain-containing protein 4 | | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | | 登録日 | 2020-01-21 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.07 Å) | | 主引用文献 | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6XV3
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 3 | | 分子名称: | 3-methyl-6-[6-[(3~{S})-3-methylmorpholin-4-yl]-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]-~{N}-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine, Bromodomain-containing protein 4 | | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | | 登録日 | 2020-01-21 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.47 Å) | | 主引用文献 | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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6XVC
 | | CRYSTAL STRUCTURE OF BRD4-BD1 WITH COMPOUND 1 | | 分子名称: | (4~{R})-4-[(1~{R})-1-[7-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | | 登録日 | 2020-01-21 | | 公開日 | 2020-07-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.098 Å) | | 主引用文献 | PI by NMR: Probing CH-pi Interactions in Protein-Ligand Complexes by NMR Spectroscopy.
Angew.Chem.Int.Ed.Engl., 59, 2020
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