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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6SCM
| SOS1 in Complex with Inhibitor BI-3406 | 分子名称: | 1,2-ETHANEDIOL, IMIDAZOLE, Son of sevenless homolog 1, ... | 著者 | Kessler, D, Fischer, G, Ramharter, J. | 登録日 | 2019-07-24 | 公開日 | 2020-08-26 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.866 Å) | 主引用文献 | BI-3406, a Potent and Selective SOS1-KRAS Interaction Inhibitor, Is Effective in KRAS-Driven Cancers through Combined MEK Inhibition. Cancer Discov, 11, 2021
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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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6RJ6
| Crystal structure of PHGDH in complex with BI-4924 | 分子名称: | 2-[4-[(1~{S})-1-[[4,5-bis(chloranyl)-1,6-dimethyl-indol-2-yl]carbonylamino]-2-oxidanyl-ethyl]phenyl]sulfonylethanoic acid, D-3-phosphoglycerate dehydrogenase | 著者 | Bader, G, Wolkerstorfer, B, Zoephel, A. | 登録日 | 2019-04-26 | 公開日 | 2019-08-07 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (1.984 Å) | 主引用文献 | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis. J.Med.Chem., 62, 2019
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6CWA
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3TW5
| Crystal structure of the GP42 transglutaminase from Phytophthora sojae | 分子名称: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, Transglutaminase elicitor | 著者 | Reiss, K, Kirchner, E, Zocher, G, Stehle, T. | 登録日 | 2011-09-21 | 公開日 | 2011-10-12 | 最終更新日 | 2020-10-21 | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | 主引用文献 | Structural and Phylogenetic Analyses of the GP42 Transglutaminase from Phytophthora sojae Reveal an Evolutionary Relationship between Oomycetes and Marine Vibrio Bacteria. J.Biol.Chem., 286, 2011
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7AVI
| Crystal structure of SOS1 in complex with compound 2 | 分子名称: | 3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide, Son of sevenless homolog 1 | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | 登録日 | 2020-11-05 | 公開日 | 2021-03-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.93 Å) | 主引用文献 | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. J.Med.Chem., 64, 2021
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7AVT
| Crystal structure of SOS1 in complex with compound 7 | 分子名称: | IMIDAZOLE, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-(3-aminophenyl)ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | 登録日 | 2020-11-06 | 公開日 | 2021-03-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | 主引用文献 | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. J.Med.Chem., 64, 2021
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7AVS
| Crystal structure of SOS1 in complex with compound 6 | 分子名称: | 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine, IMIDAZOLE, Son of sevenless homolog 1 | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | 登録日 | 2020-11-06 | 公開日 | 2021-03-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.28 Å) | 主引用文献 | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. J.Med.Chem., 64, 2021
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7AVV
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7AVU
| Crystal structure of SOS1 in complex with compound 8 | 分子名称: | IMIDAZOLE, Son of sevenless homolog 1, ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methyl-quinazolin-4-amine | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | 登録日 | 2020-11-06 | 公開日 | 2021-03-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. J.Med.Chem., 64, 2021
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7AVL
| Crystal structure of SOS1 in complex with compound 4 | 分子名称: | 6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine, IMIDAZOLE, Son of sevenless homolog 1 | 著者 | Bader, G, Kessler, D, Wolkerstorfer, B. | 登録日 | 2020-11-05 | 公開日 | 2021-03-24 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.718 Å) | 主引用文献 | One Atom Makes All the Difference: Getting a Foot in the Door between SOS1 and KRAS. J.Med.Chem., 64, 2021
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7ACF
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6GJ6
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 18 | 分子名称: | (3~{S})-3-[2-[(dimethylamino)methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | 著者 | Kessler, D, Mcconnell, D.M, Mantoulidis, A, Phan, J. | 登録日 | 2018-05-16 | 公開日 | 2019-07-31 | 最終更新日 | 2024-05-15 | 実験手法 | X-RAY DIFFRACTION (1.761 Å) | 主引用文献 | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJ8
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH BI 2852 | 分子名称: | (3~{S})-3-[2-[[[1-[(1-methylimidazol-4-yl)methyl]indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-5-oxidanyl-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | 著者 | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | 登録日 | 2018-05-16 | 公開日 | 2019-07-31 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6TJ6
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6TJ7
| T. gondii myosin A trimeric complex | 分子名称: | 1,3-PROPANDIOL, CALCIUM ION, CHLORIDE ION, ... | 著者 | Pazicky, S, Loew, C. | 登録日 | 2019-11-25 | 公開日 | 2020-10-21 | 最終更新日 | 2024-01-24 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structural role of essential light chains in the apicomplexan glideosome. Commun Biol, 3, 2020
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6TJ5
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7U8H
| Discovery of a KRAS G12V Inhibitor in vivo Tool Compound starting from an HSQC-NMR based Fragment Hit | 分子名称: | 1H-benzimidazol-2-ylmethanethiol, 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile, GTPase KRas, ... | 著者 | Phan, J, Fesik, S.W. | 登録日 | 2022-03-08 | 公開日 | 2022-11-09 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.702 Å) | 主引用文献 | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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8AFC
| CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 12 | 分子名称: | 2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Boettcher, J, Kessler, D. | 登録日 | 2022-07-16 | 公開日 | 2022-11-09 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (2.41 Å) | 主引用文献 | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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8AFB
| CRYSTAL STRUCTURE OF KRAS-G12C IN COMPLEX WITH COMPOUND 23 (BI-0474) | 分子名称: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Boettcher, J, Kessler, D. | 登録日 | 2022-07-16 | 公開日 | 2022-11-09 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | 主引用文献 | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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8AFD
| CRYSTAL STRUCTURE OF BIT-BLOCKED KRAS-G12V-S39C IN COMPLEX WITH COMPOUND 20a | 分子名称: | (4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile, 1H-benzimidazol-2-ylmethanethiol, GTPase KRas, ... | 著者 | Boettcher, J, Kessler, D. | 登録日 | 2022-07-16 | 公開日 | 2022-11-09 | 最終更新日 | 2024-01-31 | 実験手法 | X-RAY DIFFRACTION (1.633 Å) | 主引用文献 | Fragment Optimization of Reversible Binding to the Switch II Pocket on KRAS Leads to a Potent, In Vivo Active KRAS G12C Inhibitor. J.Med.Chem., 65, 2022
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6GJ5
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 15 | 分子名称: | (3~{S})-3-[2-[(2~{R})-pyrrolidin-2-yl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | 著者 | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | 登録日 | 2018-05-16 | 公開日 | 2019-07-31 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.499 Å) | 主引用文献 | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GJ7
| CRYSTAL STRUCTURE OF KRAS G12D (GPPCP) IN COMPLEX WITH 22 | 分子名称: | (3~{S})-5-oxidanyl-3-[2-[[[1-(phenylmethyl)indol-6-yl]methylamino]methyl]-1~{H}-indol-3-yl]-2,3-dihydroisoindol-1-one, GTPase KRas, MAGNESIUM ION, ... | 著者 | Kessler, D, Mcconnell, D.M, Mantoulidis, A. | 登録日 | 2018-05-16 | 公開日 | 2019-07-31 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (1.67 Å) | 主引用文献 | Drugging an undruggable pocket on KRAS. Proc.Natl.Acad.Sci.USA, 116, 2019
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6OAL
| Structure of human PARG complexed with JA2120 | 分子名称: | 1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-3,7-dihydro-1H-purine-2,6-dione, Poly(ADP-ribose) glycohydrolase | 著者 | Brosey, C.A, Ahmed, Z, Warden, S, Tainer, J.A. | 登録日 | 2019-03-16 | 公開日 | 2020-03-18 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | 主引用文献 | Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death. Nat Commun, 10, 2019
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