6MJW
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![BU of 6mjw by Molmil](/molmil-images/mine/6mjw) | human cGAS catalytic domain bound with the inhibitor G150 | 分子名称: | 1-[9-(6-aminopyridin-3-yl)-6,7-dichloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION | 著者 | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | 登録日 | 2018-09-23 | 公開日 | 2019-05-29 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.405 Å) | 主引用文献 | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression. Nat Commun, 10, 2019
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6MJX
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![BU of 6mjx by Molmil](/molmil-images/mine/6mjx) | human cGAS catalytic domain bound with cGAMP | 分子名称: | Cyclic GMP-AMP synthase, ZINC ION, cGAMP | 著者 | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | 登録日 | 2018-09-23 | 公開日 | 2019-05-29 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression. Nat Commun, 10, 2019
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6MJU
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![BU of 6mju by Molmil](/molmil-images/mine/6mju) | human cGAS catalytic domain bound with the inhibitor G108 | 分子名称: | 1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one, Cyclic GMP-AMP synthase, ZINC ION | 著者 | Lama, L, Adura, C, Xie, W, Tomita, D, Kamei, T, Kuryavyi, V, Gogakos, T, Steinberg, J.I, Miller, M, Ramos-Espiritu, L, Asano, Y, Hashizume, S, Aida, J, Imaeda, T, Okamoto, R, Jennings, A.J, Michinom, M, Kuroita, T, Stamford, A, Gao, P, Meinke, P, Glickman, J.F, Patel, D.J, Tuschl, T. | 登録日 | 2018-09-22 | 公開日 | 2019-05-29 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | 主引用文献 | Development of human cGAS-specific small-molecule inhibitors for repression of dsDNA-triggered interferon expression. Nat Commun, 10, 2019
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6O47
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![BU of 6o47 by Molmil](/molmil-images/mine/6o47) | human cGAS core domain (K427E/K428E) bound with RU-521 | 分子名称: | (3~{S})-3-[1-[4,5-bis(chloranyl)-1~{H}-benzimidazol-2-yl]-3-methyl-5-oxidanyl-pyrazol-4-yl]-3~{H}-2-benzofuran-1-one, 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one, CITRIC ACID, ... | 著者 | Xie, W, Lama, L, Adura, C, Glickman, J.F, Tuschl, T, Patel, D.J. | 登録日 | 2019-02-28 | 公開日 | 2019-05-29 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.196 Å) | 主引用文献 | Human cGAS catalytic domain has an additional DNA-binding interface that enhances enzymatic activity and liquid-phase condensation. Proc.Natl.Acad.Sci.USA, 116, 2019
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7SHP
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![BU of 7shp by Molmil](/molmil-images/mine/7shp) | Crystal structure of hSTING in complex with c[2',3'-(ribo-2'-G, xylo-3'-A)-MP](RJ244) | 分子名称: | (2S,5R,7R,8R,10S,12aR,14R,15R,15aR,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | 著者 | Xie, W, Lama, L, Yang, X.J, Kuryavyi, V, Nudelman, I, Glickman, J.F, Jones, R.A, Tuschl, T, Patel, D.J. | 登録日 | 2021-10-11 | 公開日 | 2022-10-19 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Arabinose- and xylose-modified analogs of 2',3'-cGAMP act as STING agonists. Cell Chem Biol, 2023
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7SHO
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![BU of 7sho by Molmil](/molmil-images/mine/7sho) | Crystal structure of hSTING in complex with c[2',3'-(ara-2'-G, ribo-3'-A)-MP] (RJ242) | 分子名称: | (2R,5R,7R,8S,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxyoctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione, Stimulator of interferon genes protein | 著者 | Xie, W, Lama, L, Yang, X.J, Kuryavyi, V, Nudelman, I, Glickman, J.F, Jones, R.A, Tuschl, T, Patel, D.J. | 登録日 | 2021-10-10 | 公開日 | 2022-10-12 | 最終更新日 | 2023-10-18 | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | 主引用文献 | Arabinose- and xylose-modified analogs of 2',3'-cGAMP act as STING agonists. Cell Chem Biol, 2023
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5XZE
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![BU of 5xze by Molmil](/molmil-images/mine/5xze) | Mouse cGAS bound to the inhibitor RU332 | 分子名称: | (3R)-3-[1-(3H-1lambda~4~,3-benzothiazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*G)-3'), ... | 著者 | Vincent, J, Adura, C, Gao, P, Luz, A, Lama, L, Asano, Y, Okamoto, R, Imaeda, T, Aida, J, Rothamel, K, Gogakos, T, Steinberg, J, Reasoner, S, Aso, K, Tuschl, T, Patel, D.J, Glickman, J.F, Ascano, M. | 登録日 | 2017-07-12 | 公開日 | 2017-10-11 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.177 Å) | 主引用文献 | Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice. Nat Commun, 8, 2017
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5XZG
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![BU of 5xzg by Molmil](/molmil-images/mine/5xzg) | Mouse cGAS bound to the inhibitor RU521 | 分子名称: | 2-(4,5-dichloro-1H-benzimidazol-2-yl)-5-methyl-4-[(1R)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]-1,2-dihydro-3H-pyrazol-3-one, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*G)-3'), ... | 著者 | Vincent, J, Adura, C, Gao, P, Luz, A, Lama, L, Asano, Y, Okamoto, R, Imaeda, T, Aida, J, Rothamel, K, Gogakos, T, Steinberg, J, Reasoner, S, Aso, K, Tuschl, T, Patel, D.J, Glickman, J.F, Ascano, M. | 登録日 | 2017-07-12 | 公開日 | 2017-10-11 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.828 Å) | 主引用文献 | Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice. Nat Commun, 8, 2017
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5XZB
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![BU of 5xzb by Molmil](/molmil-images/mine/5xzb) | Mouse cGAS bound to the inhibitor RU365 | 分子名称: | (3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one, Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*G)-3'), ... | 著者 | Vincent, J, Adura, C, Gao, P, Luz, A, Lama, L, Asano, Y, Okamoto, R, Imaeda, T, Aida, J, Rothamel, K, Gogakos, T, Steinberg, J, Reasoner, S, Aso, K, Tuschl, T, Patel, D.J, Glickman, J.F, Ascano, M. | 登録日 | 2017-07-12 | 公開日 | 2017-08-09 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.13 Å) | 主引用文献 | Small molecule inhibition of cGAS reduces interferon expression in primary macrophages from autoimmune mice. Nat Commun, 8, 2017
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6EDC
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![BU of 6edc by Molmil](/molmil-images/mine/6edc) | hcGAS-16bp dsDNA complex | 分子名称: | Cyclic GMP-AMP synthase, DNA (5'-D(*AP*AP*AP*TP*TP*GP*CP*CP*GP*AP*AP*GP*AP*CP*GP*AP*A)-3'), DNA (5'-D(*TP*TP*CP*GP*TP*CP*TP*TP*CP*GP*GP*CP*AP*AP*T)-3'), ... | 著者 | Xie, W, Lama, L, Adura, C, Glickman, J.F, Tuschl, T, Patel, D.J. | 登録日 | 2018-08-09 | 公開日 | 2019-05-29 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.712 Å) | 主引用文献 | Human cGAS catalytic domain has an additional DNA-binding interface that enhances enzymatic activity and liquid-phase condensation. Proc.Natl.Acad.Sci.USA, 116, 2019
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6EDB
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![BU of 6edb by Molmil](/molmil-images/mine/6edb) | Crystal structure of SRY.hcGAS-21bp dsDNA complex | 分子名称: | DNA (5'-D(*CP*GP*AP*TP*CP*CP*GP*GP*GP*AP*TP*CP*TP*AP*AP*AP*CP*AP*AP*TP*G)-3'), DNA (5'-D(*GP*CP*AP*TP*TP*GP*TP*TP*TP*AP*GP*AP*TP*CP*CP*CP*GP*GP*AP*TP*C)-3'), Sex-determining region Y protein,Cyclic GMP-AMP synthase, ... | 著者 | Xie, W, Lama, L, Adura, C, Glickman, J.F, Tuschl, T, Patel, D.J. | 登録日 | 2018-08-09 | 公開日 | 2019-05-29 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (3.209 Å) | 主引用文献 | Human cGAS catalytic domain has an additional DNA-binding interface that enhances enzymatic activity and liquid-phase condensation. Proc.Natl.Acad.Sci.USA, 116, 2019
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6GSM
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![BU of 6gsm by Molmil](/molmil-images/mine/6gsm) | Structure of a partial yeast 48S preinitiation complex in open conformation. | 分子名称: | 18S ribosomal RNA, 40S ribosomal protein S0, 40S ribosomal protein S1, ... | 著者 | Llacer, J.L, Hussain, T, Gordiyenko, Y, Ramakrishnan, V. | 登録日 | 2018-06-14 | 公開日 | 2019-07-31 | 最終更新日 | 2024-07-10 | 実験手法 | ELECTRON MICROSCOPY (5.15 Å) | 主引用文献 | Large-scale movement of eIF3 domains during translation initiation modulate start codon selection. Nucleic Acids Res., 2021
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6GSN
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7PCD
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![BU of 7pcd by Molmil](/molmil-images/mine/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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5MW6
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5MWD
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![BU of 5mwd by Molmil](/molmil-images/mine/5mwd) | Crystal structure of the BCL6 BTB-domain with compound 2 | 分子名称: | 5-[[5-chloranyl-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]-1,3-dihydroindol-2-one, B-cell lymphoma 6 protein | 著者 | Bader, G, Flotzinger, G, Weiss-Puxbaum, A, Zoephel, A. | 登録日 | 2017-01-18 | 公開日 | 2017-10-04 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | 主引用文献 | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6. Cell Rep, 20, 2017
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5MW2
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![BU of 5mw2 by Molmil](/molmil-images/mine/5mw2) | CRYSTAL STRUCTURE OF BCL-6 BTB-domain with BI-3802 | 分子名称: | 2-[6-[[5-chloranyl-2-[(3~{S},5~{R})-3,5-dimethylpiperidin-1-yl]pyrimidin-4-yl]amino]-1-methyl-2-oxidanylidene-quinolin-3-yl]oxy-~{N}-methyl-ethanamide, B-cell lymphoma 6 protein | 著者 | Bader, G, Flotzinger, G, Weiss-Puxbaum, A, Zoephel, A. | 登録日 | 2017-01-18 | 公開日 | 2017-10-04 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.35 Å) | 主引用文献 | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6. Cell Rep, 20, 2017
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7AVI
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![BU of 7avi by Molmil](/molmil-images/mine/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
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![BU of 7avt by Molmil](/molmil-images/mine/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
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![BU of 7avs by Molmil](/molmil-images/mine/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
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![BU of 7avu by Molmil](/molmil-images/mine/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
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![BU of 7avl by Molmil](/molmil-images/mine/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
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![BU of 6gj6 by Molmil](/molmil-images/mine/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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