8CTB
 
 | | Human PRMT5:MEP50 structure with Fragment 3 and MTA Bound | | 分子名称: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, 7-chloro-1-methyl-1H-benzimidazol-2-amine, Methylosome protein 50, ... | | 著者 | Gunn, R.J, Lawson, J.D, Smith, C.R. | | 登録日 | 2022-05-13 | | 公開日 | 2022-10-05 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Rsc Med Chem, 13, 2022
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8CSG
 | | Human PRMT5:MEP50 structure with Fragment 1 and MTA Bound | | 分子名称: | 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, 6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine, ... | | 著者 | Gunn, R.J, Lawson, J.D, Smith, C.R. | | 登録日 | 2022-05-12 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.48 Å) | | 主引用文献 | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Rsc Med Chem, 13, 2022
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7UYF
 | | Human PRMT5:MEP50 structure with Fragment 4 and MTA Bound | | 分子名称: | 4-methyl-1,5-naphthyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, ... | | 著者 | Gunn, R.J, Lawson, J.D, Smith, C.R. | | 登録日 | 2022-05-06 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.82 Å) | | 主引用文献 | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Rsc Med Chem, 13, 2022
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7UY1
 | | HUMAN PRMT5:MEP50 COMPLEX WITH MTA and Fragment 5 Bound | | 分子名称: | 1,2-ETHANEDIOL, 3-methyl-1,5-naphthyridin-2-amine, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | | 著者 | Gunn, R.J. | | 登録日 | 2022-05-06 | | 公開日 | 2022-10-05 | | 最終更新日 | 2024-05-22 | | 実験手法 | X-RAY DIFFRACTION (2.66 Å) | | 主引用文献 | Fragment optimization and elaboration strategies - the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits.
Rsc Med Chem, 13, 2022
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8V8I
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket (compound 5). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, CHLORIDE ION, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.2 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8U
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 12). | | 分子名称: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, (3S)-9-[(1R)-1-(2-carboxyanilino)ethyl]-3-cyano-7-methyl-4-oxo-2-(piperidin-1-yl)-3,4-dihydropyrido[1,2-a]pyrimidin-5-ium, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.93 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8V
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 7). | | 分子名称: | (2S)-N~1~-{4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}pyrrolidine-1,2-dicarboxamide, 2-[[(1~{R})-1-(7-methyl-4-oxidanylidene-2-piperidin-1-yl-3~{H}-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-06 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (2.61 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8J
 | | PI3Ka H1047R co-crystal structure with inhibitors in two cryptic pockets (compounds 4 and 5). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, N-{(3S)-3-(2-methylphenyl)-6-[(oxetan-3-yl)amino]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}-1-benzothiophene-3-carboxamide, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.35 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8V8H
 | | PI3Ka H1047R co-crystal structure with inhibitor in cryptic pocket near H1047R (compound 4). | | 分子名称: | (2S)-N~1~-[(4P)-2-tert-butyl-4'-methyl[4,5'-bi-1,3-thiazol]-2'-yl]pyrrolidine-1,2-dicarboxamide, 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid, Phosphatidylinositol 3-kinase regulatory subunit alpha, ... | | 著者 | Gunn, R.J, Lawson, J.D. | | 登録日 | 2023-12-05 | | 公開日 | 2024-03-20 | | 最終更新日 | 2024-04-10 | | 実験手法 | X-RAY DIFFRACTION (3.58 Å) | | 主引用文献 | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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8T5G
 | | SOS2 co-crystal structure with fragment bound (compound 12) | | 分子名称: | DIMETHYL SULFOXIDE, SULFATE ION, Son of sevenless homolog 2, ... | | 著者 | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | 登録日 | 2023-06-13 | | 公開日 | 2024-01-10 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.92 Å) | | 主引用文献 | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8T5R
 | | SOS2 crystal structure with fragment bound (compound 13) | | 分子名称: | 4-(aminomethyl)benzene-1-sulfonamide, SULFATE ION, Son of sevenless homolog 2 | | 著者 | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | 登録日 | 2023-06-14 | | 公開日 | 2024-01-10 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.12 Å) | | 主引用文献 | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8T5M
 | | SOS2 crystal structure with fragment bound (compound 14) | | 分子名称: | 1,2-ETHANEDIOL, 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol, SULFATE ION, ... | | 著者 | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | 登録日 | 2023-06-14 | | 公開日 | 2024-01-10 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.79 Å) | | 主引用文献 | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8UH0
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8UF2
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8UC9
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6BXA
 | | Crystal structure of N-terminal fragment of Zebrafish Toll-Like Receptor 5 (TLR5) with Lamprey Variable Lymphocyte Receptor 2 (VLR2) bound | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Gunn, R.J, Wilson, I.A, Cooper, M.D, Herrin, B.R. | | 登録日 | 2017-12-18 | | 公開日 | 2018-05-09 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.298 Å) | | 主引用文献 | VLR Recognition of TLR5 Expands the Molecular Characterization of Protein Antigen Binding by Non-Ig-based Antibodies.
J. Mol. Biol., 430, 2018
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6BXD
 | | Crystal structure of Variable Lymphocyte Receptor 2 (VLR2) | | 分子名称: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, SULFATE ION, Variable Lymphocyte Receptor 2 | | 著者 | Gunn, R.J, Wilson, I.A, Cooper, M.D, Herrin, B.R. | | 登録日 | 2017-12-18 | | 公開日 | 2018-05-09 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.103 Å) | | 主引用文献 | VLR Recognition of TLR5 Expands the Molecular Characterization of Protein Antigen Binding by Non-Ig-based Antibodies.
J. Mol. Biol., 430, 2018
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6BXE
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6BXC
 | | Crystal structure of N-terminal fragment of Zebrafish Toll-Like Receptor 5 (TLR5) with Lamprey Variable Lymphocyte Receptor 9 (VLR9) bound | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Gunn, R.J, Wilson, I.A, Cooper, M.D, Herrin, B.R. | | 登録日 | 2017-12-18 | | 公開日 | 2018-05-09 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | VLR Recognition of TLR5 Expands the Molecular Characterization of Protein Antigen Binding by Non-Ig-based Antibodies.
J. Mol. Biol., 430, 2018
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7UKS
 | | Crystal structure of SOS1 with phthalazine inhibitor bound (compound 15) | | 分子名称: | 4-methyl-N-{(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-7-(piperazin-1-yl)phthalazin-1-amine, Son of sevenless homolog 1 | | 著者 | Gunn, R.J, Lawson, J.D, Ketcham, J.M, Marx, M.A. | | 登録日 | 2022-04-01 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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7UKR
 | | Crystal Structure of SOS1 with MRTX0902, a Potent and Selective Inhibitor of the SOS1:KRAS Protein-Protein Interaction | | 分子名称: | 2-methyl-3-[(1R)-1-{[4-methyl-7-(morpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino}ethyl]benzonitrile, Son of sevenless homolog 1 | | 著者 | Gunn, R.J, Lawson, J.D, Ketcham, J.M, Marx, M.A. | | 登録日 | 2022-04-01 | | 公開日 | 2022-07-27 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design and Discovery of MRTX0902, a Potent, Selective, Brain-Penetrant, and Orally Bioavailable Inhibitor of the SOS1:KRAS Protein-Protein Interaction.
J.Med.Chem., 65, 2022
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7UOH
 | | PRMT5/MEP50 crystal structure with MTA and an achiral, class 1, non-atropisomeric inhibitor bound | | 分子名称: | (2M)-2-[(4M)-4-{4-(aminomethyl)-1-oxo-8-[(2R)-oxolan-2-yl]-1,2-dihydrophthalazin-6-yl}-1-methyl-1H-pyrazol-5-yl]-1-benzothiophene-3-carbonitrile, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | | 著者 | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | | 登録日 | 2022-04-12 | | 公開日 | 2022-08-17 | | 最終更新日 | 2023-10-18 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Design and evaluation of achiral, non-atropisomeric 4-(aminomethyl)phthalazin-1(2H)-one derivatives as novel PRMT5/MTA inhibitors.
Bioorg.Med.Chem., 71, 2022
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5UEI
 | | Crystal Structure of Variable Lymphocyte Receptor (VLR) O13 (Apo) | | 分子名称: | CHLORIDE ION, GLYCEROL, O13 | | 著者 | Gunn, R.J, Collins, B.C, McKitrick, T.R, Cummings, R.D, Herrin, B.R, Cooper, M.D, Wilson, I.A. | | 登録日 | 2017-01-02 | | 公開日 | 2017-10-18 | | 最終更新日 | 2019-12-11 | | 実験手法 | X-RAY DIFFRACTION (1.702 Å) | | 主引用文献 | Structural Insights into VLR Fine Specificity for Blood Group Carbohydrates.
Structure, 25, 2017
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5UF4
 | | Crystal Structure of Variable Lymphocyte Receptor (VLR) O13 with LNnT bound | | 分子名称: | O13, beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose-(1-4)-alpha-D-glucopyranose | | 著者 | Gunn, R.J, Collins, B.C, McKitrick, T.R, Cummings, R.D, Cooper, M.D, Herrin, B.R, Wilson, I.A. | | 登録日 | 2017-01-03 | | 公開日 | 2017-10-18 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.04 Å) | | 主引用文献 | Structural Insights into VLR Fine Specificity for Blood Group Carbohydrates.
Structure, 25, 2017
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5UF1
 | | Crystal Structure of Variable Lymphocyte Receptor (VLR) O13 in complex with H-trisaccharide | | 分子名称: | CHLORIDE ION, O13, alpha-L-fucopyranose-(1-2)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | | 著者 | Gunn, R.J, Collins, B.C, McKitrick, T.R, Cummings, R.D, Cooper, M.D, Herrin, B.R, Wilson, I.A. | | 登録日 | 2017-01-03 | | 公開日 | 2017-10-18 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (2.03 Å) | | 主引用文献 | Structural Insights into VLR Fine Specificity for Blood Group Carbohydrates.
Structure, 25, 2017
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