8CTB
 
 | | Human PRMT5:MEP50 structure with Fragment 3 and MTA Bound | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, 7-chloro-1-methyl-1H-benzimidazol-2-amine, Methylosome protein 50, ... | | Authors: | Gunn, R.J, Lawson, J.D, Smith, C.R. | | Deposit date: | 2022-05-13 | | Release date: | 2022-10-05 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | 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). | | Descriptor: | (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, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-05 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | 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). | | Descriptor: | (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, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | 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). | | Descriptor: | (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, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-05 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.58 Å) | | Cite: | 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). | | Descriptor: | (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, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-06 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.61 Å) | | Cite: | 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). | | Descriptor: | (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, ... | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-12-05 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.35 Å) | | Cite: | Discovery of Pyridopyrimidinones that Selectively Inhibit the H1047R PI3K alpha Mutant Protein.
J.Med.Chem., 67, 2024
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7S0U
 | | PRMT5/MEP50 crystal structure with MTA and phthalazinone fragment bound | | Descriptor: | 1,2-ETHANEDIOL, 4-(aminomethyl)phthalazin-1(2H)-one, 5'-DEOXY-5'-METHYLTHIOADENOSINE, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | | Deposit date: | 2021-08-31 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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7S1Q
 | | PRMT5/MEP50 crystal structure with MTA and a phthalazinone inhibitor bound (Compound 9) | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | | Deposit date: | 2021-09-02 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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7SER
 | | PRMT5/MEP50 with compound 30 bound | | Descriptor: | (2M)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}-1-benzothiophene-3-carbonitrile, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | | Deposit date: | 2021-10-01 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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7S1R
 | | PRMT5/MEP50 crystal structure with MTA and a phthalazinone inhibitor bound (compound (M)-31) | | Descriptor: | 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, Protein arginine N-methyltransferase 5, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | | Deposit date: | 2021-09-02 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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7SES
 | | PRMT5/MEP50 with compound 29 bound | | Descriptor: | (2P)-2-{4-[4-(aminomethyl)-1-oxo-1,2-dihydrophthalazin-6-yl]-1-methyl-1H-pyrazol-5-yl}naphthalene-1-carbonitrile, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Smith, C.R, Kulyk, S, Marx, M.A. | | Deposit date: | 2021-10-01 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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7S1S
 | | PRMT5/MEP50 crystal structure with MTA and MRTX-1719 bound | | Descriptor: | (7-{(5M)-5-[3-chloro-6-cyano-5-(cyclopropyloxy)-2-fluorophenyl]-1-methyl-1H-pyrazol-4-yl}-4-oxo-3,4-dihydrophthalazin-1-yl)methanaminium, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein 50, ... | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | | Deposit date: | 2021-09-02 | | Release date: | 2022-01-26 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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7S1P
 | | PRMT5/MEP50 crystal structure with sinefungin bound | | Descriptor: | Methylosome protein 50, Protein arginine N-methyltransferase 5, SINEFUNGIN | | Authors: | Gunn, R.J, Thomas, N.C, Lawson, J.D, Ivetac, A, Kulyk, S, Smith, C.R, Marx, M.A. | | Deposit date: | 2021-09-02 | | Release date: | 2022-03-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Fragment-Based Discovery of MRTX1719, a Synthetic Lethal Inhibitor of the PRMT5•MTA Complex for the Treatment of MTAP -Deleted Cancers.
J.Med.Chem., 65, 2022
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8T5G
 | | SOS2 co-crystal structure with fragment bound (compound 12) | | Descriptor: | DIMETHYL SULFOXIDE, SULFATE ION, Son of sevenless homolog 2, ... | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-13 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | 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) | | Descriptor: | 1,2-ETHANEDIOL, 4-[(1R,2S)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol, SULFATE ION, ... | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-14 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | 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) | | Descriptor: | 4-(aminomethyl)benzene-1-sulfonamide, SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D, Ivetac, A, Ulaganathan, T, Coulombe, R, Fethiere, J. | | Deposit date: | 2023-06-14 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.12 Å) | | Cite: | Discovery of Five SOS2 Fragment Hits with Binding Modes Determined by SOS2 X-Ray Cocrystallography.
J.Med.Chem., 67, 2024
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8UF2
 | | Apo SOS2 crystal structure in P1 space group | | Descriptor: | SULFATE ION, Son of sevenless homolog 2 | | Authors: | Gunn, R.J, Lawson, J.D. | | Deposit date: | 2023-10-03 | | Release date: | 2024-01-10 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | 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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8UC9
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6BXD
 | | Crystal structure of Variable Lymphocyte Receptor 2 (VLR2) | | Descriptor: | 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, SULFATE ION, Variable Lymphocyte Receptor 2 | | Authors: | Gunn, R.J, Wilson, I.A, Cooper, M.D, Herrin, B.R. | | Deposit date: | 2017-12-18 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.103 Å) | | Cite: | 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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6BXA
 | | Crystal structure of N-terminal fragment of Zebrafish Toll-Like Receptor 5 (TLR5) with Lamprey Variable Lymphocyte Receptor 2 (VLR2) bound | | Descriptor: | 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, ... | | Authors: | Gunn, R.J, Wilson, I.A, Cooper, M.D, Herrin, B.R. | | Deposit date: | 2017-12-18 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.298 Å) | | Cite: | 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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6BXC
 | | Crystal structure of N-terminal fragment of Zebrafish Toll-Like Receptor 5 (TLR5) with Lamprey Variable Lymphocyte Receptor 9 (VLR9) bound | | Descriptor: | 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, ... | | Authors: | Gunn, R.J, Wilson, I.A, Cooper, M.D, Herrin, B.R. | | Deposit date: | 2017-12-18 | | Release date: | 2018-05-09 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | 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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7RT1
 | | Crystal Structure of KRAS G12D with compound 15 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound | | Descriptor: | 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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7RT5
 | | Crystal structure of KRAS G12D with compound 36 (4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine) bound | | Descriptor: | 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine, GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, ... | | Authors: | Gunn, R.J, Thomas, N.C, Xiaolun, W, Lawson, J.D, Marx, M.A. | | Deposit date: | 2021-08-12 | | Release date: | 2021-12-22 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
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