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8CSG
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BU of 8csg by Molmil
Human PRMT5:MEP50 structure with Fragment 1 and MTA Bound
Descriptor: 1,2-ETHANEDIOL, 5'-DEOXY-5'-METHYLTHIOADENOSINE, 6-bromo-1H-pyrrolo[3,2-b]pyridin-5-amine, ...
Authors:Gunn, R.J, Lawson, J.D, Smith, C.R.
Deposit date:2022-05-12
Release date:2022-10-05
Last modified:2024-05-22
Method:X-RAY DIFFRACTION (2.48 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
8CTB
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BU of 8ctb by Molmil
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
7SER
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BU of 7ser by Molmil
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
7SES
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BU of 7ses by Molmil
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
7S1P
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BU of 7s1p by Molmil
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
8V8H
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BU of 8v8h by Molmil
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
8V8I
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BU of 8v8i by Molmil
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
8V8V
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BU of 8v8v by Molmil
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
8V8U
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BU of 8v8u by Molmil
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
8V8J
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BU of 8v8j by Molmil
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
5JFR
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BU of 5jfr by Molmil
Potent, Reversible MetAP2 Inhibitors via Fragment Based Drug Discovery
Descriptor: 1,2-ETHANEDIOL, 7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole, DIMETHYL SULFOXIDE, ...
Authors:Dougan, D.R, Lawson, J.D.
Deposit date:2016-04-19
Release date:2016-05-25
Last modified:2016-06-15
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 2.
Bioorg.Med.Chem.Lett., 26, 2016
7RT5
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BU of 7rt5 by Molmil
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
7RT3
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BU of 7rt3 by Molmil
Crystal Structure of KRAS G12D with compound 24 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-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,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-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 (1.56 Å)
Cite:Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
7RT1
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BU of 7rt1 by Molmil
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
7RT2
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BU of 7rt2 by Molmil
Crystal Structure of KRAS G12D with compound 25 (4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound
Descriptor: 1,2-ETHANEDIOL, 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol, GLYCEROL, ...
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 (1.59 Å)
Cite:Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
7RT4
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BU of 7rt4 by Molmil
KRAS G12D in complex with Compound 5B (7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine)
Descriptor: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine, GLYCEROL, GUANOSINE-5'-DIPHOSPHATE, ...
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 (2.1 Å)
Cite:Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
7S0U
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BU of 7s0u by Molmil
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
7S1Q
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BU of 7s1q by Molmil
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
7S1R
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BU of 7s1r by Molmil
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
7S1S
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BU of 7s1s by Molmil
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
5JI6
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BU of 5ji6 by Molmil
Potent, Reversible MetAP2 Inhibitors via FBDD
Descriptor: 4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole, MANGANESE (II) ION, Methionine aminopeptidase 2, ...
Authors:Dougan, D.R, Lawson, J.D.
Deposit date:2016-04-21
Release date:2016-05-25
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Bioorg.Med.Chem.Lett., 26, 2016
7RPZ
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BU of 7rpz by Molmil
KRAS G12D in complex with MRTX-1133
Descriptor: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-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:2021-08-05
Release date:2021-12-22
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Identification of MRTX1133, a Noncovalent, Potent, and Selective KRAS G12D Inhibitor.
J.Med.Chem., 65, 2022
7ZV2
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BU of 7zv2 by Molmil
HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound
Descriptor: 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ...
Authors:Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J.
Deposit date:2022-05-13
Release date:2022-10-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.01 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
7ZVL
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BU of 7zvl by Molmil
HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound
Descriptor: 5'-DEOXY-5'-METHYLTHIOADENOSINE, CHLORIDE ION, GLYCEROL, ...
Authors:Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J.
Deposit date:2022-05-16
Release date:2022-10-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.39 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
7ZUU
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BU of 7zuu by Molmil
HUMAN PRMT5:MEP50 Crystal Structure With MTA and Fragment Bound
Descriptor: 5'-DEOXY-5'-METHYLTHIOADENOSINE, GLYCEROL, Methylosome protein 50, ...
Authors:Ahmad, M.U, Koelmel, W, Arkhipova, V, Lawson, J.D, Smith, C.R, Gunn, R.J.
Deposit date:2022-05-13
Release date:2022-10-19
Last modified:2024-01-31
Method:X-RAY DIFFRACTION (2.09 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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