8QE1
| Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 15 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.095 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QDZ
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8QE2
| Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 21 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(2-methylindazol-5-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.109 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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6XVK
| Crystal structure of the KDR (VEGFR2) kinase domain in complex with a type-II inhibitor bearing an acrylamide | Descriptor: | Vascular endothelial growth factor receptor 2, ~{N}-(4,4-dimethyl-2-prop-1-ynyl-3,1-benzoxazin-6-yl)-2-[3-methoxy-5-(7-methoxyquinolin-4-yl)oxy-pyridin-2-yl]ethanamide | Authors: | Schimpl, M, McAuley, K, Hoyt, E.A, Thomas, M, Bodnarchuk, M.S, Lewis, H.J, Barratt, D, Deery, M.J, Ogg, D.J, Bernardes, G.J.L, Ward, R.A, Kettle, J.G, Waring, M.J. | Deposit date: | 2020-01-22 | Release date: | 2020-05-27 | Last modified: | 2020-06-17 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Alkynyl Benzoxazines and Dihydroquinazolines as Cysteine Targeting Covalent Warheads and Their Application in Identification of Selective Irreversible Kinase Inhibitors. J.Am.Chem.Soc., 142, 2020
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7ONS
| PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | Descriptor: | 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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7ONR
| PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) | Descriptor: | 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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6T3C
| Crystal structure of PI3Kgamma in complex with DNA-PK inhibitor AZD7648 | Descriptor: | 7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(oxan-4-yl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | Deposit date: | 2019-10-10 | Release date: | 2020-01-01 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.62 Å) | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
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8QNH
| Crystal structure of the E3 ubiquitin ligase Cbl-b with an allosteric inhibitor (WO2020264398 Ex23) | Descriptor: | 2-{3-[(1s,3R)-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl}-6-{[(3S)-3-methylpiperidin-1-yl]methyl}-4-(trifluoromethyl)-2,3-dihydro-1H-isoindol-1-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-09-26 | Release date: | 2023-11-22 | Last modified: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Discovery of a Novel Benzodiazepine Series of Cbl-b Inhibitors for the Enhancement of Antitumor Immunity. Acs Med.Chem.Lett., 14, 2023
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8QNG
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8QNI
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6T2W
| Crystal structure of the CSF1R kinase domain with a dihydropurinone inhibitor (compound 4) | Descriptor: | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Macrophage colony-stimulating factor 1 receptor, SULFATE ION | Authors: | Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | Deposit date: | 2019-10-09 | Release date: | 2020-01-01 | Last modified: | 2020-04-22 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
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8QTJ
| Crystal structure of Cbl-b in complex with an allosteric inhibitor (compound 30) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1~{R})-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.523 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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8QTH
| Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 8) | Descriptor: | 1-methyl-5-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-(trifluoromethyl)-7H-pyrrolo[2,3-b]pyridin-6-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.198 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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8QTG
| Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 9) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-10 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.419 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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8QTK
| Crystal structure of CBL-b in complex with an allosteric inhibitor (compound 31) | Descriptor: | 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-1-[(1S)-1-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)pyridin-2-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | Authors: | Schimpl, M. | Deposit date: | 2023-10-12 | Release date: | 2024-01-24 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.873 Å) | Cite: | Discovery, Optimization, and Biological Evaluation of Arylpyridones as Cbl-b Inhibitors. J.Med.Chem., 67, 2024
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8QDY
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8QE0
| Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 12 | Descriptor: | 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.12 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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8QE3
| Crystal structure of human MAT2a bound to S-Adenosylmethionine and Compound 31 | Descriptor: | 3-cyclopropyl-6-(2-methylindazol-5-yl)-4-(6-methylpyridin-3-yl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | Authors: | Schimpl, M. | Deposit date: | 2023-08-30 | Release date: | 2024-03-20 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.089 Å) | Cite: | Development of a Series of Pyrrolopyridone MAT2A Inhibitors. J.Med.Chem., 67, 2024
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5L6P
| EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 6) | Descriptor: | 1,4-DIETHYLENE DIOXIDE, Ephrin type-B receptor 3, ~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide | Authors: | Schimpl, M, Overman, R, Kung, A, Chen, Y.-C, Ni, F, Zhu, J, Turner, M, Molina, H, Zhang, C. | Deposit date: | 2016-05-30 | Release date: | 2016-08-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Development of Specific, Irreversible Inhibitors for a Receptor Tyrosine Kinase EphB3. J.Am.Chem.Soc., 138, 2016
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5L6O
| EphB3 kinase domain covalently bound to an irreversible inhibitor (compound 3) | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 1-(4-phenylazanylquinazolin-7-yl)ethanone, Ephrin type-B receptor 3 | Authors: | Schimpl, M, Overman, R, Kung, A, Chen, Y.-C, Ni, F, Zhu, J, Turner, M, Molina, H, Zhang, C. | Deposit date: | 2016-05-30 | Release date: | 2016-08-10 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Development of Specific, Irreversible Inhibitors for a Receptor Tyrosine Kinase EphB3. J.Am.Chem.Soc., 138, 2016
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7ONT
| PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | Descriptor: | 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | Deposit date: | 2021-05-25 | Release date: | 2021-09-15 | Last modified: | 2021-10-27 | Method: | X-RAY DIFFRACTION (1.853 Å) | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs. J.Med.Chem., 64, 2021
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5C1D
| Human OGT in complex with UDP-5S-GlcNAc and substrate peptide (RB2L) | Descriptor: | (2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate, PHOSPHATE ION, Retinoblastoma-like protein 2, ... | Authors: | Schimpl, M, Rafie, K, van Aalten, D.M.F. | Deposit date: | 2015-06-13 | Release date: | 2015-08-05 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | The active site of O-GlcNAc transferase imposes constraints on substrate sequence. Nat.Struct.Mol.Biol., 22, 2015
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8OOG
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4AY1
| Human YKL-39 is a pseudo-chitinase with retained chitooligosaccharide binding properties | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHITINASE-3-LIKE PROTEIN 2 | Authors: | Schimpl, M, Rush, C.L, Betou, M, Eggleston, I.M, Penman, G.A, Recklies, A.D, van Aalten, D.M.F. | Deposit date: | 2012-06-17 | Release date: | 2012-08-08 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Human Ykl-39 is a Pseudo-Chitinase with Retained Chitooligosaccharide-Binding Properties. Biochem.J., 446, 2012
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4CDR
| Human O-GlcNAc transferase in complex with a bisubstrate inhibitor, Goblin1 | Descriptor: | GOBLIN1, SULFATE ION, UDP-N-ACETYLGLUCOSAMINE--PEPTIDE N-ACETYLGLUCOSAMINYLTRANSFERASE 110 KDA SUBUNIT, ... | Authors: | Schimpl, M, Gundogdu, M, van Aalten, D.M.F. | Deposit date: | 2013-11-05 | Release date: | 2013-12-04 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3.15 Å) | Cite: | Bisubstrate Udp-Peptide Conjugates as Human O-Glcnac Transferase Inhibitors. Biochem.J., 457, 2014
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