4D7G
 
 | | Human FXIa in complex with small molecule inhibitors. | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, COAGULATION FACTOR XIA, GLYCEROL, ... | | Authors: | Sandmark, J, Oster, L, Jacso, T, Ullah, V, Redzick, A, Borjesson, U, Olsson, T, Norberg, M, Akerud, T. | | Deposit date: | 2014-11-24 | | Release date: | 2016-01-20 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd).
To be Published
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7BHW
 | | Crystal structure of MAT2a bound to allosteric inhibitor (compound 29) | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHR
 | | Crystal structure of MAT2a with triazinone fragment 1 bound in the allosteric site | | Descriptor: | 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHV
 | | Crystal structure of MAT2a bound to allosteric inhibitor and in vivo tool compound 28 | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHT
 | | Crystal structure of MAT2a with quinazolinone fragment 5 bound in the allosteric site | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.052 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHX
 | | Crystal structure of MAT2a bound to allosteric inhibitor (compound 31) | | Descriptor: | 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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4D76
 | | Human FXIa in complex with small molecule inhibitors. | | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(2S)-1-({5-[(diaminomethylidene)amino]pentyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide, ... | | Authors: | Sandmark, J, Oster, L, Jacso, T, Ullah, V, Redzick, A, Borjesson, U, Olsson, T, Norberg, M, Akerud, T. | | Deposit date: | 2014-11-20 | | Release date: | 2016-01-20 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd).
To be Published
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4D7F
 | | Human FXIa in complex with small molecule inhibitors. | | Descriptor: | COAGULATION FACTOR XI, GLYCEROL, N-[(2S)-1-({4-[(diaminomethylidene)amino]butyl}amino)-1-oxo-3-phenylpropan-2-yl]-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide, ... | | Authors: | Sandmark, J, Oster, L, Jacso, T, Ullah, V, Redzick, A, Borjesson, U, Olsson, T, Norberg, M, Akerud, T. | | Deposit date: | 2014-11-24 | | Release date: | 2016-01-20 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | From Mm Fragments to Nm Compounds Using Iloe-NMR to Guide Linking of Compounds in Fragment Based Drug Discovery (Fbdd).
To be Published
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7BHS
 | | Crystal structure of MAT2a with quinazoline fragment 2 bound in the allosteric site | | Descriptor: | 6-chloranyl-2-methoxy-4-phenyl-quinazoline, S-ADENOSYLMETHIONINE, S-adenosylmethionine synthase isoform type-2 | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7BHU
 | | Crystal structure of MAT2a with elaborated fragment 26 bound in the allosteric site | | Descriptor: | 1,2-ETHANEDIOL, 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one, S-ADENOSYLMETHIONINE, ... | | Authors: | Schimpl, M, De Fusco, C, Borjesson, U, Cheung, T, Collie, I, Evans, L, Narasimhan, P, Stubbs, C, Vazquez-Chantada, M, Wagner, D.J, Grondine, M, Tentarelli, S, Underwood, E, Argyrou, A, Bagal, S, Chiarparin, E, Robb, G, Scott, J.S. | | Deposit date: | 2021-01-11 | | Release date: | 2021-04-21 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model.
J.Med.Chem., 64, 2021
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7OIS
 | | mPI3Kd in complex with compound 7 | | Descriptor: | N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION | | Authors: | Petersen, J. | | Deposit date: | 2021-05-12 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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8RPO
 | | BFL1 in complex with a reversible covalent ligand | | Descriptor: | (~{E})-2-cyano-3-(2-dimethylphosphorylphenyl)-~{N}-[[1-[4-(trifluoromethyl)phenyl]cyclopropyl]methyl]prop-2-enamide, Bcl-2-related protein A1 | | Authors: | Hargreaves, D. | | Deposit date: | 2024-01-16 | | Release date: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.791 Å) | | Cite: | Identification and Evaluation of Reversible Covalent Binders to Cys55 of Bfl-1 from a DNA-Encoded Chemical Library Screen.
Acs Med.Chem.Lett., 15, 2024
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9F99
 | | Crystal structure of MUS81-EME1 bound by compound 10. | | Descriptor: | 2-(4-chlorophenyl)-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | Authors: | Collie, G.W. | | Deposit date: | 2024-05-07 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.803 Å) | | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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9F9M
 | | Crystal structure of MUS81-EME1 bound by compound 21. | | Descriptor: | 5-oxidanyl-4-oxidanylidene-1-(4-piperazin-1-ylphenyl)pyridine-3-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | Authors: | Collie, G.W. | | Deposit date: | 2024-05-08 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.469 Å) | | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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9F9K
 | | Crystal structure of MUS81-EME1 bound by compound 15. | | Descriptor: | 5-oxidanyl-6-oxidanylidene-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | Authors: | Collie, G.W. | | Deposit date: | 2024-05-07 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.728 Å) | | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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9F9A
 | | Crystal structure of MUS81-EME1 bound by compound 12. | | Descriptor: | 2-naphthalen-2-yl-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | Authors: | Collie, G.W. | | Deposit date: | 2024-05-07 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.911 Å) | | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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9F9L
 | | Crystal structure of MUS81-EME1 bound by compound 16. | | Descriptor: | 2-[2-[4-(cyanomethyl)phenyl]phenyl]-5-oxidanyl-6-oxidanylidene-1H-pyrimidine-4-carboxylic acid, Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81, ... | | Authors: | Collie, G.W. | | Deposit date: | 2024-05-07 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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9F98
 | | Crystal structure of MUS81-EME1, apo form. | | Descriptor: | Crossover junction endonuclease EME1, Crossover junction endonuclease MUS81 | | Authors: | Collie, G.W. | | Deposit date: | 2024-05-07 | | Release date: | 2024-07-03 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Fragment-Based Discovery of Novel MUS81 Inhibitors.
Acs Med.Chem.Lett., 15, 2024
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7OIL
 | | mPI3Kd in complex with compound 58 | | Descriptor: | 2-[(1S)-1-cyclopropylethyl]-5-[4-methyl-2-[[6-(2-oxidanylidenepyrrolidin-1-yl)pyridin-2-yl]amino]-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7OI4
 | | mPI3Kd in complex with compound 12 | | Descriptor: | N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]phenyl]sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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7OIJ
 | | mPI3Kd in complex with an inhibitor | | Descriptor: | 6-[[5-[2-[(1S)-1-cyclopropylethyl]-7-(methylsulfamoyl)-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]amino]-N-[3-(dimethylamino)propyl]pyridine-2-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform, SODIUM ION, ... | | Authors: | Petersen, J. | | Deposit date: | 2021-05-11 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of AZD8154, a Dual PI3K gamma delta Inhibitor for the Treatment of Asthma.
J.Med.Chem., 64, 2021
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8AN8
 | | Crystal structure of wild-type c-MET bound by compound 7. | | Descriptor: | 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide, Hepatocyte growth factor receptor, SULFATE ION | | Authors: | Collie, G.W. | | Deposit date: | 2022-08-04 | | Release date: | 2022-08-31 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.394 Å) | | Cite: | Discovery of a selective c-MET inhibitor with a novel binding mode.
Bioorg.Med.Chem.Lett., 75, 2022
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8ANS
 | | Crystal structure of D1228V c-MET bound by compound 1. | | Descriptor: | 3-[bis(fluoranyl)methyl]-~{N}-methyl-~{N}-[(1~{R})-8-methyl-5-(3-methyl-1~{H}-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide, GLYCEROL, Hepatocyte growth factor receptor | | Authors: | Collie, G.W. | | Deposit date: | 2022-08-05 | | Release date: | 2022-08-31 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Discovery of a selective c-MET inhibitor with a novel binding mode.
Bioorg.Med.Chem.Lett., 75, 2022
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8OVZ
 | | Crystal structure of D1228V c-MET bound by compound 16 | | Descriptor: | 1-[(1S)-1-[3-(1H-imidazol-4-yl)phenyl]ethyl]-5-(1H-indazol-7-yl)pyrimidine-2,4-dione, Hepatocyte growth factor receptor, IODIDE ION | | Authors: | Collie, G.W. | | Deposit date: | 2023-04-26 | | Release date: | 2023-07-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.206 Å) | | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor.
J.Med.Chem., 66, 2023
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8OUV
 | | Crystal structure of D1228V c-MET bound by compound 15 | | Descriptor: | 5-(1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, CHLORIDE ION, Hepatocyte growth factor receptor | | Authors: | Collie, G.W. | | Deposit date: | 2023-04-24 | | Release date: | 2023-07-05 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.783 Å) | | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor.
J.Med.Chem., 66, 2023
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