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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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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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: | 2021-06-09 | 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: | 2021-06-09 | 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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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: | 2021-06-09 | 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: | 2021-06-09 | 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: | 2021-06-09 | 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: | 2021-06-09 | 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: | 2021-06-09 | 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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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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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: | 2024-03-27 | 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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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: | 2021-09-29 | 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: | 2021-09-29 | 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: | 2021-09-29 | 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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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: | 2021-09-29 | 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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8OWG
| Crystal structure of D1228V c-MET bound by compound 2 | Descriptor: | 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2023-04-27 | Release date: | 2023-07-05 | Last modified: | 2023-07-26 | Method: | X-RAY DIFFRACTION (2.631 Å) | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem., 66, 2023
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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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8OUU
| Crystal structure of D1228V c-MET bound by compound 29 | Descriptor: | 1,2-ETHANEDIOL, 5-(3-ethynyl-5-fluoranyl-1H-indazol-7-yl)-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, FORMIC ACID, ... | Authors: | Collie, G.W. | Deposit date: | 2023-04-24 | Release date: | 2023-07-05 | Last modified: | 2023-07-26 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem., 66, 2023
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8OV7
| Crystal structure of D1228V c-MET bound by compound 10 | Descriptor: | 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-[3-(1H-imidazol-5-yl)phenyl]ethyl]pyrimidine-2,4-dione, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2023-04-25 | Release date: | 2023-07-05 | Last modified: | 2023-07-26 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor. J.Med.Chem., 66, 2023
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8OW3
| Crystal structure of wild-type c-MET bound by compound 2 | Descriptor: | 5-[3,5-bis(fluoranyl)phenyl]-1-[(1S)-1-phenylethyl]pyrimidine-2,4-dione, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2023-04-26 | Release date: | 2023-07-05 | Last modified: | 2023-07-26 | Method: | X-RAY DIFFRACTION (2.27 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: | 2023-07-26 | 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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7B42
| Crystal structure of c-MET bound by compound 8 | Descriptor: | 3-[(3-fluorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2020-12-02 | Release date: | 2020-12-09 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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7B3Q
| Crystal structure of c-MET bound by compound 1 | Descriptor: | 1-(phenylmethyl)-5~{H}-pyrrolo[3,2-c]pyridin-4-one, Hepatocyte growth factor receptor, SULFATE ION | Authors: | Collie, G.W. | Deposit date: | 2020-12-01 | Release date: | 2020-12-09 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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7B40
| Crystal structure of c-MET bound by compound 6 | Descriptor: | 3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine, Hepatocyte growth factor receptor | Authors: | Collie, G.W. | Deposit date: | 2020-12-01 | Release date: | 2020-12-09 | Last modified: | 2021-02-03 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Structural Basis for Targeting the Folded P-Loop Conformation of c-MET. Acs Med.Chem.Lett., 12, 2021
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