6NO8
| |
7SIY
| cCBL TKB domain in complex with pZAP70 peptide | Descriptor: | E3 ubiquitin-protein ligase CBL, MAGNESIUM ION, Peptide from Tyrosine-protein kinase ZAP-70 | Authors: | Murray, J.M, Yu, C. | Deposit date: | 2021-10-15 | Release date: | 2022-11-09 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | cCBL TKB domain in complex with pZAP70 peptide To Be Published
|
|
8ERN
| Cyclin-free CDK2 in complex with Cpd21 | Descriptor: | Cyclin-dependent kinase 2, GLYCEROL, N,3-dimethyl-4-({7-[(2S)-2-methylpyrrolidine-1-carbonyl]quinazolin-2-yl}amino)benzene-1-sulfonamide | Authors: | Murray, J.M, Oh, A. | Deposit date: | 2022-10-12 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Cyclin-free CDK2 in complex with Cpd21 To Be Published
|
|
8ERD
| Cyclin-free CDK2 in complex with Cpd17 | Descriptor: | (2-{[1-(methanesulfonyl)piperidin-4-yl]amino}quinazolin-7-yl)[(2S)-2-methylpyrrolidin-1-yl]methanone, Cyclin-dependent kinase 2 | Authors: | Murray, J.M, Oh, A. | Deposit date: | 2022-10-11 | Release date: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Cyclin-free CDK2 in complex with Cpd17 To Be Published
|
|
5VRG
| |
5VZS
| BRD4-BD1 in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide) | Descriptor: | 1,2-ETHANEDIOL, 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, Bromodomain-containing protein 4 | Authors: | Murray, J.M. | Deposit date: | 2017-05-29 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.707 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of CBP/P300 To be published
|
|
5VRH
| Apolipoprotein N-acyltransferase C387S active site mutant | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, Apolipoprotein N-acyltransferase, ... | Authors: | Murray, J.M, Noland, C.L. | Deposit date: | 2017-05-10 | Release date: | 2017-07-12 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.137 Å) | Cite: | Structural insights into lipoprotein N-acylation by Escherichia coli apolipoprotein N-acyltransferase. Proc. Natl. Acad. Sci. U.S.A., 114, 2017
|
|
5WHC
| USP7 in complex with Cpd2 (4-(3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl)phenol) | Descriptor: | 4-[3-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-5-yl]phenol, GLYCEROL, Ubiquitin carboxyl-terminal hydrolase 7 | Authors: | Murray, J.M, Rouge, L. | Deposit date: | 2017-07-16 | Release date: | 2017-12-13 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.548 Å) | Cite: | Discovery of Small-Molecule Inhibitors of Ubiquitin Specific Protease 7 (USP7) Using Integrated NMR and in Silico Techniques. J. Med. Chem., 60, 2017
|
|
9BJU
| Crystal structure of the complex between VHL, ElonginB, ElonginC, and compound 5 | Descriptor: | 1,2-ETHANEDIOL, 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, ACETATE ION, ... | Authors: | Murray, J.M, Wu, H, Fuhrmann, J, Fairbrother, W.J, DiPasquale, A. | Deposit date: | 2024-04-25 | Release date: | 2024-05-29 | Method: | X-RAY DIFFRACTION (2.47 Å) | Cite: | Potency-enhanced peptidomimetic VHL ligands with improved oral bioavailability To Be Published
|
|
9BOL
| Crystal structure of the complex between VHL, ElonginB, ElonginC, and compound 5 | Descriptor: | (4R)-1-[(2S)-2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Murray, J.M, Wu, H, Fuhrmann, J, Fairbrother, W.J, DiPasquale, A. | Deposit date: | 2024-05-03 | Release date: | 2024-05-29 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Potency-enhanced peptidomimetic VHL ligands with improved oral bioavailability To Be Published
|
|
1DYU
| The active site base controls cofactor reactivity in Escherichia coli amine oxidase: X-ray crystallographic studies with mutational variants. | Descriptor: | CALCIUM ION, COPPER (II) ION, COPPER AMINE OXIDASE | Authors: | Murray, J.M, Wilmot, C.M, Saysell, C.G, Jaeger, J, Knowles, P.F, Phillips, S.E.V, McPherson, M.J. | Deposit date: | 2000-02-08 | Release date: | 2000-02-29 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | The Active Site Base Controls Cofactor Reactivity in Escherichia Coli Amine Oxidase : X-Ray Crystallographicstudies with Mutational Variants Biochemistry, 38, 1999
|
|
6NO9
| PIM1 in complex with Cpd16 (5-amino-N-(5-((4R,5R)-4-amino-5-fluoroazepan-1-yl)-1-methyl-1H-pyrazol-4-yl)-2-(2,6-difluorophenyl)thiazole-4-carboxamide) | Descriptor: | 5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide, GLYCEROL, PHOSPHATE ION, ... | Authors: | Murray, J.M, Noland, C. | Deposit date: | 2019-01-15 | Release date: | 2019-02-27 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.712 Å) | Cite: | Optimization of Pan-Pim Kinase Activity and Oral Bioavailability Leading to Diaminopyrazole (GDC-0339) for the Treatment of Multiple Myeloma. J. Med. Chem., 62, 2019
|
|
3NZU
| |
3NZS
| |
8ETR
| CryoEM Structure of NLRP3 NACHT domain in complex with G2394 | Descriptor: | (6S,8R)-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoyl]-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Murray, J.M, Johnson, M.C. | Deposit date: | 2022-10-17 | Release date: | 2022-11-02 | Last modified: | 2022-11-23 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Overcoming Preclinical Safety Obstacles to Discover ( S )- N -((1,2,3,5,6,7-Hexahydro- s -indacen-4-yl)carbamoyl)-6-(methylamino)-6,7-dihydro-5 H -pyrazolo[5,1- b ][1,3]oxazine-3-sulfonamide (GDC-2394): A Potent and Selective NLRP3 Inhibitor. J.Med.Chem., 65, 2022
|
|
3R7Q
| Structure-based design of thienobenzoxepin inhibitors of PI3- kinase | Descriptor: | N-(2-chlorophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Murray, J.M, Wiesmann, C. | Deposit date: | 2011-03-22 | Release date: | 2011-08-03 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structure-based design of thienobenzoxepin inhibitors of PI3-kinase. Bioorg.Med.Chem.Lett., 21, 2011
|
|
3R7R
| Structure-based design of thienobenzoxepin inhibitors of PI3-Kinase | Descriptor: | 8-(acetylamino)-N-(2-chlorophenyl)-N-methyl-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide, Phosphatidylinositol-4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Murray, J.M, Wiesmann, C. | Deposit date: | 2011-03-22 | Release date: | 2011-08-03 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structure-based design of thienobenzoxepin inhibitors of PI3-kinase. Bioorg.Med.Chem.Lett., 21, 2011
|
|
7KHL
| BRD4-BD1 Compound6 (methyl 4-(3,5-difluoropyridin-2-yl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxylate) | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, methyl 7-(3,5-difluoropyridin-2-yl)-2-methyl-10-[(methylsulfonyl)methyl]-3-oxo-3,4,6,7-tetrahydro-2H-2,4,7-triazadibenzo[cd,f]azulene-9-carboxylate | Authors: | Murray, J.M. | Deposit date: | 2020-10-21 | Release date: | 2021-02-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.286 Å) | Cite: | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy. J.Med.Chem., 64, 2021
|
|
7KHH
| Ternary complex of VHL/BRD4-BD1/Compound9 (4-(3,5-difluoropyridin-2-yl)-N-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-10-methyl-7-((methylsulfonyl)methyl)-11-oxo-3,4,10,11-tetrahydro-1H-1,4,10-triazadibenzo[cd,f]azulene-6-carboxamide) | Descriptor: | Bromodomain-containing protein 4, Elongin-B, Elongin-C, ... | Authors: | Murray, J.M. | Deposit date: | 2020-10-21 | Release date: | 2021-02-24 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.281 Å) | Cite: | Antibody-Mediated Delivery of Chimeric BRD4 Degraders. Part 2: Improvement of In Vitro Antiproliferation Activity and In Vivo Antitumor Efficacy. J.Med.Chem., 64, 2021
|
|
5W0Q
| CREBBP Bromodomain in complex with Cpd17 (N,2,7-trimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazine-4-carboxamide) | Descriptor: | (2R)-N,2,7-trimethyl-2,3-dihydro-4H-1,4-benzoxazine-4-carboxamide, CREB-binding protein, SULFATE ION | Authors: | Murray, J.M. | Deposit date: | 2017-05-31 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
|
|
5W0F
| CREBBP Bromodomain in complex with Cpd3 ((S)-1-(3-(6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | Descriptor: | 1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | Authors: | Murray, J.M. | Deposit date: | 2017-05-30 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
|
|
5W0L
| CREBBP Bromodomain in complex with Cpd10 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein | Authors: | Murray, J.M. | Deposit date: | 2017-05-31 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.549 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
|
|
5W0E
| CREBBP bromodomain in complex with Cpd19 (3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide) | Descriptor: | 3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide, CREB-binding protein | Authors: | Murray, J.M. | Deposit date: | 2017-05-30 | Release date: | 2018-02-21 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.41 Å) | Cite: | A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors. J. Med. Chem., 60, 2017
|
|
5W0I
| CREBBP Bromodomain in complex with Cpd8 (1-(3-(7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl)-1-(tetrahydrofuran-3-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)ethan-1-one) | Descriptor: | 1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one, CREB-binding protein, DIMETHYL SULFOXIDE, ... | Authors: | Murray, J.M. | Deposit date: | 2017-05-30 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP). J. Med. Chem., 60, 2017
|
|
1QAL
| THE ACTIVE SITE BASE CONTROLS COFACTOR REACTIVITY IN ESCHERICHIA COLI AMINE OXIDASE : X-RAY CRYSTALLOGRAPHIC STUDIES WITH MUTATIONAL VARIANTS | Descriptor: | CALCIUM ION, COPPER (II) ION, COPPER AMINE OXIDASE | Authors: | Murray, J.M, Wilmot, C.M, Saysell, C.G, Jaeger, J, Knowles, P.F, Phillips, S.E, McPherson, M.J. | Deposit date: | 1999-03-19 | Release date: | 1999-08-24 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The active site base controls cofactor reactivity in Escherichia coli amine oxidase: x-ray crystallographic studies with mutational variants. Biochemistry, 38, 1999
|
|