5TAI
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6HK4
| Crystal structure of GSK-3B in complex with pyrazine inhibitor C22 | Descriptor: | 3-azanyl-6-(4-morpholin-4-ylsulfonylphenyl)-~{N}-pyridin-3-yl-pyrazine-2-carboxamide, DIMETHYL SULFOXIDE, GLY-SER-HIS-GLY-HIS-HIS-HIS-HIS-HIS, ... | Authors: | Piretti, V, Giabbai, B, Demitri, N, Di Martino, R, Tripathi, S.K, Gobbo, D, Decherchi, S, Storici, P, Girotto, S, Cavalli, A. | Deposit date: | 2018-09-05 | Release date: | 2019-07-17 | Last modified: | 2019-08-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations. J Chem Theory Comput, 15, 2019
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5TAD
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5TAC
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5TAE
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5T9I
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5T9Q
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5TVK
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6BBL
| Crystal structure of the a-96Gln MoFe protein variant in the presence of the substrate acetylene | Descriptor: | 3-HYDROXY-3-CARBOXY-ADIPIC ACID, FE (III) ION, FE(8)-S(7) CLUSTER, ... | Authors: | Zadvornyy, O.A, Keable, S.M, Vertemara, J, Eilers, B.J, Karamatullah, D, Rasmussen, A.J, De Gioia, L, Zampella, G, Seefeldt, L.C, Peters, J.W. | Deposit date: | 2017-10-18 | Release date: | 2018-01-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Structural characterization of the nitrogenase molybdenum-iron protein with the substrate acetylene trapped near the active site. J. Inorg. Biochem., 180, 2017
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6B2F
| Phosphotriesterase variant S5 + TS analogue | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, Phosphotriesterase, ZINC ION, ... | Authors: | Miton, C.M, Campbell, E.C, Jackson, C.J, Tokuriki, N. | Deposit date: | 2017-09-20 | Release date: | 2019-01-23 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.775 Å) | Cite: | Phosphotriesterase variant S5 + TS analogue To Be Published
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5N53
| Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with N-(3-chloro-4-methoxyphenyl) acetamide | Descriptor: | D-3-phosphoglycerate dehydrogenase, ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide | Authors: | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | Deposit date: | 2017-02-12 | Release date: | 2017-04-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer. Oncotarget, 9, 2018
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6BDT
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3NRX
| Insights into anti-parallel microtubule crosslinking by PRC1, a conserved non-motor microtubule binding protein | Descriptor: | Protein regulator of cytokinesis 1 | Authors: | Kapoor, T.M, Subramanian, R, Wilson-Kubalek, E.M, Arthur, C.P, Bick, M.J, Campbell, E.A, Darst, S.A, Milligan, R.A. | Deposit date: | 2010-06-30 | Release date: | 2010-08-18 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Insights into Antiparallel Microtubule Crosslinking by PRC1, a Conserved Nonmotor Microtubule Binding Protein. Cell(Cambridge,Mass.), 142, 2010
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6AQ7
| Structure of POM6 FAB fragment complexed with mouse PrPc | Descriptor: | 3,3',3''-phosphanetriyltripropanoic acid, GLYCEROL, Major prion protein, ... | Authors: | Baral, P.K, Swayampakula, M, James, M.N.G. | Deposit date: | 2017-08-18 | Release date: | 2018-04-04 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Structural characterization of POM6 Fab and mouse prion protein complex identifies key regions for prions conformational conversion. FEBS J., 285, 2018
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5NZQ
| Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-(1,3-oxazol-5-yl)aniline. | Descriptor: | 3-(1,3-oxazol-5-yl)aniline, D-3-phosphoglycerate dehydrogenase | Authors: | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | Deposit date: | 2017-05-14 | Release date: | 2017-06-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer. Oncotarget, 9, 2018
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6AZ0
| Mitochondrial ATPase Protease YME1 | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Puchades, C, Rampello, A.J, Shin, M, Giuliano, C, Wiseman, R.L, Glynn, S.E, Lander, G.C. | Deposit date: | 2017-09-09 | Release date: | 2017-11-15 | Last modified: | 2024-03-13 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Structure of the mitochondrial inner membrane AAA+ protease YME1 gives insight into substrate processing. Science, 358, 2017
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3NRY
| Insights into anti-parallel microtubule crosslinking by PRC1, a conserved microtubule binding protein | Descriptor: | Protein regulator of cytokinesis 1 | Authors: | Kapoor, T.M, Subramanian, R, Wilson-Kubalek, E.M, Arthur, C.P, Bick, M.J, Campbell, E.A, Darst, S.A, Milligan, R.A. | Deposit date: | 2010-07-01 | Release date: | 2010-08-25 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insights into Antiparallel Microtubule Crosslinking by PRC1, a Conserved Nonmotor Microtubule Binding Protein. Cell(Cambridge,Mass.), 142, 2010
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3O6A
| F144Y/F258Y Double Mutant of Exo-beta-1,3-glucanase from Candida albicans at 2 A | Descriptor: | Glucan 1,3-beta-glucosidase | Authors: | Nakatani, Y, Cutfield, S.M, Cutfield, J.F. | Deposit date: | 2010-07-28 | Release date: | 2010-09-15 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Carbohydrate binding sites in Candida albicans exo-beta-1,3-glucanase and the role of the Phe-Phe 'clamp' at the active site entrance Febs J., 277, 2010
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7JXH
| HER2 in complex with JBJ-08-178-01 | Descriptor: | (2E)-N-[3-cyano-7-ethoxy-4-({3-methyl-4-[([1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]phenyl}amino)quinolin-6-yl]-4-(dimethylamino)but-2-enamide, Receptor tyrosine-protein kinase erbB-2 | Authors: | Beyett, T.S, Eck, M.J. | Deposit date: | 2020-08-27 | Release date: | 2021-09-08 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.27 Å) | Cite: | A Novel HER2-Selective Kinase Inhibitor Is Effective in HER2 Mutant and Amplified Non-Small Cell Lung Cancer. Cancer Res., 82, 2022
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5NZP
| Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Hydroxybenzisoxazole | Descriptor: | 1,2-benzoxazol-3-ol, D-3-phosphoglycerate dehydrogenase | Authors: | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | Deposit date: | 2017-05-14 | Release date: | 2017-06-14 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer. Oncotarget, 9, 2018
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3OP0
| Crystal structure of Cbl-c (Cbl-3) TKB domain in complex with EGFR pY1069 peptide | Descriptor: | Epidermal growth factor receptor, NICKEL (II) ION, SODIUM ION, ... | Authors: | Chaikuad, A, Guo, K, Cooper, C.D.O, Ayinampudi, V, Krojer, T, Ugochukwu, E, Muniz, J.R.C, Vollmar, M, Canning, P, von Delft, F, Arrowsmith, C.H, Weigelt, J, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | Deposit date: | 2010-08-31 | Release date: | 2010-10-20 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Crystal structure of Cbl-c (Cbl-3) TKB domain in complex with EGFR pY1069 peptide To be Published
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5OFV
| Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-fluoro-2-methylbenzoic acid | Descriptor: | 5-fluoranyl-2-methyl-benzoic acid, D-3-phosphoglycerate dehydrogenase | Authors: | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | Deposit date: | 2017-07-11 | Release date: | 2017-08-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer. Oncotarget, 9, 2018
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6BGP
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3OZX
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6BJD
| Crystal Structure of Human Calpain-3 Protease Core in Complex with E-64 | Descriptor: | CALCIUM ION, CHLORIDE ION, Calpain-3, ... | Authors: | Ye, Q, Campbell, R.L, Davies, P.L. | Deposit date: | 2017-11-06 | Release date: | 2018-02-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structures of human calpain-3 protease core with and without bound inhibitor reveal mechanisms of calpain activation. J. Biol. Chem., 293, 2018
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