6UVV
| BACE-1 in complex with compound #17 | Descriptor: | (1R,2R)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]-N-butylcyclopropane-1-carboxamide, Beta-secretase 1, GLYCEROL, ... | Authors: | Hendle, J, Timm, D.E. | Deposit date: | 2019-11-04 | Release date: | 2019-12-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Preparation and biological evaluation of BACE1 inhibitors: Leveraging trans-cyclopropyl moieties as ligand efficient conformational constraints. Bioorg.Med.Chem., 28, 2020
|
|
7NE4
| E125A mutant of oligopeptidase B from S. proteomaculans with modified hinge region | Descriptor: | Oligopeptidase B, SPERMINE | Authors: | Petrenko, D.E, Nikolaeva, A.Y, Lazarenko, V.A, Dorovatovskiy, P.V, Vlaskina, A.V, Mikhailova, A.G, Rakitina, T.V, Timofeev, V.I. | Deposit date: | 2021-02-03 | Release date: | 2021-03-03 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.717 Å) | Cite: | First Crystal Structure of Bacterial Oligopeptidase B in an Intermediate State: The Roles of the Hinge Region Modification and Spermine. Biology (Basel), 10, 2021
|
|
7NE5
| catalytically non active S532A mutant of oligopeptidase B from S. proteomaculans with modified hinge region | Descriptor: | Oligopeptidase B, SPERMINE | Authors: | Petrenko, D.E, Nikolaeva, A.Y, Lazarenko, V.A, Dorovatovskiy, P.V, Vlaskina, A.V, Mikhailova, A.G, Rakitina, T.V, Timofeev, V.I. | Deposit date: | 2021-02-03 | Release date: | 2021-03-31 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | First Crystal Structure of Bacterial Oligopeptidase B in an Intermediate State: The Roles of the Hinge Region Modification and Spermine. Biology (Basel), 10, 2021
|
|
6V6O
| EGFR(T790M/V948R) in complex with LN2380 | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-12-05 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6VHP
| Wild type EGFR in complex with LN2899 | Descriptor: | Epidermal growth factor receptor, N-{3-[(4-{4-(4-fluorophenyl)-2-[(2-methoxyethyl)sulfanyl]-1H-imidazol-5-yl}pyridin-2-yl)amino]-4-methoxyphenyl}propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-01-10 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.6 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6V6K
| EGFR(T790M/V948R) in complex with LN2057 | Descriptor: | CHLORIDE ION, Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-12-05 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6VH4
| Wild type EGFR in complex with LN2380 | Descriptor: | Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-01-09 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6V66
| EGFR(T790M/V948R) in complex with LN2899 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Epidermal growth factor receptor, ... | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-12-04 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6V5P
| EGFR(T790M/V948R) in complex with LN2725 | Descriptor: | 4-[4-(4-fluorophenyl)-2-(3-methoxypropyl)-1H-imidazol-5-yl]-2-phenyl-3H-pyrrolo[2,3-b]pyridine, CHLORIDE ION, Epidermal growth factor receptor | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2019-12-04 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
6V6L
| Co-structure of human glycogen synthase kinase beta with 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one | Descriptor: | 1-(6-((2-((6-amino-5-nitropyridin-2-yl)amino)ethyl)amino)-2-(2,4-dichlorophenyl)pyridin-3-yl)-4-methylpiperazin-2-one, Glycogen synthase kinase-3 beta, PHOSPHATE ION | Authors: | Bussiere, D.E, Fang, E, Shu, W. | Deposit date: | 2019-12-05 | Release date: | 2020-01-15 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery and optimization of novel pyridines as highly potent and selective glycogen synthase kinase 3 inhibitors. Bioorg.Med.Chem.Lett., 30, 2020
|
|
5L1P
| X-ray Structure of Cytochrome P450 PntM with Pentalenolactone | Descriptor: | PROTOPORPHYRIN IX CONTAINING FE, Pentalenolactone synthase, pentalenolactone | Authors: | Duan, L, Jogl, G, Cane, D.E. | Deposit date: | 2016-07-29 | Release date: | 2016-09-14 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.28 Å) | Cite: | The Cytochrome P450-Catalyzed Oxidative Rearrangement in the Final Step of Pentalenolactone Biosynthesis: Substrate Structure Determines Mechanism. J.Am.Chem.Soc., 138, 2016
|
|
6VHN
| Wild type EGFR in complex with LN2057 | Descriptor: | Epidermal growth factor receptor, N-[3-({4-[4-(4-fluorophenyl)-2-(methylsulfanyl)-1H-imidazol-5-yl]pyridin-2-yl}amino)-4-methoxyphenyl]propanamide | Authors: | Heppner, D.E, Eck, M.J. | Deposit date: | 2020-01-10 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structural Basis for EGFR Mutant Inhibition by Trisubstituted Imidazole Inhibitors. J.Med.Chem., 63, 2020
|
|
8EQJ
| Structure of SARS-CoV-2 Orf3a in late endosome/lysosome-like membrane environment, MSP1D1 nanodisc | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ORF3a protein | Authors: | Miller, A.N, Houlihan, P.R, Matamala, E, Cabezas-Bratesco, D, Lee, G.Y, Cristofori-Armstrong, B, Dilan, T.L, Sanchez-Martinez, S, Matthies, D, Yan, R, Yu, Z, Ren, D, Brauchi, S.E, Clapham, D.E. | Deposit date: | 2022-10-07 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | The SARS-CoV-2 accessory protein Orf3a is not an ion channel, but does interact with trafficking proteins. Elife, 12, 2023
|
|
8EQU
| Structure of SARS-CoV-2 Orf3a in late endosome/lysosome-like environment, Saposin A nanodisc | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ORF3a protein, Saposin A, ... | Authors: | Miller, A.N, Houlihan, P.R, Matamala, E, Cabezas-Bratesco, D, Lee, G.Y, Cristofori-Armstrong, B, Dilan, T.L, Sanchez-Martinez, S, Matthies, D, Yan, R, Yu, Z, Ren, D, Brauchi, S.E, Clapham, D.E. | Deposit date: | 2022-10-09 | Release date: | 2023-02-08 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | The SARS-CoV-2 accessory protein Orf3a is not an ion channel, but does interact with trafficking proteins. Elife, 12, 2023
|
|
7MFF
| Dimeric (BRAF)2:(14-3-3)2 complex bound to SB590885 Inhibitor | Descriptor: | (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-PYRIDIN-4-YL-1H-IMIDAZOL-4-YL)INDAN-1-ONE OXIME, 14-3-3 protein zeta/delta, Serine/threonine-protein kinase B-raf | Authors: | Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K. | Deposit date: | 2021-04-09 | Release date: | 2022-01-26 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (3.89 Å) | Cite: | Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding. Nat Commun, 13, 2022
|
|
7MFD
| Autoinhibited BRAF:(14-3-3)2:MEK complex with the BRAF RBD resolved | Descriptor: | 14-3-3 protein zeta/delta, Dual specificity mitogen-activated protein kinase kinase 1, N-(3-fluoro-4-{[4-methyl-2-oxo-7-(pyrimidin-2-yloxy)-2H-chromen-3-yl]methyl}pyridin-2-yl)-N'-methylsulfuric diamide, ... | Authors: | Martinez Fiesco, J.A, Ping, Z, Durrant, D.E, Morrison, D.K. | Deposit date: | 2021-04-09 | Release date: | 2022-01-26 | Last modified: | 2022-02-09 | Method: | ELECTRON MICROSCOPY (3.66 Å) | Cite: | Structural insights into the BRAF monomer-to-dimer transition mediated by RAS binding. Nat Commun, 13, 2022
|
|
8EQT
| Structure of SARS-CoV-2 Orf3a in plasma membrane-like environment, MSP1D1 nanodisc | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, ORF3a protein | Authors: | Miller, A.N, Houlihan, P.R, Matamala, E, Cabezas-Bratesco, D, Lee, G.Y, Cristofori-Armstrong, B, Dilan, T.L, Sanchez-Martinez, S, Matthies, D, Yan, R, Yu, Z, Ren, D, Brauchi, S.E, Clapham, D.E. | Deposit date: | 2022-10-09 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | The SARS-CoV-2 accessory protein Orf3a is not an ion channel, but does interact with trafficking proteins. Elife, 12, 2023
|
|
8EQS
| Structure of SARS-CoV-1 Orf3a in late endosome/lysosome-like environment, MSP1D1 nanodisc | Descriptor: | 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Apolipoprotein A-I, ORF3a protein | Authors: | Miller, A.N, Houlihan, P.R, Matamala, E, Cabezas-Bratesco, D, Lee, G.Y, Cristofori-Armstrong, B, Dilan, T.L, Sanchez-Martinez, S, Matthies, D, Yan, R, Yu, Z, Ren, D, Brauchi, S.E, Clapham, D.E. | Deposit date: | 2022-10-09 | Release date: | 2023-02-08 | Last modified: | 2024-06-19 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | The SARS-CoV-2 accessory protein Orf3a is not an ion channel, but does interact with trafficking proteins. Elife, 12, 2023
|
|
8DDG
| |
7MYV
| Plasmodium falciparum HAD5/PMM | Descriptor: | MAGNESIUM ION, Phosphomannomutase | Authors: | Frasse, P.M, Odom John, A.R, Goldberg, D.E. | Deposit date: | 2021-05-21 | Release date: | 2022-03-30 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.51 Å) | Cite: | Enzymatic and structural characterization of HAD5, an essential phosphomannomutase of malaria-causing parasites. J.Biol.Chem., 298, 2022
|
|
8DDH
| |
8DDF
| Quasi-racemic mixture of L-FWF and D-FYF peptide reveals rippled beta-sheet | Descriptor: | 1,1,1,3,3,3-hexafluoropropan-2-ol, DPN-DTY-DPN, PHE-TRP-PHE | Authors: | Sawaya, M.R, Hazari, A, Eisenberg, D.E. | Deposit date: | 2022-06-18 | Release date: | 2022-09-28 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | The rippled beta-sheet layer configuration-a novel supramolecular architecture based on predictions by Pauling and Corey. Chem Sci, 13, 2022
|
|
5IH8
| MELK in complex with NVS-MELK1 | Descriptor: | Maternal embryonic leucine zipper kinase, N-[(pyridin-2-yl)methyl]-4-[4-(pyridin-4-yl)-1H-pyrazol-1-yl]benzamide | Authors: | Sprague, E.R, Puleo, D.E. | Deposit date: | 2016-02-29 | Release date: | 2016-06-01 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight. J.Med.Chem., 59, 2016
|
|
5IQQ
| |
7MYR
| BACE-1 in complex with compound #18 | Descriptor: | (4aR,7aR)-6-(5-fluoropyrimidin-2-yl)-7a-(1,2-thiazol-5-yl)-4,4a,5,6,7,7a-hexahydropyrrolo[3,4-d][1,3]thiazin-2-amine, Beta-secretase 1, GLYCEROL, ... | Authors: | Hendle, J, Timm, D.E, Stout, S.L. | Deposit date: | 2021-05-21 | Release date: | 2021-07-14 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Discovery and Early Clinical Development of LY3202626, a Low-Dose, CNS-Penetrant BACE Inhibitor. J.Med.Chem., 64, 2021
|
|