6GLQ
| Crystal structure of hMTH1 N33G in complex with LW14 in the absence of acetate | Descriptor: | 1~{H}-imidazo[4,5-b]pyridin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase, SULFATE ION | Authors: | Eberle, S.A, Wiedmer, L, Sledz, P, Caflisch, A. | Deposit date: | 2018-05-23 | Release date: | 2019-02-20 | Method: | X-RAY DIFFRACTION (1.601 Å) | Cite: | hMTH1 N33G in complex with LW14. To Be Published
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8C1L
| Crystal structure of HNF4 alpha LBD in complexes with palmitic acid and GRIP-1 peptide | Descriptor: | 1,2-ETHANEDIOL, Hepatocyte nuclear factor 4-alpha, Nuclear receptor coactivator 2, ... | Authors: | Ni, X, Merk, D, Zhubi, R, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-12-20 | Release date: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Crystal structure of HNF4 alpha LBD in complexes with palmitic acid and GRIP-1 peptide To Be Published
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5DYC
| Crystal structure of the human BRPF1 bromodomain in complex with SEED6 | Descriptor: | 7-bromo-3,4-dihydroquinoxalin-2(1H)-one, NITRATE ION, Peregrin | Authors: | Zhu, J, Caflisch, A. | Deposit date: | 2015-09-24 | Release date: | 2016-05-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Twenty Crystal Structures of Bromodomain and PHD Finger Containing Protein 1 (BRPF1)/Ligand Complexes Reveal Conserved Binding Motifs and Rare Interactions. J.Med.Chem., 59, 2016
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8SIU
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6HHG
| Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 27 | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chem Sci, 10, 2019
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7MWD
| HUWE1 in map with focus on HECT | Descriptor: | E3 ubiquitin-protein ligase HUWE1 | Authors: | Hunkeler, M, Fischer, E.S. | Deposit date: | 2021-05-16 | Release date: | 2021-07-28 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Solenoid architecture of HUWE1 contributes to ligase activity and substrate recognition. Mol.Cell, 81, 2021
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7MWF
| HUWE1 in map with focus on interface | Descriptor: | E3 ubiquitin-protein ligase HUWE1 | Authors: | Hunkeler, M, Fischer, E.S. | Deposit date: | 2021-05-16 | Release date: | 2021-07-28 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | Solenoid architecture of HUWE1 contributes to ligase activity and substrate recognition. Mol.Cell, 81, 2021
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8V5T
| Crystal structure of Alzheimers disease phospholipase D3 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 5'-3' exonuclease PLD3, GLYCEROL, ... | Authors: | Ishii, K, Hermans, S.J, Nero, T.L, Gorman, M.A, Parker, M.W. | Deposit date: | 2023-12-01 | Release date: | 2024-10-09 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Crystal structure of Alzheimer's disease phospholipase D3 provides a molecular basis for understanding its normal and pathological functions. Febs J., 2024
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7MWE
| HUWE1 in map with focus on WWE | Descriptor: | E3 ubiquitin-protein ligase HUWE1 | Authors: | Hunkeler, M, Fischer, E.S. | Deposit date: | 2021-05-16 | Release date: | 2021-07-28 | Last modified: | 2024-05-29 | Method: | ELECTRON MICROSCOPY (3.4 Å) | Cite: | Solenoid architecture of HUWE1 contributes to ligase activity and substrate recognition. Mol.Cell, 81, 2021
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6HHF
| Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor Borussertib | Descriptor: | Borussertib, RAC-alpha serine/threonine-protein kinase | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-03-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Preclinical Efficacy of Covalent-Allosteric AKT Inhibitor Borussertib in Combination with Trametinib inKRAS-Mutant Pancreatic and Colorectal Cancer. Cancer Res., 79, 2019
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8EV1
| Dual Modulators | Descriptor: | (3aR,4S,9bS)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, (3aS,4R,9bR)-4-(4-hydroxyphenyl)-2,3,3a,4,5,9b-hexahydro-1H-cyclopenta[c]quinoline-8-sulfonamide, Estrogen Receptor, ... | Authors: | Tinivella, A, Nwachukwu, J.C, Angeli, A, Foschi, F, Benatti, A.L, Pinzi, L, Izard, T, Ferraroni, M, Rangarajan, E.S, Christodoulou, M, Passarella, D, Supuran, C, Nettles, K.W, Rastelli, G. | Deposit date: | 2022-10-19 | Release date: | 2022-12-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.83 Å) | Cite: | Design, synthesis, biological evaluation and crystal structure determination of dual modulators of carbonic anhydrases and estrogen receptors. Eur.J.Med.Chem., 246, 2022
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5FPS
| Structure of hepatitis C virus (HCV) full-length NS3 complex with small-molecule ligand 3-aminobenzene-1,2-dicarboxylic acid (AT1246) in an alternate binding site. | Descriptor: | 3-AMINOBENZENE-1,2-DICARBOXYLIC ACID, HEPATITIS C VIRUS FULL-LENGTH NS3 COMPLEX | Authors: | Jhoti, H, Ludlow, R.F, Saini, H.K, Tickle, I.J, Verdonk, M, Williams, P.A. | Deposit date: | 2015-12-02 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.68 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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8WF7
| The Crystal Structure of integrase from Biortus | Descriptor: | ACETATE ION, Integrase, SULFATE ION | Authors: | Wang, F, Cheng, W, Yuan, Z, Qi, J, Li, J. | Deposit date: | 2023-09-19 | Release date: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | The Crystal Structure of integrase from Biortus To Be Published
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5G3J
| Discovery of New Selective Glucocorticoid Receptor Agonist Leads | Descriptor: | 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, 5-[[(1S,2R,4R)-4-ethyl-6,7-bis(fluoranyl)-2,5-bis(oxidanyl)-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-1H-quinolin-2-one, ... | Authors: | Berger, M, Edman, K, Wissler, L, Neuhaus, R, Rehwinkel, H, Schacke, H, Jaroch, S. | Deposit date: | 2016-04-27 | Release date: | 2017-02-15 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of New Selective Glucocorticoid Receptor Agonist Leads. Bioorg.Med.Chem.Lett., 27, 2017
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5H69
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7NBW
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5GG6
| Crystal structure of Mycobacterium smegmatis MutT1 in complex with 8-oxo-dGTP | Descriptor: | 1,2-ETHANEDIOL, 8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, ... | Authors: | Arif, S.M, Patil, A.G, Varshney, U, Vijayan, M. | Deposit date: | 2016-06-15 | Release date: | 2017-04-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Biochemical and structural studies of Mycobacterium smegmatis MutT1, a sanitization enzyme with unusual modes of association Acta Crystallogr D Struct Biol, 73, 2017
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5GGB
| Crystal structure of Mycobacterium smegmatis MutT1 in complex with 8-oxo-dGDP | Descriptor: | 2'-deoxy-8-oxoguanosine 5'-(trihydrogen diphosphate), Hydrolase, NUDIX family protein | Authors: | Arif, S.M, Patil, A.G, Varshney, U, Vijayan, M. | Deposit date: | 2016-06-15 | Release date: | 2017-04-19 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.1 Å) | Cite: | Biochemical and structural studies of Mycobacterium smegmatis MutT1, a sanitization enzyme with unusual modes of association Acta Crystallogr D Struct Biol, 73, 2017
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6HHH
| Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 31 | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chem Sci, 10, 2019
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6HHJ
| Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 24b | Descriptor: | RAC-alpha serine/threonine-protein kinase, ~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide | Authors: | Landel, I, Weisner, J, Mueller, M.P, Scheinpflug, R, Rauh, D. | Deposit date: | 2018-08-28 | Release date: | 2019-02-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural and chemical insights into the covalent-allosteric inhibition of the protein kinase Akt. Chem Sci, 10, 2019
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8WIU
| Bromodomain and Extra-terminal Domain (BET) BRD4 | Descriptor: | 7-[5-[1-(cyclopropylmethyl)-3,5-dimethyl-pyrazol-4-yl]pyridin-3-yl]-1~{H}-imidazo[4,5-b]pyridine, Isoform C of Bromodomain-containing protein 4 | Authors: | Cao, D, Zhiyan, D, Xiong, B. | Deposit date: | 2023-09-25 | Release date: | 2024-01-03 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Discovery of a brain-permeable bromodomain and extra terminal domain (BET) inhibitor with selectivity for BD1 for the treatment of multiple sclerosis. Eur.J.Med.Chem., 265, 2023
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5FPN
| Structure of heat shock-related 70kDA protein 2 with small-molecule ligand 3,5-dimethyl-1H-pyrazole-4-carboxylic acid (AT9084) in an alternate binding site. | Descriptor: | 3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID, HEAT SHOCK-RELATED 70 KDA PROTEIN 2 | Authors: | Jhoti, H, Ludlow, R.F, Patel, S, Saini, H.K, Tickle, I.J, Verdonk, M. | Deposit date: | 2015-12-02 | Release date: | 2015-12-23 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Detection of Secondary Binding Sites in Proteins Using Fragment Screening. Proc.Natl.Acad.Sci.USA, 112, 2015
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6HSK
| Crystal structure of a human HDAC8 L6 loop mutant complexed with Quisinostat | Descriptor: | 2-[4-[[(1-methylindol-3-yl)methylamino]methyl]piperidin-1-yl]-~{N}-oxidanyl-pyrimidine-5-carboxamide, Histone deacetylase 8, POTASSIUM ION, ... | Authors: | Marek, M, Shaik, T.B, Ramos-Morales, E, Romier, C. | Deposit date: | 2018-10-01 | Release date: | 2018-10-31 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.096 Å) | Cite: | Characterization of Histone Deacetylase 8 (HDAC8) Selective Inhibition Reveals Specific Active Site Structural and Functional Determinants. J. Med. Chem., 61, 2018
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2HH0
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5HHK
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