7AIW
| Crystal structure of Torpedo Californica acetylcholinesterase in complex with (E)-10-[(3-Chloro-6,7,10,11-tetrahydro-9-methyl-7,11-methanocycloocta[b]quinolin-12-yl)amino]-N-(4-hydroxy-3-methoxybenzyl)-6-decenamide | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, Acetylcholinesterase, ... | Authors: | Coquelle, N, Colletier, J.P. | Deposit date: | 2020-09-28 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Discovery of a Potent Dual Inhibitor of Acetylcholinesterase and Butyrylcholinesterase with Antioxidant Activity that Alleviates Alzheimer-like Pathology in Old APP/PS1 Mice. J.Med.Chem., 64, 2021
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6ZBA
| Crystal structure of PDE4D2 in complex with inhibitor LEO39652 | Descriptor: | 1,2-ETHANEDIOL, 2-methylpropyl 1-[8-methoxy-5-(1-oxidanylidene-3~{H}-2-benzofuran-5-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropane-1-carboxylate, DIMETHYL SULFOXIDE, ... | Authors: | Akutsu, M, Hakansson, M, Welin, M, Svensson, A, Logan, D.T, Sorensen, M.D. | Deposit date: | 2020-06-08 | Release date: | 2020-09-23 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Discovery and Early Clinical Development of Isobutyl 1-[8-Methoxy-5-(1-oxo-3 H -isobenzofuran-5-yl)-[1,2,4]triazolo[1,5- a ]pyridin-2-yl]cyclopropanecarboxylate (LEO 39652), a Novel "Dual-Soft" PDE4 Inhibitor for Topical Treatment of Atopic Dermatitis. J.Med.Chem., 63, 2020
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7AFW
| Beta-Catenin in complex with compound 6 | Descriptor: | 3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile, Catenin beta-1 | Authors: | Boettcher, J, Kessler, D. | Deposit date: | 2020-09-21 | Release date: | 2020-12-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.814 Å) | Cite: | Getting a Grip on the Undrugged: Targeting beta-Catenin with Fragment-Based Methods. Chemmedchem, 16, 2021
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6Y5M
| Crystal structure of mouse Autotaxin in complex with compound 1a | Descriptor: | (~{E})-3-[4-chloranyl-2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]phenyl]-1-[(2~{R})-4-[(4-fluorophenyl)methyl]-2-methyl-piperazin-1-yl]prop-2-en-1-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Faller, M, Zink, F. | Deposit date: | 2020-02-25 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.011 Å) | Cite: | Development of autotaxin inhibitors: A series of tetrazole cinnamides. Bioorg.Med.Chem.Lett., 31, 2021
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6ZJK
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6YUH
| Crystal structure of SMYD3 with diperodon R enantiomer bound to allosteric site | Descriptor: | Diperodon, GLYCEROL, Histone-lysine N-methyltransferase SMYD3, ... | Authors: | Cederfelt, D, Talibov, V.O, Dobritzsch, D, Danielson, U.H. | Deposit date: | 2020-04-27 | Release date: | 2021-01-13 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Discovery of an Allosteric Ligand Binding Site in SMYD3 Lysine Methyltransferase. Chembiochem, 22, 2021
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7BGC
| human butyrylcholinesterase in complex with a tacrine-methylanacardate hybrid inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Nachon, F, Salerno, A, Bolognesi, M.L. | Deposit date: | 2021-01-06 | Release date: | 2021-04-28 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Sustainable Drug Discovery of Multi-Target-Directed Ligands for Alzheimer's Disease. J.Med.Chem., 64, 2021
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8G8N
| CTLA4 Fab with peptide | Descriptor: | CYS-PRO-GLY-LYS-GLY-LEU-PRO-SER-CYS, Fab heavy chain, Fab light chain | Authors: | Williams, J.C. | Deposit date: | 2023-02-18 | Release date: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | XTX101, a tumor-activated, Fc-enhanced anti-CTLA-4 monoclonal antibody, demonstrates tumor-growth inhibition and tumor-selective pharmacodynamics in mouse models of cancer. J Immunother Cancer, 11, 2023
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8G2M
| The tumor activated anti-CTLA-4 monoclonal antibody XTX101 demonstrates tumor-growth inhibition and tumor-selective pharmacodynamics in mouse models of cancer | Descriptor: | CITRIC ACID, Heavy chain of humanized IgG, Light chain of humanized IgG, ... | Authors: | Williams, J.C, Williams, J.C. | Deposit date: | 2023-02-05 | Release date: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | XTX101, a tumor-activated, Fc-enhanced anti-CTLA-4 monoclonal antibody, demonstrates tumor-growth inhibition and tumor-selective pharmacodynamics in mouse models of cancer. J Immunother Cancer, 11, 2023
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6Z2Z
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6Z2U
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6ZSX
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6ZSW
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6Y36
| CCAAT-binding complex from Aspergillus fumigatus with cccA DNA | Descriptor: | CCAAT-binding factor complex subunit HapC, CCAAT-binding factor complex subunit HapE, CCAAT-binding transcription factor subunit HAPB, ... | Authors: | Groll, M, Huber, E.M. | Deposit date: | 2020-02-17 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structural basis of HapE P88L -linked antifungal triazole resistance in Aspergillus fumigatus . Life Sci Alliance, 3, 2020
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6S69
| Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | Descriptor: | 3-[3-(3,4-dichlorophenyl)-4-(2-phenylethylcarbamoyl)pyrazol-1-yl]propanoic acid, MYRISTIC ACID, Transcriptional enhancer factor TEF-4 | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | Deposit date: | 2019-07-02 | Release date: | 2020-07-22 | Last modified: | 2022-02-02 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors. Eur.J.Med.Chem., 226, 2021
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6Y37
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6S64
| Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | Descriptor: | 3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid, MYRISTIC ACID, PALMITIC ACID, ... | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | Deposit date: | 2019-07-02 | Release date: | 2020-07-22 | Last modified: | 2022-02-02 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors. Eur.J.Med.Chem., 226, 2021
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6S6J
| Crystal structure of hTEAD2 in complex with a trisubstituted pyrazole inhibitor | Descriptor: | MYRISTIC ACID, Transcriptional enhancer factor TEF-4, ethyl 1-(4-azanylbutyl)-3-(3,4-dichlorophenyl)pyrazole-4-carboxylate | Authors: | Sturbaut, M, Allemand, F, Guichou, J.F. | Deposit date: | 2019-07-03 | Release date: | 2020-07-22 | Last modified: | 2022-02-02 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a cryptic site at the interface 2 of TEAD - Towards a new family of YAP/TAZ-TEAD inhibitors. Eur.J.Med.Chem., 226, 2021
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6Y35
| CCAAT-binding complex from Aspergillus fumigatus with cycA DNA | Descriptor: | CCAAT-binding factor complex subunit HapC, CCAAT-binding factor complex subunit HapE, CCAAT-binding transcription factor subunit HAPB, ... | Authors: | Groll, M, Huber, E.M. | Deposit date: | 2020-02-17 | Release date: | 2020-05-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Structural basis of HapE P88L -linked antifungal triazole resistance in Aspergillus fumigatus . Life Sci Alliance, 3, 2020
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6Y39
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7A16
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7A15
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7A12
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7A13
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6ZJD
| Crystal structure of human adenylate kinase 3, AK3, in complex with inhibitor ATP | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, GTP:AMP phosphotransferase AK3, ... | Authors: | Grundstrom, C, Rogne, P, Wolf-Watz, M, Sauer-Eriksson, A.E. | Deposit date: | 2020-06-28 | Release date: | 2020-09-16 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural Basis for GTP versus ATP Selectivity in the NMP Kinase AK3. Biochemistry, 59, 2020
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