4X21
| The MAP kinase JNK3 as target for halogen bonding | Descriptor: | CHLORIDE ION, Mitogen-activated protein kinase 10, N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide | Authors: | Lange, A, Buettner, F.M, Guenther, M.B, Zimmermann, M.O, Hennig, S, Laufer, S.A, Stehle, T, Boeckler, F. | Deposit date: | 2014-11-25 | Release date: | 2015-11-11 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Targeting the Gatekeeper MET146 of C-Jun N-Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond. J.Am.Chem.Soc., 137, 2015
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8R8E
| DYRK1a in Complex with 2-Cyclopentyl-7-iodo-1H-indole-3-carbonitrile | Descriptor: | 1,2-ETHANEDIOL, 2-cyclopentyl-7-iodanyl-1~{H}-indole-3-carbonitrile, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | Authors: | Stahlecker, J, Dammann, M, Stehle, T, Boeckler, F.M. | Deposit date: | 2023-11-29 | Release date: | 2024-09-25 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | Halogen Bonding on Water─A Drop in the Ocean? J Chem Theory Comput, 2024
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4AGO
| Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5174 | Descriptor: | CELLULAR TUMOR ANTIGEN P53, TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE, ZINC ION | Authors: | Joerger, A.C, Wilcken, R, Fersht, A.R, Boeckler, F.M. | Deposit date: | 2012-01-30 | Release date: | 2012-03-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53. J.Am.Chem.Soc., 134, 2012
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4AGN
| Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5116 | Descriptor: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-(3-HYDROXYPROP-1-YN-1-YL)-6-IODOPHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | Deposit date: | 2012-01-30 | Release date: | 2012-03-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53. J.Am.Chem.Soc., 134, 2012
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4AGQ
| Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5196 | Descriptor: | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol, CELLULAR TUMOR ANTIGEN P53, ZINC ION | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | Deposit date: | 2012-01-30 | Release date: | 2012-03-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53. J.Am.Chem.Soc., 134, 2012
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4AGP
| Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5176 | Descriptor: | 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-(3-phenoxyprop-1-yn-1-yl)phenol, CELLULAR TUMOR ANTIGEN P53, ZINC ION | Authors: | Joerger, A.C, Wilcken, R, Fersht, A.R, Boeckler, F.M. | Deposit date: | 2012-01-30 | Release date: | 2012-03-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53. J.Am.Chem.Soc., 134, 2012
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4AGM
| Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan5086 | Descriptor: | 2-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4,6-DIIODOPHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | Deposit date: | 2012-01-30 | Release date: | 2012-03-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53. J.Am.Chem.Soc., 134, 2012
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4AGL
| Structure of the p53 core domain mutant Y220C bound to the stabilizing small molecule PhiKan784 | Descriptor: | 2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMINO]METHYL]PHENOL, CELLULAR TUMOR ANTIGEN P53, ZINC ION | Authors: | Joerger, A.C, Wilcken, R, Boeckler, F.M, Fersht, A.R. | Deposit date: | 2012-01-30 | Release date: | 2012-03-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Halogen-Enriched Fragment Libraries as Leads for Drug Rescue of Mutant P53. J.Am.Chem.Soc., 134, 2012
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7ZH8
| DYRK1a in Complex with a Bromo-Triazolo-Pyridine | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 6-bromanyl-3H-[1,2,3]triazolo[4,5-b]pyridine, CHLORIDE ION, ... | Authors: | Dammann, M, Stahlecker, J, Stehle, T, Boeckler, F.M. | Deposit date: | 2022-04-05 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Screening of a Halogen-Enriched Fragment Library Leads to Unconventional Binding Modes. J.Med.Chem., 65, 2022
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5A7B
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8BZP
| JNK3 (Mitogen-activated protein kinase 10) in Complex with Compound 23 bearing a C(sp3)F2Br moiety | Descriptor: | 1,2-ETHANEDIOL, 2-bromanyl-2,2-bis(fluoranyl)-~{N}-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)ethanamide, BETA-MERCAPTOETHANOL, ... | Authors: | Stahlecker, J, Vaas, S, Stehle, T, Boeckler, F.M. | Deposit date: | 2022-12-15 | Release date: | 2023-08-02 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Principles and Applications of CF 2 X Moieties as Unconventional Halogen Bond Donors in Medicinal Chemistry, Chemical Biology, and Drug Discovery. J.Med.Chem., 66, 2023
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8A92
| p53-Y220C Core Domain in Complex with a Bromo-trifluoro-pyrazole-amine | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-bromanyl-5-(trifluoromethyl)-1H-pyrazol-3-amine, Cellular tumor antigen p53, ... | Authors: | Stahlecker, J, Braun, M.B, Stehle, T, Boeckler, F.M. | Deposit date: | 2022-06-27 | Release date: | 2022-11-09 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Revisiting a challenging p53 binding site: a diversity-optimized HEFLib reveals diverse binding modes in T-p53C-Y220C. Rsc Med Chem, 13, 2022
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