4PCI
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![BU of 4pci by Molmil](/molmil-images/mine/4pci) | Crystal Structure of the first bromodomain of BRD4 in complex with B16 | Descriptor: | (4S)-1-methyl-4-phenyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 4 | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2014-04-15 | Release date: | 2014-05-14 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Discovery of BRD4 bromodomain inhibitors by fragment-based high-throughput docking. Bioorg.Med.Chem.Lett., 24, 2014
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2H96
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![BU of 2h96 by Molmil](/molmil-images/mine/2h96) | Discovery of Potent, Highly Selective, and Orally Bioavailable Pyridine Carboxamide C-jun NH2-terminal Kinase Inhibitors | Descriptor: | 5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE, C-jun-amino-terminal kinase-interacting protein 1, GLYCEROL, ... | Authors: | Abad-Zapatero, C. | Deposit date: | 2006-06-09 | Release date: | 2006-07-25 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of potent, highly selective, and orally bioavailable pyridine carboxamide c-Jun NH2-terminal kinase inhibitors. J.Med.Chem., 49, 2006
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8HDL
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![BU of 8hdl by Molmil](/molmil-images/mine/8hdl) | |
4YFI
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![BU of 4yfi by Molmil](/molmil-images/mine/4yfi) | TNNI3K complexed with inhibitor 1 | Descriptor: | N-methyl-3-(9H-purin-6-ylamino)benzenesulfonamide, Serine/threonine-protein kinase TNNI3K | Authors: | Shewchuk, L.M, Wang, L, Lawhorn, B.G. | Deposit date: | 2015-02-25 | Release date: | 2015-09-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Identification of Purines and 7-Deazapurines as Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K). J.Med.Chem., 58, 2015
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4YFF
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![BU of 4yff by Molmil](/molmil-images/mine/4yff) | TNNI3K complexed with inhibitor 2 | Descriptor: | 3-[(5-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methyl-4-(morpholin-4-yl)benzenesulfonamide, Serine/threonine-protein kinase TNNI3K | Authors: | Shewchuk, L.M, Wang, L, Lawhorn, B.G. | Deposit date: | 2015-02-25 | Release date: | 2015-09-23 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.07 Å) | Cite: | Identification of Purines and 7-Deazapurines as Potent and Selective Type I Inhibitors of Troponin I-Interacting Kinase (TNNI3K). J.Med.Chem., 58, 2015
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3UMZ
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![BU of 3umz by Molmil](/molmil-images/mine/3umz) | Crystal Structure of the human MDC1 FHA Domain | Descriptor: | Mediator of DNA damage checkpoint protein 1 | Authors: | Luo, S, Ye, K. | Deposit date: | 2011-11-15 | Release date: | 2012-01-25 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural mechanism of the phosphorylation-dependent dimerization of the MDC1 forkhead-associated domain Nucleic Acids Res., 40, 2012
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3UIM
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4TWO
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![BU of 4two by Molmil](/molmil-images/mine/4two) | Human EphA3 Kinase domain in complex with compound 164 | Descriptor: | 5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid, Ephrin type-A receptor 3 | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2014-07-01 | Release date: | 2015-05-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.047 Å) | Cite: | Structural Analysis of the Binding of Type I, I1/2, and II Inhibitors to Eph Tyrosine Kinases. Acs Med.Chem.Lett., 6, 2015
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4TWN
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![BU of 4twn by Molmil](/molmil-images/mine/4twn) | Human EphA3 Kinase domain in complex with Birb796 | Descriptor: | 1-(5-TERT-BUTYL-2-P-TOLYL-2H-PYRAZOL-3-YL)-3-[4-(2-MORPHOLIN-4-YL-ETHOXY)-NAPHTHALEN-1-YL]-UREA, Ephrin type-A receptor 3 | Authors: | Dong, J, Caflisch, A. | Deposit date: | 2014-07-01 | Release date: | 2015-05-13 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.706 Å) | Cite: | Structural Analysis of the Binding of Type I, I1/2, and II Inhibitors to Eph Tyrosine Kinases. Acs Med.Chem.Lett., 6, 2015
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5E73
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![BU of 5e73 by Molmil](/molmil-images/mine/5e73) | Crystal Structure of BAZ2B bromodomain in complex with acetylindole compound UZH47 | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)acetamide | Authors: | Lolli, G, Spiliotopoulos, D, Unzue, A, Nevado, C, Caflisch, A. | Deposit date: | 2015-10-11 | Release date: | 2015-10-28 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains. J. Med. Chem., 59, 2016
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5E74
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![BU of 5e74 by Molmil](/molmil-images/mine/5e74) | Crystal Structure of BAZ2B bromodomain in complex with acetylindole compound UZH50 | Descriptor: | Bromodomain adjacent to zinc finger domain protein 2B, N-(1-acetyl-1H-indol-3-yl)-N-(5-hydroxy-2-methylphenyl)-3-(trifluoromethyl)benzamide | Authors: | Lolli, G, Spiliotopoulos, D, Dolbois, A, Nevado, C, Caflisch, A. | Deposit date: | 2015-10-11 | Release date: | 2015-10-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.783 Å) | Cite: | The "Gatekeeper" Residue Influences the Mode of Binding of Acetyl Indoles to Bromodomains. J. Med. Chem., 59, 2016
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7U6R
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![BU of 7u6r by Molmil](/molmil-images/mine/7u6r) | |
7CWM
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7CWN
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![BU of 7cwn by Molmil](/molmil-images/mine/7cwn) | P17-H014 Fab cocktail in complex with SARS-CoV-2 spike protein | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Wang, N, Wang, X. | Deposit date: | 2020-08-29 | Release date: | 2020-12-16 | Last modified: | 2021-01-13 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Rational development of a human antibody cocktail that deploys multiple functions to confer Pan-SARS-CoVs protection. Cell Res., 31, 2021
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2RL5
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![BU of 2rl5 by Molmil](/molmil-images/mine/2rl5) | Crystal structure of the VEGFR2 kinase domain in complex with a 2,3-dihydro-1,4-benzoxazine inhibitor | Descriptor: | N-(4-CHLOROPHENYL)-7-[(6,7-DIMETHOXYQUINOLIN-4-YL)OXY]-2,3-DIHYDRO-1,4-BENZOXAZINE-4-CARBOXAMIDE, Vascular endothelial growth factor receptor 2 | Authors: | Whittington, D.A, Long, A.M, Rose, P, Zhao, H. | Deposit date: | 2007-10-18 | Release date: | 2008-04-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Novel 2,3-dihydro-1,4-benzoxazines as potent and orally bioavailable inhibitors of tumor-driven angiogenesis. J.Med.Chem., 51, 2008
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8X5D
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![BU of 8x5d by Molmil](/molmil-images/mine/8x5d) | |
5DE1
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![BU of 5de1 by Molmil](/molmil-images/mine/5de1) | Crystal structure of human IDH1 in complex with GSK321A | Descriptor: | (7R)-1-(4-fluorobenzyl)-N-{3-[(1S)-1-hydroxyethyl]phenyl}-7-methyl-5-(1H-pyrrol-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide, Isocitrate dehydrogenase [NADP] cytoplasmic, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Concha, N.O, Smallwood, A, Qi, H. | Deposit date: | 2015-08-25 | Release date: | 2015-10-07 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | New IDH1 mutant inhibitors for treatment of acute myeloid leukemia. Nat.Chem.Biol., 11, 2015
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3CHH
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![BU of 3chh by Molmil](/molmil-images/mine/3chh) | Crystal Structure of Di-iron AurF | Descriptor: | MU-OXO-DIIRON, p-Aminobenzoate N-Oxygenase | Authors: | Zhang, H, Brunzelle, J.S, Nair, S.K. | Deposit date: | 2008-03-09 | Release date: | 2008-05-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | In vitro reconstitution and crystal structure of p-aminobenzoate N-oxygenase (AurF) involved in aureothin biosynthesis. Proc.Natl.Acad.Sci.Usa, 105, 2008
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3F5O
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![BU of 3f5o by Molmil](/molmil-images/mine/3f5o) | Crystal Structure of hTHEM2(undecan-2-one-CoA) complex | Descriptor: | CHLORIDE ION, COENZYME A, HEXAETHYLENE GLYCOL, ... | Authors: | Xu, H, Gong, W. | Deposit date: | 2008-11-04 | Release date: | 2009-08-18 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | The mechanisms of human hotdog-fold thioesterase 2 (hTHEM2) substrate recognition and catalysis illuminated by a structure and function based analysis Biochemistry, 48, 2009
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3CHU
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![BU of 3chu by Molmil](/molmil-images/mine/3chu) | Crystal Structure of Di-iron Aurf | Descriptor: | MU-OXO-DIIRON, p-Aminobenzoate N-Oxygenase | Authors: | Zhang, H, Brunzelle, J.S, Nair, S.K. | Deposit date: | 2008-03-10 | Release date: | 2008-05-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | In vitro reconstitution and crystal structure of p-aminobenzoate N-oxygenase (AurF) involved in aureothin biosynthesis. Proc.Natl.Acad.Sci.Usa, 105, 2008
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3CHI
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![BU of 3chi by Molmil](/molmil-images/mine/3chi) | |
3CHT
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![BU of 3cht by Molmil](/molmil-images/mine/3cht) | |
3EUO
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3EUQ
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3EUT
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![BU of 3eut by Molmil](/molmil-images/mine/3eut) | |