4QRB
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5MRA
| human SCBD (sorcin calcium binding domain) in complex with doxorubicin | Descriptor: | DIMETHYL SULFOXIDE, DOXORUBICIN, MAGNESIUM ION, ... | Authors: | Ilari, A, Fiorillo, A, Colotti, G, Genovese, I. | Deposit date: | 2016-12-22 | Release date: | 2017-11-29 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.74 Å) | Cite: | Binding of doxorubicin to Sorcin impairs cell death and increases drug resistance in cancer cells. Cell Death Dis, 8, 2017
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5EDE
| human PDE10A in complex with 1-(4-Chloro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (tetrahydro-furan-2-ylmethyl)-amide at 2.2A | Descriptor: | 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide, GLYCEROL, MAGNESIUM ION, ... | Authors: | Joseph, C, Rudolph, M.G. | Deposit date: | 2015-10-21 | Release date: | 2016-03-09 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5EDH
| human PDE10A, 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, 2.03A, H3, Rfree=22.7% | Descriptor: | 8-ethyl-5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Rudolph, M.G. | Deposit date: | 2015-10-21 | Release date: | 2016-03-09 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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5ANH
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3I9Q
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4QRA
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3KWB
| Structure of CatK covalently bound to a dioxo-triazine inhibitor | Descriptor: | 3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile, Cathepsin K | Authors: | Uitdehaag, J.C.M, van Zeeland, M. | Deposit date: | 2009-12-01 | Release date: | 2010-04-07 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Dioxo-triazines as a novel series of cathepsin K inhibitors Bioorg.Med.Chem.Lett., 20, 2010
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4QR7
| Structure and specificity of L-D-Transpeptidase from Mycobacterium tuberculosis and antibiotic resistance: Calcium binding promotes dimer formation | Descriptor: | (2S,3R,4S)-4-{[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl}-2-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-3-methyl-3,4-dihydro-2H-pyrrole-5-carboxylic acid, GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-MESO-A2PM-D-ALA, L,d-transpeptidase LdtB | Authors: | Gokulan, K, Varughese, K.I. | Deposit date: | 2014-06-30 | Release date: | 2015-07-29 | Last modified: | 2022-02-02 | Method: | X-RAY DIFFRACTION (2.303 Å) | Cite: | Structure and specificity of L-D-Transpeptidase from Mycobacterium tuberculosis and antibiotic resistance: Calcium binding promotes dimer formation To be Published
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3KMZ
| Crystal structure of RARalpha ligand binding domain in complex with the inverse agonist BMS493 and a corepressor fragment | Descriptor: | 4-{(E)-2-[5,5-dimethyl-8-(phenylethynyl)-5,6-dihydronaphthalen-2-yl]ethenyl}benzoic acid, GLYCEROL, Nuclear receptor corepressor 1, ... | Authors: | Bourguet, W, le Maire, A. | Deposit date: | 2009-11-11 | Release date: | 2010-06-02 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | A unique secondary-structure switch controls constitutive gene repression by retinoic acid receptor. Nat.Struct.Mol.Biol., 17, 2010
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5EDI
| human PDE10A, 6-Chloro-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-2H-[1,2,4]triazol-3-yl)-ethyl]-[1,2,4]triazolo[1,5-a]pyridine, 2.20A, H3, Rfree=23.5% | Descriptor: | 6-chloranyl-5,8-dimethyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | Authors: | Joseph, C, Rudolph, M.G. | Deposit date: | 2015-10-21 | Release date: | 2016-03-09 | Last modified: | 2016-05-25 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A Real-World Perspective on Molecular Design. J.Med.Chem., 59, 2016
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4E3K
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3M0Q
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4E3N
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6DMI
| A multiconformer ligand model of 5T5 bound to BACE-1 | Descriptor: | Beta-secretase 1, DIMETHYL SULFOXIDE, SODIUM ION, ... | Authors: | Hudson, B.M, van Zundert, G, Keedy, D.A, Fonseca, R, Heliou, A, Suresh, P, Borrelli, K, Day, T, Fraser, J.S, van den Bedem, H. | Deposit date: | 2018-06-05 | Release date: | 2018-12-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | qFit-ligand Reveals Widespread Conformational Heterogeneity of Drug-Like Molecules in X-Ray Electron Density Maps. J. Med. Chem., 61, 2018
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4C0O
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4E3M
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3DLR
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3M0R
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3M0T
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3N4C
| 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors | Descriptor: | (E)-1-(1-methyl-6-{4-[3-(4-methylpiperazin-1-yl)propoxy]-3-(trifluoromethyl)phenyl}-1H-imidazo[4,5-c]pyridin-4-yl)methanimine, Cathepsin S, DIMETHYL SULFOXIDE, ... | Authors: | Fradera, X, Uitdehaag, J.C.M, van Zeeland, M. | Deposit date: | 2010-05-21 | Release date: | 2011-04-06 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 6-Phenyl-1H-imidazo[4,5-c]pyridine-4-carbonitrile as cathepsin S inhibitors. Bioorg.Med.Chem.Lett., 20, 2010
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4E3J
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4E3O
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4E3I
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6RNU
| BCL-XL in a complex with a covalent small molecule inhibitor | Descriptor: | 4-(4-fluorophenyl)-3-fluorosulfonyl-benzoic acid, BROMIDE ION, Bcl-2-like protein 1 | Authors: | Hargreaves, D. | Deposit date: | 2019-05-09 | Release date: | 2019-10-02 | Last modified: | 2019-11-20 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery and optimization of covalent Bcl-xL antagonists. Bioorg.Med.Chem.Lett., 29, 2019
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