7DK6
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7DCC
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6LJP
| Crystal structure of human galectin-16 | Descriptor: | Galectin-16 | Authors: | Su, J. | Deposit date: | 2019-12-17 | Release date: | 2020-10-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human galectin-16 has a pseudo ligand binding site and plays a role in regulating c-Rel-mediated lymphocyte activity. Biochim Biophys Acta Gen Subj, 1865, 2020
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6LJQ
| human galectin-16 R55N | Descriptor: | Galectin-16, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Su, J. | Deposit date: | 2019-12-17 | Release date: | 2020-10-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Human galectin-16 has a pseudo ligand binding site and plays a role in regulating c-Rel-mediated lymphocyte activity. Biochim Biophys Acta Gen Subj, 1865, 2020
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6LJR
| human galectin-16 R55N/H57R | Descriptor: | Galectin-16, beta-D-galactopyranose-(1-4)-beta-D-glucopyranose | Authors: | Su, J. | Deposit date: | 2019-12-17 | Release date: | 2020-10-14 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Human galectin-16 has a pseudo ligand binding site and plays a role in regulating c-Rel-mediated lymphocyte activity. Biochim Biophys Acta Gen Subj, 1865, 2020
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6LBP
| Structure of the Glutamine Phosphoribosylpyrophosphate Amidotransferase from Arabidopsis thaliana | Descriptor: | Amidophosphoribosyltransferase 2, chloroplastic, IRON/SULFUR CLUSTER | Authors: | Yi, Z, Cao, X, Han, F, Feng, Y. | Deposit date: | 2019-11-14 | Release date: | 2020-04-29 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (3.065 Å) | Cite: | Crystal Structure of the Chloroplastic Glutamine Phosphoribosylpyrophosphate Amidotransferase GPRAT2 FromArabidopsis thaliana. Front Plant Sci, 11, 2020
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4TY1
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4U93
| Crystal Structure of Hsp90-alpha N-domain Bound to the Inhibitor NVP-HSP990 | Descriptor: | (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one, Heat shock protein HSP 90-alpha | Authors: | Bellamacina, C.R, Shafer, C.M, Bussiere, D. | Deposit date: | 2014-08-05 | Release date: | 2014-11-19 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990. J.Med.Chem., 57, 2014
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6LP6
| Crystal structure of human DHODH in complex with inhibitor 1214 | Descriptor: | 3-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Chen, Q, Yu, Y. | Deposit date: | 2020-01-09 | Release date: | 2020-09-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.795 Å) | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production. J.Med.Chem., 63, 2020
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6LP8
| Crystal structure of human DHODH in complex with inhibitor 1243 | Descriptor: | 3-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]benzo[f]benzotriazole-4,9-dione, ACETATE ION, Dihydroorotate dehydrogenase (quinone), ... | Authors: | Chen, Q, Yu, Y. | Deposit date: | 2020-01-09 | Release date: | 2020-09-30 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Bifunctional Naphtho[2,3- d ][1,2,3]triazole-4,9-dione Compounds Exhibit Antitumor Effects In Vitro and In Vivo by Inhibiting Dihydroorotate Dehydrogenase and Inducing Reactive Oxygen Species Production. J.Med.Chem., 63, 2020
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6PM9
| Crystal structure of the core catalytic domain of human O-GlcNAcase bound to MK-8719 | Descriptor: | (3aR,5S,6S,7R,7aR)-5-(difluoromethyl)-2-(ethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol, O-GlcNAcase TIM-barrel domain, O-GlcNAcase stalk domain | Authors: | Klein, D.J, Selnick, H.G, Duffy, J.L, McEachern, E.J. | Deposit date: | 2019-07-01 | Release date: | 2019-09-18 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.86 Å) | Cite: | Discovery of MK-8719, a Potent O-GlcNAcase Inhibitor as a Potential Treatment for Tauopathies. J.Med.Chem., 62, 2019
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6KXB
| Galectin-3 CRD binds to GalA trimer | Descriptor: | Galectin-3, alpha-D-galactopyranuronic acid-(1-4)-alpha-D-galactopyranuronic acid-(1-4)-beta-D-galactopyranuronic acid | Authors: | Su, J. | Deposit date: | 2019-09-10 | Release date: | 2020-08-26 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Topsy-turvy binding of negatively charged homogalacturonan oligosaccharides to galectin-3. Glycobiology, 31, 2021
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4QXE
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6LOM
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6LSB
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5NDF
| Small-molecule inhibition of ppGalNAc-Ts selectively reduces mucin-type O-glycosylation | Descriptor: | 1,2-ETHANEDIOL, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one, MANGANESE (II) ION, ... | Authors: | Hurtado-Guerrero, R, De las Rivas, M. | Deposit date: | 2017-03-08 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | The small molecule luteolin inhibits N-acetyl-alpha-galactosaminyltransferases and reduces mucin-type O-glycosylation of amyloid precursor protein. J. Biol. Chem., 292, 2017
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7KDT
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5NMI
| Cytochrome bc1 bound to the inhibitor MJM170 | Descriptor: | (4aS)-2-methyl-3-(4-phenoxyphenyl)-5,6,7,8-tetrahydroquinolin-4(4aH)-one, 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, ARG-ASN-TRP-VAL-PRO-THR-ALA-GLN-LEU-TRP-GLY-ALA-VAL-GLY-ALA-VAL-GLY-LEU-VAL-SER-ALA-THR, ... | Authors: | Capper, N.J, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2017-04-05 | Release date: | 2017-06-14 | Last modified: | 2018-12-19 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | New paradigms for understanding and step changes in treating active and chronic, persistent apicomplexan infections. Sci Rep, 6, 2016
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7D3I
| Crystal structure of SARS-CoV-2 main protease in complex with MI-23 | Descriptor: | (3~{S},3~{a}~{S},6~{a}~{R})-2-[3-[3,5-bis(fluoranyl)phenyl]propanoyl]-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-3,3~{a},4,5,6,6~{a}-hexahydro-1~{H}-cyclopenta[c]pyrrole-3-carboxamide, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 3C-like proteinase | Authors: | Zeng, R, Li, Y.S, Qiao, J.X, Wang, Y.F, Yang, S.Y, Lei, J. | Deposit date: | 2020-09-19 | Release date: | 2020-10-07 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.004 Å) | Cite: | SARS-CoV-2 M pro inhibitors with antiviral activity in a transgenic mouse model. Science, 371, 2021
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5COI
| Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | Descriptor: | 1-({[(1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}methyl)cyclopentanecarboxylic acid, Bromodomain-containing protein 4 | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | Deposit date: | 2015-07-20 | Release date: | 2016-01-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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5CPE
| Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N-cycloheptyl-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | Deposit date: | 2015-07-21 | Release date: | 2016-01-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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5CP5
| Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | Descriptor: | 1,2-ETHANEDIOL, 1-ethyl-N-(4-fluorophenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide, Bromodomain-containing protein 4, ... | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | Deposit date: | 2015-07-21 | Release date: | 2016-01-13 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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4RPV
| co-crystal structure of Pim1 with compound 3 | Descriptor: | (3S)-1-{6-[5-(2,6-difluorophenyl)-2H-indazol-3-yl]pyrazin-2-yl}piperidin-3-amine, Serine/threonine-protein kinase pim-1 | Authors: | Huang, X. | Deposit date: | 2014-10-31 | Release date: | 2015-02-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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5CS8
| Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | Deposit date: | 2015-07-23 | Release date: | 2016-01-13 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.62 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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5D0C
| Crystal Structure of the first bromodomain of human BRD4 in complex with benzo[cd]indol-2(1H)-one ligand | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, GLYCEROL, ... | Authors: | Zhang, Y, Song, M, Liu, Z, Xue, X, Xu, Y. | Deposit date: | 2015-08-03 | Release date: | 2016-01-13 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.49 Å) | Cite: | Discovery of Benzo[cd]indol-2(1H)-ones as Potent and Specific BET Bromodomain Inhibitors: Structure-Based Virtual Screening, Optimization, and Biological Evaluation J.Med.Chem., 59, 2016
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