5F63
| Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179 | Descriptor: | 1,2-ETHANEDIOL, 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-02-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
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5F62
| Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-2 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[2-chloranyl-5-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-02-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
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5F60
| Crystal structure of the first bromodomain of human BRD4 in complex with SG3-014 | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, DI(HYDROXYETHYL)ETHER, ... | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-02-08 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
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5F5Z
| Crystal structure of the first bromodomain of human BRD4 in complex with MA2-014 | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-~{N}-[3-[[5-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide, Bromodomain-containing protein 4 | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2015-12-04 | Release date: | 2017-04-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.76 Å) | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics. Mol. Cancer Ther., 16, 2017
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5GNV
| Structure of PSD-95/MAP1A complex reveals unique target recognition mode of MAGUK GK domain | Descriptor: | Disks large homolog 4, Microtubule-associated protein 1A, SULFATE ION | Authors: | Shang, Y, Xia, Y, Zhu, R, Zhu, J. | Deposit date: | 2016-07-25 | Release date: | 2017-08-02 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.596 Å) | Cite: | Structure of the PSD-95/MAP1A complex reveals a unique target recognition mode of the MAGUK GK domain Biochem. J., 474, 2017
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7K6H
| Crystal structure of the first bromodomain (BD1) of human BRD4 bound to XMD8-92 | Descriptor: | 2-{[2-ethoxy-4-(4-hydroxypiperidin-1-yl)phenyl]amino}-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 4 | Authors: | Karim, M.R, Zhu, J.Y, Schonbrunn, E. | Deposit date: | 2020-09-20 | Release date: | 2021-09-22 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
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7KO0
| Crystal structure of the second bromodomain (BD2) of human BRD4 bound to SG3-179 | Descriptor: | 1,2-ETHANEDIOL, 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | Authors: | Karim, M.R, Zhu, J.Y, Schonbrunn, E. | Deposit date: | 2020-11-06 | Release date: | 2021-10-20 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors. J.Med.Chem., 64, 2021
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3V8S
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6V0X
| Crystal structure of the bromodomain of human BRD9 bound to sunitinib | Descriptor: | Bromodomain-containing protein 9, N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide | Authors: | Karim, M.R, Chan, A, Zhu, J.Y, Schonbrunn, E. | Deposit date: | 2019-11-19 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains. J.Med.Chem., 63, 2020
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6UYG
| Structure of Hepatitis C Virus Envelope Glycoprotein E2c3 core from genotype 6a bound to broadly neutralizing antibody AR3A and non neutralizing antibody E1 | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Envelope glycoprotein E2, ... | Authors: | Tzarum, N, Wilson, I.A, Zhu, J. | Deposit date: | 2019-11-13 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.375 Å) | Cite: | Proof of concept for rational design of hepatitis C virus E2 core nanoparticle vaccines. Sci Adv, 6, 2020
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4G5S
| Structure of LGN GL3/Galphai3 complex | Descriptor: | CITRIC ACID, G-protein-signaling modulator 2, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Jia, M, Li, J, Zhu, J, Wen, W, Zhang, M, Wang, W. | Deposit date: | 2012-07-18 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (3.62 Å) | Cite: | Crystal Structures of the scaffolding protein LGN reveal the general mechanism by which GoLoco binding motifs inhibit the release of GDP from Galphai subunits in G-coupled heterotrimeric proteins To be Published
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3UP7
| Aurora A in complex with YL1-038-09 | Descriptor: | 2-({2-[(4-carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-17 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (3.05 Å) | Cite: | Development of o-Chlorophenyl Substituted Pyrimidines as Exceptionally Potent Aurora Kinase Inhibitors. J.Med.Chem., 55, 2012
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5B64
| A novel binding mode of MAGUK GK domain revealed by DLG GK domain in complex with KIF13B MBS domain | Descriptor: | DLG GK, GLYCEROL, Protein Kif13b, ... | Authors: | Shang, Y, Zhu, J, Zhang, M. | Deposit date: | 2016-05-24 | Release date: | 2016-10-12 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | An Atypical MAGUK GK Target Recognition Mode Revealed by the Interaction between DLG and KIF13B Structure, 24, 2016
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3UO6
| Aurora A in complex with YL5-083 | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(2-chlorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8002 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UNZ
| Aurora A in Complex with RPM1679 | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(2-fluorophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UOH
| Aurora A in complex with RPM1722 | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid, Aurora kinase A | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.8002 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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3UOL
| Aurora A in complex with SO2-162 | Descriptor: | 1,2-ETHANEDIOL, Aurora kinase A, N~4~-(2-chlorophenyl)-N~2~-[4-(1H-tetrazol-5-yl)phenyl]pyrimidine-2,4-diamine | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-11-16 | Release date: | 2012-01-25 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A Novel Mechanism by Which Small Molecule Inhibitors Induce the DFG Flip in Aurora A. Acs Chem.Biol., 7, 2012
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4JTU
| Crystal structure of human dihydroorotate dehydrogenase (DHODH) with brequinar analogue | Descriptor: | 6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | Authors: | Zhu, L, Zhu, J, Ren, X, Li, H. | Deposit date: | 2013-03-24 | Release date: | 2014-03-26 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Crystal structure of human dihydroorotate dehydrogenase (DHODH) with 057 To be Published
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4EII
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3SWA
| E. Cloacae MurA R120A complex with UNAG and covalent adduct of PEP with CYS115 | Descriptor: | 1,2-ETHANEDIOL, UDP-N-acetylglucosamine 1-carboxyvinyltransferase, URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAMINE | Authors: | Han, H, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-07-13 | Release date: | 2012-03-07 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Functional Consequence of Covalent Reaction of Phosphoenolpyruvate with UDP-N-acetylglucosamine 1-Carboxyvinyltransferase (MurA). J.Biol.Chem., 287, 2012
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3TV7
| Human Rho-associated protein kinase 1 (ROCK 1) in COMPLEX WITH RKI1342 | Descriptor: | 1,2-ETHANEDIOL, 1-[(1R)-1-(3-methoxyphenyl)ethyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea, Rho-associated protein kinase 1 | Authors: | Martin, M.P, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2011-09-19 | Release date: | 2012-02-15 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Pyridylthiazole-based ureas as inhibitors of Rho associated protein kinases (ROCK1 and 2). Medchemcomm, 3, 2012
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6ALJ
| ALDH1A2 liganded with NAD and compound WIN18,446 | Descriptor: | Aldehyde dehydrogenase 1A2, N,N'-(octane-1,8-diyl)bis(2,2-dichloroacetamide), NICOTINAMIDE-ADENINE-DINUCLEOTIDE | Authors: | Chen, Y, Zhu, J.-Y, Schonbrunn, E. | Deposit date: | 2017-08-08 | Release date: | 2018-01-10 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Structural Basis of ALDH1A2 Inhibition by Irreversible and Reversible Small Molecule Inhibitors. ACS Chem. Biol., 13, 2018
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6B5H
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6B5G
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6B5I
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