5NNF
| Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated BAZ1B peptide (K221ac) | Descriptor: | Bromodomain-containing protein 4, FLPH(ALY)YDVKL | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | Deposit date: | 2017-04-08 | Release date: | 2018-05-16 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains. Mol. Cell, 73, 2019
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5NQB
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5NQR
| Potent inhibitors of NUDT5 silence hormone signaling in breast cancer | Descriptor: | 8-(dimethylamino)-1,3-dimethyl-7-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]purine-2,6-dione, ADP-sugar pyrophosphatase | Authors: | Carter, M, Stenmark, P. | Deposit date: | 2017-04-21 | Release date: | 2018-01-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Targeted NUDT5 inhibitors block hormone signaling in breast cancer cells. Nat Commun, 9, 2018
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3I7P
| Crystal Structure of DDB1 in Complex with the H-Box Motif of WDR40A | Descriptor: | DNA damage-binding protein 1, WD repeat-containing protein 40A | Authors: | Li, T, Robert, E.I, Breugel, P.C.V, Strubin, M, Zheng, N. | Deposit date: | 2009-07-08 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | A promiscuous alpha-helical motif anchors viral hijackers and substrate receptors to the CUL4-DDB1 ubiquitin ligase machinery. Nat.Struct.Mol.Biol., 17, 2010
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5NOQ
| Structure of cyclophilin A in complex with 3-chloropyridin-2-amine | Descriptor: | 3-chloranylpyridin-2-amine, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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5NOU
| Structure of cyclophilin A in complex with hexahydropyrimidin-2-one | Descriptor: | 1,3-diazinan-2-one, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Peptidyl-prolyl cis-trans isomerase A | Authors: | Georgiou, C, Mcnae, I.W, Ioannidis, H, Julien, M, Walkinshaw, M.D. | Deposit date: | 2017-04-13 | Release date: | 2017-07-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Pushing the Limits of Detection of Weak Binding Using Fragment-Based Drug Discovery: Identification of New Cyclophilin Binders. J. Mol. Biol., 429, 2017
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6Y9X
| Structure of the native full-length HIV-1 capsid protein in complex with Cyclophilin A from helical assembly (-13,7) | Descriptor: | Gag-Pol polyprotein, Peptidyl-prolyl cis-trans isomerase A | Authors: | Ni, T, Gerard, S, Zhao, G, Ning, J, Zhang, P. | Deposit date: | 2020-03-10 | Release date: | 2020-08-19 | Last modified: | 2021-02-10 | Method: | ELECTRON MICROSCOPY (4.4 Å) | Cite: | Intrinsic curvature of the HIV-1 CA hexamer underlies capsid topology and interaction with cyclophilin A. Nat.Struct.Mol.Biol., 27, 2020
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6YND
| GAPDH purified from the supernatant of HEK293F cells: crystal form 1 of 4. | Descriptor: | 3,6,9,12,15,18,21,24,27-NONAOXANONACOSANE-1,29-DIOL, Glyceraldehyde-3-phosphate dehydrogenase | Authors: | Roversi, P, Lia, A. | Deposit date: | 2020-04-13 | Release date: | 2020-05-06 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.525 Å) | Cite: | Partial catalytic Cys oxidation of human GAPDH to Cys-sulfonic acid. Wellcome Open Res, 5, 2020
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5OS0
| Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | 2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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3I7O
| Crystal Structure of DDB1 in Complex with the H-Box Motif of IQWD1 | Descriptor: | DNA damage-binding protein 1, IQ motif and WD repeat-containing protein 1 | Authors: | Li, T, Robert, E.I, Breugel, P.C.V, Strubin, M, Zheng, N. | Deposit date: | 2009-07-08 | Release date: | 2009-12-08 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | A promiscuous alpha-helical motif anchors viral hijackers and substrate receptors to the CUL4-DDB1 ubiquitin ligase machinery. Nat.Struct.Mol.Biol., 17, 2010
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3IHI
| Crystal structure of mouse thymidylate synthase | Descriptor: | SULFATE ION, Thymidylate synthase | Authors: | Dowiercial, A, Jarmula, A, Rypniewski, W.R, Sokolowska, M, Fraczyk, T, Ciesla, J, Rode, W. | Deposit date: | 2009-07-30 | Release date: | 2010-02-02 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Mouse thymidylate synthase does not show the inactive conformation, observed for the human enzyme Struct Chem, 2016
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3H0Y
| Aurora A in complex with a bisanilinopyrimidine | Descriptor: | 2-chloro-N-[4-({5-fluoro-2-[(4-hydroxyphenyl)amino]pyrimidin-4-yl}amino)phenyl]benzamide, SULFATE ION, Serine/threonine-protein kinase 6 | Authors: | Wiesmann, C, Ultsch, M.H, Cochran, A.G. | Deposit date: | 2009-04-10 | Release date: | 2009-07-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | A class of 2,4-bisanilinopyrimidine Aurora A inhibitors with unusually high selectivity against Aurora B. J.Med.Chem., 52, 2009
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5ORN
| Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | 3-thiophen-2-yl-4,5-dihydro-1~{H}-pyridazin-6-one, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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5ORT
| Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, CHLORIDE ION, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2.56 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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5OS2
| Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, MAGNESIUM ION, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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5ORZ
| Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, CHLORIDE ION, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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5OSE
| Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, MAGNESIUM ION, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-17 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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3H9K
| Structures of Thymidylate Synthase R163K with Substrates and Inhibitors Show Subunit Asymmetry | Descriptor: | 1,2-ETHANEDIOL, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, PHOSPHATE ION, ... | Authors: | Gibson, L.M, Lovelace, L.L, Lebioda, L. | Deposit date: | 2009-04-30 | Release date: | 2010-05-12 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Structures of human thymidylate synthase R163K with dUMP, FdUMP and glutathione show asymmetric ligand binding. Acta Crystallogr.,Sect.D, 67, 2011
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5ORV
| Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, CHLORIDE ION, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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5OS3
| Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | (1~{R})-1-(4-ethoxyphenyl)ethanamine, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.81 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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3H8H
| Structure of the C-terminal domain of human RNF2/RING1B; | Descriptor: | CHLORIDE ION, E3 ubiquitin-protein ligase RING2, GLYCEROL, ... | Authors: | Walker, J.R, Bezsonova, I, Bacik, J, Duan, S, Weigelt, J, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Bochkarev, A, Dhe-Paganon, S, Structural Genomics Consortium (SGC) | Deposit date: | 2009-04-29 | Release date: | 2009-06-23 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Ring1B contains a ubiquitin-like docking module for interaction with Cbx proteins. Biochemistry, 48, 2009
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5OHQ
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5OBJ
| Aurora A kinase in complex with 2-(3-fluorophenyl)quinoline-4-carboxylic acid and ATP | Descriptor: | 2-(3-fluorophenyl)quinoline-4-carboxylic acid, ADENOSINE-5'-TRIPHOSPHATE, Aurora kinase A, ... | Authors: | Rossmann, M, Janecek, M, Hyvonen, M. | Deposit date: | 2017-06-28 | Release date: | 2017-08-09 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.901 Å) | Cite: | Computationally-guided optimization of small-molecule inhibitors of the Aurora A kinase-TPX2 protein-protein interaction. Chem. Commun. (Camb.), 53, 2017
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3F9X
| Structural Insights into Lysine Multiple Methylation by SET Domain Methyltransferases, SET8-Y334F / H4-Lys20me2 / AdoHcy | Descriptor: | Histone H4, Histone-lysine N-methyltransferase SETD8, S-ADENOSYL-L-HOMOCYSTEINE | Authors: | Couture, J.-F, Dirk, L.M.A, Brunzelle, J.S, Houtz, R.L, Trievel, R.C. | Deposit date: | 2008-11-14 | Release date: | 2008-11-25 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Structural origins for the product specificity of SET domain protein methyltransferases. Proc.Natl.Acad.Sci.Usa, 105, 2008
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5OS4
| Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment | Descriptor: | (3~{a}~{R},5~{S},7~{a}~{S})-5-phenyl-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione, ADENOSINE-5'-DIPHOSPHATE, Aurora kinase A, ... | Authors: | McIntyre, P.J, Collins, P.M, von Delft, F, Bayliss, R. | Deposit date: | 2017-08-16 | Release date: | 2017-11-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Characterization of Three Druggable Hot-Spots in the Aurora-A/TPX2 Interaction Using Biochemical, Biophysical, and Fragment-Based Approaches. ACS Chem. Biol., 12, 2017
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