6SK9
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![BU of 6sk9 by Molmil](/molmil-images/mine/6sk9) | Nek2 bound to purine compound 51 | Descriptor: | 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N}-[3-(dimethylamino)propyl]benzenesulfonamide, GLYCEROL, Serine/threonine-protein kinase Nek2 | Authors: | Bayliss, R, Byrne, M.J, Mas-Droux, C. | Deposit date: | 2019-08-15 | Release date: | 2020-06-17 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Nek7 conformational flexibility and inhibitor binding probed through protein engineering of the R-spine. Biochem.J., 477, 2020
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2W5B
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![BU of 2w5b by Molmil](/molmil-images/mine/2w5b) | Human Nek2 kinase ATPgammaS-bound | Descriptor: | CHLORIDE ION, MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, ... | Authors: | Bayliss, R. | Deposit date: | 2008-12-08 | Release date: | 2008-12-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Insights Into the Conformational Variability and Regulation of Human Nek2 Kinase. J.Mol.Biol., 386, 2009
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2W5H
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![BU of 2w5h by Molmil](/molmil-images/mine/2w5h) | Human Nek2 kinase Apo | Descriptor: | SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Bayliss, R. | Deposit date: | 2008-12-10 | Release date: | 2008-12-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Insights Into the Conformational Variability and Regulation of Human Nek2 Kinase. J.Mol.Biol., 386, 2009
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8OF5
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![BU of 8of5 by Molmil](/molmil-images/mine/8of5) | Crystal structure of Aurora A 122-403 C290A, N332A, Q335A, C393A bound to ADP | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | Authors: | Miles, J.A, Hammond, K.L.R, Bayliss, R. | Deposit date: | 2023-03-14 | Release date: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Crystal structure of Aurora A 122-403 C290A, N332A, Q335A, C393A bound to ADP To Be Published
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4Z7H
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![BU of 4z7h by Molmil](/molmil-images/mine/4z7h) | |
5G1X
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![BU of 5g1x by Molmil](/molmil-images/mine/5g1x) | Crystal structure of Aurora-A kinase in complex with N-Myc | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, AURORA KINASE A, MAGNESIUM ION, ... | Authors: | Richards, M.W, Burgess, S.G, Bayliss, R. | Deposit date: | 2016-03-31 | Release date: | 2016-11-16 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Structural Basis of N-Myc Binding by Aurora-A and its Destabilization by Kinase Inhibitors Proc.Natl.Acad.Sci.USA, 113, 2016
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7ZAU
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![BU of 7zau by Molmil](/molmil-images/mine/7zau) | Fascin-1 in complex with Nb 3E11 | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, Fascin, ... | Authors: | Burgess, S.G, Bayliss, R. | Deposit date: | 2022-03-22 | Release date: | 2023-09-27 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | A nanobody inhibitor of Fascin-1 actin-bundling activity and filopodia formation. Open Biology, 14, 2024
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8PR7
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![BU of 8pr7 by Molmil](/molmil-images/mine/8pr7) | |
5FB8
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![BU of 5fb8 by Molmil](/molmil-images/mine/5fb8) | Structure of Interleukin-16 bound to the 14.1 antibody | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Anti-IL-16 antibody 14.1 Fab domain Heavy Chain, ... | Authors: | Hall, G, Cowan, R, Bayliss, R, Carr, M. | Deposit date: | 2015-12-14 | Release date: | 2016-06-08 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Structure of a Potential Therapeutic Antibody Bound to Interleukin-16 (IL-16): MECHANISTIC INSIGHTS AND NEW THERAPEUTIC OPPORTUNITIES. J.Biol.Chem., 291, 2016
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6FHK
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2PT7
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![BU of 2pt7 by Molmil](/molmil-images/mine/2pt7) | Crystal structure of Cag VirB11 (HP0525) and an inhibitory protein (HP1451) | Descriptor: | Cag-alfa, Hypothetical protein | Authors: | Hare, S, Fischer, W, Williams, R, Terradot, L, Bayliss, R, Haas, R, Waksman, G. | Deposit date: | 2007-05-08 | Release date: | 2007-11-13 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Identification, structure and mode of action of a new regulator of the Helicobacter pylori HP0525 ATPase. Embo J., 26, 2007
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2OFQ
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![BU of 2ofq by Molmil](/molmil-images/mine/2ofq) | NMR Solution Structure of a complex between the VirB9/VirB7 interaction domains of the pKM101 type IV secretion system | Descriptor: | TraN, TraO | Authors: | Harris, R, Bayliss, R, Driscoll, P.C, Waksman, G. | Deposit date: | 2007-01-04 | Release date: | 2007-01-23 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | NMR structure of a complex between the VirB9/VirB7 interaction domains of the pKM101 type IV secretion system Proc.Natl.Acad.Sci.Usa, 104, 2007
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2GZA
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![BU of 2gza by Molmil](/molmil-images/mine/2gza) | Crystal structure of the VirB11 ATPase from the Brucella Suis type IV secretion system in complex with sulphate | Descriptor: | SULFATE ION, Type IV secretion system protein VirB11 | Authors: | Hare, S, Bayliss, R, Baron, C, Waksman, G. | Deposit date: | 2006-05-11 | Release date: | 2006-07-11 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | A Large Domain Swap in the VirB11 ATPase of Brucella suis Leaves the Hexameric Assembly Intact J.Mol.Biol., 360, 2006
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2BHV
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![BU of 2bhv by Molmil](/molmil-images/mine/2bhv) | Structure of ComB10 of the Com Type IV secretion system of Helicobacter pylori | Descriptor: | COMB10 | Authors: | Terradot, L, Oomen, C, Bayliss, R, Leonard, G, Waksman, G. | Deposit date: | 2005-01-18 | Release date: | 2005-03-16 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structures of Two Core Subunits of the Bacterial Type Iv Secretion System, Virb8 from Brucella Suis and Comb10 from Helicobacter Pylori Proc.Natl.Acad.Sci.USA, 102, 2005
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5AAG
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![BU of 5aag by Molmil](/molmil-images/mine/5aag) | Aurora A kinase bound to an imidazopyridine inhibitor (14b) | Descriptor: | AURORA KINASE A, [3-[[4-[6-chloranyl-2-(1,3-dimethylpyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl]pyrazol-1-yl]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone | Authors: | McIntyre, P.J, Bayliss, R. | Deposit date: | 2015-07-24 | Release date: | 2015-09-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent. Bioorg.Med.Chem.Lett., 25, 2015
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5AAE
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![BU of 5aae by Molmil](/molmil-images/mine/5aae) | Aurora A kinase bound to an imidazopyridine inhibitor (14d) | Descriptor: | 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-5-methylisoxazole, AURORA KINASE A | Authors: | McIntyre, P.J, Bayliss, R. | Deposit date: | 2015-07-24 | Release date: | 2015-09-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.11 Å) | Cite: | 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent. Bioorg.Med.Chem.Lett., 25, 2015
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5AAF
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![BU of 5aaf by Molmil](/molmil-images/mine/5aaf) | Aurora A kinase bound to an imidazopyridine inhibitor (14a) | Descriptor: | 3-((4-(6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-7-yl)-1H-pyrazol-1-yl)methyl)-N,N-dimethylbenzamide, AURORA KINASE A | Authors: | McIntyre, P.J, Bayliss, R. | Deposit date: | 2015-07-24 | Release date: | 2015-09-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent. Bioorg.Med.Chem.Lett., 25, 2015
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5AAD
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![BU of 5aad by Molmil](/molmil-images/mine/5aad) | Aurora A kinase bound to an imidazopyridine inhibitor (7a) | Descriptor: | 7-(1-benzyl-1H-pyrazol-4-yl)-6-chloro-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridine, AURORA KINASE A, SULFATE ION | Authors: | McIntyre, P.J, Kosmopoulou, M, Bayliss, R. | Deposit date: | 2015-07-24 | Release date: | 2015-09-02 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | 7-(Pyrazol-4-Yl)-3H-Imidazo[4,5-B]Pyridine-Based Derivatives for Kinase Inhibition: Co-Crystallisation Studies with Aurora-A Reveal Distinct Differences in the Orientation of the Pyrazole N1-Substituent. Bioorg.Med.Chem.Lett., 25, 2015
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6I82
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![BU of 6i82 by Molmil](/molmil-images/mine/6i82) | Crystal structure of partially phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018412 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FORMIC ACID, ... | Authors: | Burschowsky, D, Seewooruthun, C, Bayliss, R, Carr, M.D, Echalier, A, Jordan, A.M. | Deposit date: | 2018-11-19 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase. Acs Med.Chem.Lett., 11, 2020
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6HX1
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![BU of 6hx1 by Molmil](/molmil-images/mine/6hx1) | IRE1 ALPHA IN COMPLEX WITH imidazo[1,2-b]pyridazin-8-amine compound 2 | Descriptor: | 6-chloranyl-~{N}-(cyclopropylmethyl)-3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-8-amine, Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Augustin, M.A, Krapp, S, Bayliss, R, Collins, I. | Deposit date: | 2018-10-15 | Release date: | 2019-02-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1 alpha Kinase-Endoribonuclease. J.Med.Chem., 62, 2019
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6I83
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![BU of 6i83 by Molmil](/molmil-images/mine/6i83) | Crystal structure of phosphorylated RET V804M tyrosine kinase domain complexed with PDD00018366 | Descriptor: | 4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide, FORMIC ACID, Proto-oncogene tyrosine-protein kinase receptor Ret | Authors: | Burschowsky, D, Seewooruthun, C, Bayliss, R, Carr, M.D, Echalier, A, Jordan, A.M. | Deposit date: | 2018-11-19 | Release date: | 2020-03-11 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Discovery and Optimization of wt-RET/KDR-Selective Inhibitors of RETV804MKinase. Acs Med.Chem.Lett., 11, 2020
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4AFE
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![BU of 4afe by Molmil](/molmil-images/mine/4afe) | Nek2 bound to hybrid compound 21 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{[(1R,2Z)-4,4,4-TRIFLUORO-1-METHYLBUT-2-EN-1-YL]OXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Yeoh, S, Innocenti, P, Hoelder, S, Bayliss, R. | Deposit date: | 2012-01-19 | Release date: | 2012-04-25 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.597 Å) | Cite: | Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity. J.Med.Chem., 55, 2012
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4A4X
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![BU of 4a4x by Molmil](/molmil-images/mine/4a4x) | NEK2-EDE bound to CCT248662 | Descriptor: | 4-(2-AMINO-5-{4-[(DIMETHYLAMINO)METHYL]THIOPHEN-2-YL}PYRIDIN-3-YL)-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2011-10-20 | Release date: | 2012-04-25 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Design of Potent and Selective Hybrid Inhibitors of the Mitotic Kinase Nek2: Structure-Activity Relationship, Structural Biology, and Cellular Activity. J.Med.Chem., 55, 2012
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6I2U
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![BU of 6i2u by Molmil](/molmil-images/mine/6i2u) | |
5DE2
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![BU of 5de2 by Molmil](/molmil-images/mine/5de2) | |