5M53
| Nek2 bound to arylaminopurine inhibitor 11 | Descriptor: | 1,2-ETHANEDIOL, 3-[[6-(cyclohexylmethoxy)-7~{H}-purin-2-yl]amino]-~{N},~{N}-dimethyl-benzamide, DI(HYDROXYETHYL)ETHER, ... | Authors: | Bayliss, R, Carr, K.H. | Deposit date: | 2016-10-20 | Release date: | 2016-11-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-guided design of purine-based probes for selective Nek2 inhibition. Oncotarget, 8, 2017
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5M57
| Nek2 bound to arylaminopurine 6 | Descriptor: | O6-CYCLOHEXYLMETHOXY-2-(4'-SULPHAMOYLANILINO) PURINE, Serine/threonine-protein kinase Nek2 | Authors: | Bayliss, R. | Deposit date: | 2016-10-20 | Release date: | 2016-11-23 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure-guided design of purine-based probes for selective Nek2 inhibition. Oncotarget, 8, 2017
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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
| 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
| 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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6FHK
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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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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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4Z7H
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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
| 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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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
| 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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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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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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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
| 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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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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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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4CGB
| Crystal structure of the trimerization domain of EML2 | Descriptor: | ECHINODERM MICROTUBULE-ASSOCIATED PROTEIN-LIKE 2, GLYCEROL, POTASSIUM ION | Authors: | Richards, M.W, Bayliss, R. | Deposit date: | 2013-11-21 | Release date: | 2014-12-10 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.154 Å) | Cite: | Microtubule Association of Eml Proteins and the Eml4-Alk Variant 3 Oncoprotein Require an N-Terminal Trimerization Domain. Biochem.J., 467, 2015
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4CV9
| MPS1 kinase with 3-aminopyridin-2-one inhibitors | Descriptor: | 1,2-ETHANEDIOL, 4-(4-Methylpiperazin-1-yl)-N-(2-oxo-5-(pyridin-4-yl)-1,2-dihydropyridin-3-yl)benzamide, DIMETHYL SULFOXIDE, ... | Authors: | Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K. | Deposit date: | 2014-03-24 | Release date: | 2015-04-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition To be Published
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4CVA
| MPS1 kinase with 3-aminopyridin-2-one inhibitors | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, DUAL SPECIFICITY PROTEIN KINASE TTK, ... | Authors: | Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K. | Deposit date: | 2014-03-24 | Release date: | 2015-04-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition To be Published
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4CV8
| MPS1 kinase with 3-aminopyridin-2-one inhibitors | Descriptor: | 1,2-ETHANEDIOL, 3-amino-5-(1-methyl-1H-pyrazol-4-yl)pyridin-2(1H)-one, DUAL SPECIFICITY PROTEIN KINASE TTK | Authors: | Fearon, D, Bavetsias, V, Bayliss, R, Schmitt, J, Westwood, I.M, vanMontfort, R.L.M, Jones, K. | Deposit date: | 2014-03-24 | Release date: | 2015-04-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Protein Kinase Selectivity of a 3-Aminopyridin-2- One Based Fragment Library, Identification of 3-Amino-5-(Pyridin-4-Yl)Pyridin-2(1H)-One as a Novel Scaffold for Mps1 Inhibition To be Published
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2XNE
| Structure of Aurora-A bound to an imidazopyrazine inhibitor | Descriptor: | 3-chloro-N-(4-morpholin-4-ylphenyl)-6-pyridin-3-ylimidazo[1,2-a]pyrazin-8-amine, SERINE/THREONINE-PROTEIN KINASE 6 | Authors: | Kosmopoulou, M, Bayliss, R. | Deposit date: | 2010-08-02 | Release date: | 2010-09-22 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Structure-based design of imidazo[1,2-a]pyrazine derivatives as selective inhibitors of Aurora-A kinase in cells. Bioorg. Med. Chem. Lett., 20, 2010
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2XNP
| Structure of Nek2 bound to CCT244858 | Descriptor: | 1,2-ETHANEDIOL, 4-{5-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-2-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}BENZAMIDE, CHLORIDE ION, ... | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-08-05 | Release date: | 2011-03-30 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Benzimidazole Inhibitors Induce a Dfg-Out Conformation of Never in Mitosis Gene A-Related Kinase 2 (Nek2) without Binding to the Back Pocket and Reveal a Nonlinear Structure-Activity Relationship. J.Med.Chem., 54, 2011
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