2W5A
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![BU of 2w5a by Molmil](/molmil-images/mine/2w5a) | Human Nek2 kinase ADP-bound | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Westwood, I, Bayliss, R. | Deposit date: | 2008-12-08 | Release date: | 2008-12-23 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Insights Into the Conformational Variability and Regulation of Human Nek2 Kinase. J.Mol.Biol., 386, 2009
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2XNM
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![BU of 2xnm by Molmil](/molmil-images/mine/2xnm) | Structure of NEK2 bound to CCT | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-{6-[(1-METHYLPIPERIDIN-4-YL)OXY]-1H-BENZIMIDAZOL-1-YL}-3-{(1R)-1-[2-(TRIFLUOROMETHYL)PHENYL]ETHOXY}THIOPHENE-2-CARBOXAMIDE, ... | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-08-05 | Release date: | 2011-03-30 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.85 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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5M51
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![BU of 5m51 by Molmil](/molmil-images/mine/5m51) | Nek2 bound to arylaminopurine compound 8 | Descriptor: | 3-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzamide, Serine/threonine-protein kinase Nek2 | Authors: | Bayliss, R, Yeoh, S. | Deposit date: | 2016-10-20 | Release date: | 2016-11-09 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Structure-guided design of purine-based probes for selective Nek2 inhibition. Oncotarget, 8, 2017
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5M53
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![BU of 5m53 by Molmil](/molmil-images/mine/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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2XKD
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![BU of 2xkd by Molmil](/molmil-images/mine/2xkd) | Structure of Nek2 bound to aminopyrazine compound 12 | Descriptor: | 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2XNP
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![BU of 2xnp by Molmil](/molmil-images/mine/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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2XNO
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![BU of 2xno by Molmil](/molmil-images/mine/2xno) | Structure of Nek2 bound to CCT243779 | Descriptor: | 1,2-ETHANEDIOL, 5-{6-[(1-methylpiperidin-4-yl)oxy]-1H-benzimidazol-1-yl}-3-{[2-(trifluoromethyl)benzyl]oxy}thiophene-2-carboxamide, 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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2XK7
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![BU of 2xk7 by Molmil](/molmil-images/mine/2xk7) | Structure of Nek2 bound to aminopyrazine compound 23 | Descriptor: | (3R,4R)-1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-3-ethylpiperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.992 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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6SGK
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![BU of 6sgk by Molmil](/molmil-images/mine/6sgk) | Nek2 kinase bound to inhibitor 102 | Descriptor: | 2-phenylazanyl-9~{H}-purine-6-carbonitrile, Serine/threonine-protein kinase Nek2 | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | Deposit date: | 2019-08-05 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase. Rsc Med Chem, 11, 2020
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6SGD
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![BU of 6sgd by Molmil](/molmil-images/mine/6sgd) | Nek2 kinase covalently bound to 2-arylamino-6-ethynylpurine inhibitor 24 | Descriptor: | 4-[(6-ethenyl-7~{H}-purin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, SODIUM ION, ... | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | Deposit date: | 2019-08-04 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase. Rsc Med Chem, 11, 2020
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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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2XK8
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![BU of 2xk8 by Molmil](/molmil-images/mine/2xk8) | Structure of Nek2 bound to aminopyrazine compound 15 | Descriptor: | 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.001 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2XK4
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![BU of 2xk4 by Molmil](/molmil-images/mine/2xk4) | Structure of Nek2 bound to aminopyrazine compound 17 | Descriptor: | 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-ethoxybenzoic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2WQO
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![BU of 2wqo by Molmil](/molmil-images/mine/2wqo) | STRUCTURE OF NEK2 BOUND TO THE AMINOPYRIDINE CCT241950 | Descriptor: | 4-[2-AMINO-5-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-3-YL]BENZOIC ACID, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2009-08-24 | Release date: | 2009-12-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.167 Å) | Cite: | An Autoinhibitory Tyrosine Motif in the Cell-Cycle- Regulated Nek7 Kinase is Released Through Binding of Nek9. Mol.Cell, 36, 2009
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2XK6
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![BU of 2xk6 by Molmil](/molmil-images/mine/2xk6) | Structure of Nek2 bound to aminopyrazine compound 36 | Descriptor: | CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2, cis-4-[3-amino-6-(3-cyclopropylthiophen-2-yl)pyrazin-2-yl]cyclohexanecarboxylic acid | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2JAV
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![BU of 2jav by Molmil](/molmil-images/mine/2jav) | Human Kinase with pyrrole-indolinone ligand | Descriptor: | 5-[(Z)-(5-CHLORO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)METHYL]-N-(DIETHYLAMINO)ETHYL]-2,4-DIMETHYL-1H-PYRROLE-3-CARBOXAMIDE, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Pike, A.C.W, Rellos, P, Das, S, Fedorov, O, Papagrigoriou, E, Debreczeni, J.E, Turnbull, A.P, Gorrec, F, Bray, J, Sundstrom, M, Arrowsmith, C.H, Edwards, A, Weigelt, J, von Delft, F, Knapp, S. | Deposit date: | 2006-11-30 | Release date: | 2006-12-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure and Regulation of the Human Nek2 Centrosomal Kinase J.Biol.Chem., 282, 2007
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2XK3
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![BU of 2xk3 by Molmil](/molmil-images/mine/2xk3) | Structure of Nek2 bound to Aminopyrazine compound 35 | Descriptor: | 4-[3-AMINO-6-(3-ETHYLTHIOPHEN-2-YL)PYRAZIN-2-YL]CYCLOHEXANE-1-CARBOXYLIC ACID, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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2XKE
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![BU of 2xke by Molmil](/molmil-images/mine/2xke) | Structure of Nek2 bound to Aminipyrazine Compound 5 | Descriptor: | 1-[3-amino-6-(3-methoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-11-03 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.203 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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5M57
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![BU of 5m57 by Molmil](/molmil-images/mine/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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6SGI
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![BU of 6sgi by Molmil](/molmil-images/mine/6sgi) | Nek2 kinase bound to inhibitor 96 | Descriptor: | 4-[(6-ethyl-7~{H}-purin-2-yl)amino]benzenesulfonamide, CHLORIDE ION, Serine/threonine-protein kinase Nek2 | Authors: | Richards, M.W, Mas-Droux, C.P, Bayliss, R. | Deposit date: | 2019-08-05 | Release date: | 2020-06-17 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | 2-Arylamino-6-ethynylpurines are cysteine-targeting irreversible inhibitors of Nek2 kinase. Rsc Med Chem, 11, 2020
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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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2XKF
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![BU of 2xkf by Molmil](/molmil-images/mine/2xkf) | Structure of Nek2 bound to aminopyrazine compound 2 | Descriptor: | 1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid, CHLORIDE ION, SERINE/THREONINE-PROTEIN KINASE NEK2 | Authors: | Mas-Droux, C, Bayliss, R. | Deposit date: | 2010-07-07 | Release date: | 2010-10-27 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization. J.Med.Chem., 53, 2010
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5M55
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![BU of 5m55 by Molmil](/molmil-images/mine/5m55) | Nek2 bound to arylaminopurine 71 | Descriptor: | 6-[(~{Z})-2-(diethylamino)ethenyl]-~{N}-phenyl-7~{H}-purin-2-amine, CHLORIDE ION, SULFATE ION, ... | Authors: | Bayliss, R. | Deposit date: | 2016-10-20 | Release date: | 2016-11-02 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Structure-guided design of purine-based probes for selective Nek2 inhibition. Oncotarget, 8, 2017
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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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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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