2IWS
 
 | | Radicicol analogues bound to the ATP site of HSP90 | | Descriptor: | (5Z)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2006-07-04 | | Release date: | 2006-11-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol.
Chem.Biol., 13, 2006
|
|
2IWU
 | | Analogues of radicicol bound to the ATP-binding site of Hsp90 | | Descriptor: | (5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8,9-TETRAHYDRO-2-BENZOXACYCLOTRIDECINE-1,10(3H,11H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2006-07-04 | | Release date: | 2006-11-30 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol.
Chem.Biol., 13, 2006
|
|
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
|
|
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
|
|
2IWX
 | | Analogues of radicicol bound to the ATP-binding site of Hsp90. | | Descriptor: | (5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H. | | Deposit date: | 2006-07-05 | | Release date: | 2006-11-30 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol.
Chem.Biol., 13, 2006
|
|
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
|
|
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
|
|
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
|
|
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
|
|
2CGF
 | | A RADICICOL ANALOGUE BOUND TO THE ATP BINDING SITE OF THE N-TERMINAL DOMAIN OF THE YEAST HSP90 CHAPERONE | | Descriptor: | (5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,11(12H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82 | | Authors: | Roe, S.M, Prodromou, C, Pearl, L.H, Moody, C.J. | | Deposit date: | 2006-03-02 | | Release date: | 2006-11-29 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibition of Hsp90 with Synthetic Macrolactones: Synthesis and Structural and Biological Evaluation of Ring and Conformational Analogs of Radicicol.
Chem.Biol., 13, 2006
|
|
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
|
|
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
|
|
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
|
|
2XKC
 | | Structure of Nek2 bound to aminopyrazine compound 14 | | Descriptor: | 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic 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 (2.5 Å) | | Cite: | Aminopyrazine Inhibitors Binding to an Unusual Inactive Conformation of the Mitotic Kinase Nek2: Sar and Structural Characterization.
J.Med.Chem., 53, 2010
|
|
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
|
|
2XNN
 | | Structure of Nek2 bound to CCT242430 | | Descriptor: | 1,2-ETHANEDIOL, 5-(1H-benzimidazol-1-yl)-3-{(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy}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 (2.5 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
|
|
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
|
|
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
|
|
2XBJ
 | | Crystal Structure of Chk2 in complex with an inhibitor | | Descriptor: | 4-FLUORO-2-(4-{[(3S,4R)-4-(1-HYDROXY-1-METHYLETHYL)PYRROLIDIN-3-YL]AMINO}-6,7-DIMETHOXYQUINAZOLIN-2-YL)PHENOL, MAGNESIUM ION, NITRATE ION, ... | | Authors: | Anderson, V.E, Walton, M.I, Eve, P.D, Caldwell, J.J, Pearl, L.H, Oliver, A.W, Collins, I, Garrett, M.D. | | Deposit date: | 2010-04-12 | | Release date: | 2011-01-12 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structure-Based Design of Potent and Selective 2-(Quinazolin-2-Yl)Phenol Inhibitors of Checkpoint Kinase 2.
J.Med.Chem., 54, 2011
|
|
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
|
|
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
|
|
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
|
|
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
|
|
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
|
|
