Author results

4C33
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PKA-S6K1 CHIMERA APO
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013
4C34
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PKA-S6K1 CHIMERA WITH STAUROSPORINE BOUND
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, STAUROSPORINE, ...
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013
4C35
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PKA-S6K1 CHIMERA WITH COMPOUND 1 (NU1085) BOUND
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide, ...
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013
4C36
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PKA-S6K1 CHIMERA WITH COMPOUND 15E (CCT147581) BOUND
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine, ...
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.98 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013
4C37
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PKA-S6K1 CHIMERA WITH COMPOUND 21A (CCT196539) BOUND
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, ...
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013
4C38
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PKA-S6K1 CHIMERA WITH COMPOUND 21E (CCT239066) BOUND
Descriptor:CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR PEPTIDE, 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, ...
Authors:Couty, S., Westwood, I.M., Kalusa, A., Cano, C., Travers, J., Boxall, K., Chow, C.L., Burns, S., Schmitt, J., Pickard, L., Barillari, C., McAndrew, P.C., Clarke, P.A., Linardopoulos, S., Griffin, R.J., Aherne, G.W., Raynaud, F.I., Workman, P., Jones, K., van Montfort, R.L.M.
Deposit date:2013-08-21
Release date:2013-10-09
Last modified:2013-11-20
Method:X-RAY DIFFRACTION (1.58 Å)
Cite:The Discovery of Potent Ribosomal S6 Kinase Inhibitors by High-Throughput Screening and Structure-Guided Drug Design.
Oncotarget, 4, 2013
4CFM
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STRUCTURE-BASED DESIGN OF C8-SUBSTITUTED O6-CYCLOHEXYLMETHOXYGUANINE CDK1 AND 2 INHIBITORS.
Descriptor:CYCLIN-DEPENDENT KINASE 2, CYCLIN-A2, 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine
Authors:Carbain, B., Paterson, D.J., Anscombe, E., Campbell, A., Cano, C., Echalier, A., Endicott, J., Golding, B.T., Haggerty, K., Hardcastle, I.R., Jewsbury, P., Newell, D.R., Noble, M.E.M., Roche, C., Wang, L.Z., Griffin, R.
Deposit date:2013-11-18
Release date:2014-12-10
Method:X-RAY DIFFRACTION (2.85 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFN
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STRUCTURE-BASED DESIGN OF C8-SUBSTITUTED O6-CYCLOHEXYLMETHOXYGUANINE CDK1 AND 2 INHIBITORS.
Descriptor:CYCLIN-DEPENDENT KINASE 2, CYCLIN-A2, 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine, ...
Authors:Carbain, B., Paterson, D.J., Anscombe, E., Campbell, A., Cano, C., Echalier, A., Endicott, J., Golding, B.T., Haggerty, K., Hardcastle, I.R., Jewsbury, P., Newell, D.R., Noble, M.E.M., Roche, C., Wang, L.Z., Griffin, R.
Deposit date:2013-11-19
Release date:2013-12-18
Last modified:2014-02-12
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFU
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STRUCTURE-BASED DESIGN OF C8-SUBSTITUTED O6-CYCLOHEXYLMETHOXYGUANINE CDK1 AND 2 INHIBITORS.
Descriptor:CYCLIN-DEPENDENT KINASE 2, CYCLIN-A2, 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid, ...
Authors:Carbain, B., Paterson, D.J., Anscombe, E., Campbell, A., Cano, C., Echalier, A., Endicott, J., Golding, B.T., Haggerty, K., Hardcastle, I.R., Jewsbury, P., Newell, D.R., Noble, M.E.M., Roche, C., Wang, L.Z., Griffin, R.
Deposit date:2013-11-19
Release date:2014-12-10
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFV
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STRUCTURE-BASED DESIGN OF C8-SUBSTITUTED O6-CYCLOHEXYLMETHOXYGUANINE CDK1 AND 2 INHIBITORS.
Descriptor:CYCLIN-DEPENDENT KINASE 2, CYCLIN-A2, 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol, ...
Authors:Carbain, B., Paterson, D.J., Anscombe, E., Campbell, A., Cano, C., Echalier, A., Endicott, J., Golding, B.T., Haggerty, K., Hardcastle, I.R., Jewsbury, P., Newell, D.R., Noble, M.E.M., Roche, C., Wang, L.Z., Griffin, R.
Deposit date:2013-11-19
Release date:2014-12-10
Method:X-RAY DIFFRACTION (2 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFW
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STRUCTURE-BASED DESIGN OF C8-SUBSTITUTED O6-CYCLOHEXYLMETHOXYGUANINE CDK1 AND 2 INHIBITORS.
Descriptor:CYCLIN-DEPENDENT KINASE 2, CYCLIN-A2, 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide
Authors:Carbain, B., Paterson, D.J., Anscombe, E., Campbell, A., Cano, C., Echalier, A., Endicott, J., Golding, B.T., Haggerty, K., Hardcastle, I.R., Jewsbury, P., Newell, D.R., Noble, M.E.M., Roche, C., Wang, L.Z., Griffin, R.
Deposit date:2013-11-19
Release date:2013-12-18
Last modified:2014-02-12
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
4CFX
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STRUCTURE-BASED DESIGN OF C8-SUBSTITUTED O6-CYCLOHEXYLMETHOXYGUANINE CDK1 AND 2 INHIBITORS.
Descriptor:CYCLIN-DEPENDENT KINASE 2, CYCLIN-A2, 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide
Authors:Carbain, B., Paterson, D.J., Anscombe, E., Campbell, A., Cano, C., Echalier, A., Endicott, J., Golding, B.T., Haggerty, K., Hardcastle, I.R., Jewsbury, P., Newell, D.R., Noble, M.E.M., Roche, C., Wang, L.Z., Griffin, R.
Deposit date:2013-11-19
Release date:2014-12-10
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
5LQF
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CDK1/CYCLINB1/CKS2 IN COMPLEX WITH NU6102
Descriptor:Cyclin-dependent kinase 1, G2/mitotic-specific cyclin-B1, Cyclin-dependent kinases regulatory subunit 2, ...
Authors:Coxon, C.R., Anscombe, E., Harnor, S.J., Martin, M.P., Carbain, B.J., Hardcastle, I.R., Harlow, L.K., Korolchuk, S., Matheson, C.J., Noble, M.E., Newell, D.R., Turner, D.M., Sivaprakasam, M., Wang, L.Z., Wong, C., Golding, B.T., Griffin, R.J., Endicott, J.A., Cano, C.
Deposit date:2016-08-17
Release date:2017-01-11
Last modified:2017-03-22
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines.
J. Med. Chem., 60, 2017
5CYI
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CDK2/CYCLIN A COVALENT COMPLEX WITH 6-(CYCLOHEXYLMETHOXY)-N-(4-(VINYLSULFONYL)PHENYL)-9H-PURIN-2-AMINE (NU6300)
Descriptor:Cyclin-dependent kinase 2, Cyclin-A2, 6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine
Authors:Anscombe, E., Meschini, E., Vidal, R.M., Martin, M.P., Staunton, D., Geitmann, M., Danielson, U.H., Stanley, W.A., Wang, L.Z., Reuillon, T., Golding, B.T., Cano, C., Newell, D.R., Noble, M.E.M., Wedge, S.R., Endicott, J.A., Griffin, R.J.
Deposit date:2015-07-30
Release date:2015-09-16
Last modified:2017-08-30
Method:X-RAY DIFFRACTION (2 Å)
Cite:Identification and Characterization of an Irreversible Inhibitor of CDK2.
Chem.Biol., 22, 2015
5N53
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CRYSTAL STRUCTURE OF HUMAN 3-PHOSPHOGLYCERATE DEHYDROGENASE IN COMPLEX WITH N-(3-CHLORO-4-METHOXYPHENYL) ACETAMIDE
Descriptor:D-3-phosphoglycerate dehydrogenase, ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide
Authors:Unterlass, J.E., Basle, A., Blackburn, T.J., Tucker, J., Cano, C., Noble, M.E.M., Curtin, N.J.
Deposit date:2017-02-12
Release date:2017-04-05
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.48 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
5N6C
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CRYSTAL STRUCTURE OF HUMAN 3-PHOSPHOGLYCERATE DEHYDROGENASE IN COMPLEX WITH NAD AND L-TARTRATE
Descriptor:D-3-phosphoglycerate dehydrogenase, L(+)-TARTARIC ACID, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Unterlass, J.E., Basle, A., Tucker, J., Cano, C., Noble, M.E.M., Curtin, N.J.
Deposit date:2017-02-14
Release date:2017-11-22
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural insights into the enzymatic activity and potential substrate promiscuity of human 3-phosphoglycerate dehydrogenase (PHGDH).
Oncotarget, 8, 2017
5NZO
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CRYSTAL STRUCTURE OF HUMAN 3-PHOSPHOGLYCERATE DEHYDROGENASE IN COMPLEX WITH 1-METHYL-3-PHENYL-1H-PYRAZOL-5-AMINE
Descriptor:D-3-phosphoglycerate dehydrogenase, 2-methyl-5-phenyl-pyrazol-3-amine
Authors:Unterlass, J.E., Basle, A., Blackburn, T.J., Tucker, J., Cano, C., Noble, M.E.M., Curtin, N.J.
Deposit date:2017-05-14
Release date:2017-06-14
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (1.29 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
5NZP
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CRYSTAL STRUCTURE OF HUMAN 3-PHOSPHOGLYCERATE DEHYDROGENASE IN COMPLEX WITH 3-HYDROXYBENZISOXAZOLE
Descriptor:D-3-phosphoglycerate dehydrogenase, 1,2-benzoxazol-3-ol
Authors:Unterlass, J.E., Basle, A., Blackburn, T.J., Tucker, J., Cano, C., Noble, M.E.M., Curtin, N.J.
Deposit date:2017-05-14
Release date:2017-06-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
5NZQ
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CRYSTAL STRUCTURE OF HUMAN 3-PHOSPHOGLYCERATE DEHYDROGENASE IN COMPLEX WITH 3-(1,3-OXAZOL-5-YL)ANILINE.
Descriptor:D-3-phosphoglycerate dehydrogenase, 3-(1,3-oxazol-5-yl)aniline
Authors:Unterlass, J.E., Basle, A., Blackburn, T.J., Tucker, J., Cano, C., Noble, M.E.M., Curtin, N.J.
Deposit date:2017-05-14
Release date:2017-06-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
5OFV
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CRYSTAL STRUCTURE OF HUMAN 3-PHOSPHOGLYCERATE DEHYDROGENASE IN COMPLEX WITH 5-FLUORO-2-METHYLBENZOIC ACID
Descriptor:D-3-phosphoglycerate dehydrogenase, 5-fluoranyl-2-methyl-benzoic acid
Authors:Unterlass, J.E., Basle, A., Blackburn, T.J., Tucker, J., Cano, C., Noble, M.E.M., Curtin, N.J.
Deposit date:2017-07-11
Release date:2017-08-16
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
5OFW
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CRYSTAL STRUCTURE OF HUMAN 3-PHOSPHOGLYCERATE DEHYDROGENASE IN COMPLEX WITH 3-CHLORO-4-FLUOROBENZAMIDE
Descriptor:D-3-phosphoglycerate dehydrogenase, 3-chloranyl-4-fluoranyl-benzamide
Authors:Unterlass, J.E., Basle, A., Blackburn, T.J., Tucker, J., Cano, C., Noble, M.E.M., Curtin, N.J.
Deposit date:2017-07-11
Release date:2017-08-16
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
5OFM
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CRYSTAL STRUCTURE OF HUMAN 3-PHOSPHOGLYCERATE DEHYDROGENASE IN COMPLEX WITH 5-AMINO-1-METHYL-1H-INDOLE
Descriptor:D-3-phosphoglycerate dehydrogenase, 1-methylindol-5-amine
Authors:Unterlass, J.E., Basle, A., Blackburn, T.J., Tucker, J., Cano, C., Noble, M.E.M., Curtin, N.J.
Deposit date:2017-07-11
Release date:2017-08-16
Last modified:2018-04-18
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-amino-1-methyl-1H-indole
To be published
5NEV
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CDK2/CYCLIN A IN COMPLEX WITH COMPOUND 73
Descriptor:Cyclin-dependent kinase 2, Cyclin-A2, 4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide
Authors:Coxon, C.R., Anscombe, E., Harnor, S.J., Martin, M.P., Carbain, B., Hardcastle, I.R., Harlow, L.K., Korolchuk, S., Matheson, C.J., Noble, M.E.M., Newell, D.R., Turner, D., Sivaprakasam, M., Wang, L.Z., Wong, C., Golding, B.T., Griffin, R.J., Cano, G.
Deposit date:2017-03-12
Release date:2017-03-29
Method:X-RAY DIFFRACTION (2.97 Å)
Cite:Cyclin-Dependent Kinase (CDK) Inhibitors: Structure-Activity Relationships and Insights into the CDK-2 Selectivity of 6-Substituted 2-Arylaminopurines.
J. Med. Chem., 60, 2017
1W8C
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CO-CRYSTAL STRUCTURE OF 6-CYCLOHEXYLMETHOXY-8-ISOPROPYL-9H-PURIN-2- YLAMINE AND MONOMERIC CDK2
Descriptor:CELL DIVISION PROTEIN KINASE 2, 6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE
Authors:Pratt, D.J., Endicott, J.A., Noble, M.E.M.
Deposit date:2004-09-20
Release date:2006-08-30
Last modified:2019-03-06
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
5M51
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NEK2 BOUND TO ARYLAMINOPURINE COMPOUND 8
Descriptor:Serine/threonine-protein kinase Nek2, 3-[[6-(cyclohexylmethoxy)-9~{H}-purin-2-yl]amino]benzamide
Authors:Bayliss, R., Yeoh, S.
Deposit date:2016-10-20
Release date:2016-11-09
Last modified:2017-05-03
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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