5CYI
 
 | | CDK2/Cyclin A covalent complex with 6-(cyclohexylmethoxy)-N-(4-(vinylsulfonyl)phenyl)-9H-purin-2-amine (NU6300) | | 分子名称: | 6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine, Cyclin-A2, Cyclin-dependent kinase 2 | | 著者 | 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. | | 登録日 | 2015-07-30 | | 公開日 | 2015-09-16 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Identification and Characterization of an Irreversible Inhibitor of CDK2.
Chem.Biol., 22, 2015
|
|
5LQF
 | | CDK1/CyclinB1/CKS2 in complex with NU6102 | | 分子名称: | Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, G2/mitotic-specific cyclin-B1, ... | | 著者 | 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. | | 登録日 | 2016-08-17 | | 公開日 | 2017-01-11 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.06 Å) | | 主引用文献 | 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
|
|
4C34
 | | PKA-S6K1 Chimera with Staurosporine bound | | 分子名称: | CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, GLYCEROL, ... | | 著者 | 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. | | 登録日 | 2013-08-21 | | 公開日 | 2013-10-09 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
|
|
4CFV
 | | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | | 分子名称: | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | | 著者 | 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. | | 登録日 | 2013-11-19 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
|
|
4C36
 | | PKA-S6K1 Chimera with compound 15e (CCT147581) bound | | 分子名称: | 4-[1-(cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, ... | | 著者 | 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. | | 登録日 | 2013-08-21 | | 公開日 | 2013-10-09 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.98 Å) | | 主引用文献 | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
|
|
4C37
 | | PKA-S6K1 Chimera with compound 21a (CCT196539) bound | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(6-bromo-1-ethyl-1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | 著者 | 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. | | 登録日 | 2013-08-21 | | 公開日 | 2013-10-09 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
|
|
4C38
 | | PKA-S6K1 Chimera with compound 21e (CCT239066) bound | | 分子名称: | 4-(1-ethyl-6-methyl-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR PEPTIDE, ... | | 著者 | 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. | | 登録日 | 2013-08-21 | | 公開日 | 2013-10-09 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
|
|
4C35
 | | PKA-S6K1 Chimera with compound 1 (NU1085) bound | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, ... | | 著者 | 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. | | 登録日 | 2013-08-21 | | 公開日 | 2013-10-09 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.19 Å) | | 主引用文献 | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
|
|
4C33
 | | PKA-S6K1 Chimera Apo | | 分子名称: | CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA | | 著者 | 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. | | 登録日 | 2013-08-21 | | 公開日 | 2013-10-09 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | The discovery of potent ribosomal S6 kinase inhibitors by high-throughput screening and structure-guided drug design.
Oncotarget, 4, 2013
|
|
4CFM
 | | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | | 分子名称: | 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | | 著者 | 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. | | 登録日 | 2013-11-18 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
|
|
4CFU
 | | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | | 分子名称: | 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | | 著者 | 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. | | 登録日 | 2013-11-19 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
|
|
4CFN
 | | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | | 分子名称: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine, CYCLIN-A2, ... | | 著者 | 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. | | 登録日 | 2013-11-19 | | 公開日 | 2013-12-18 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | | 主引用文献 | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
|
|
4CFW
 | | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | | 分子名称: | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | | 著者 | 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. | | 登録日 | 2013-11-19 | | 公開日 | 2013-12-18 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (2.45 Å) | | 主引用文献 | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
|
|
4CFX
 | | Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | | 分子名称: | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | | 著者 | 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. | | 登録日 | 2013-11-19 | | 公開日 | 2014-12-10 | | 最終更新日 | 2023-12-20 | | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | | 主引用文献 | 8-Substituted O6-Cyclohexylmethylguanine Cdk2 Inhibitors; Using Structure-Based Inhibitor Design to Optimise an Alternative Binding Mode.
J.Med.Chem., 57, 2014
|
|
5N53
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with N-(3-chloro-4-methoxyphenyl) acetamide | | 分子名称: | D-3-phosphoglycerate dehydrogenase, ~{N}-(3-chloranyl-4-methoxy-phenyl)ethanamide | | 著者 | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | 登録日 | 2017-02-12 | | 公開日 | 2017-04-05 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.48 Å) | | 主引用文献 | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
|
|
5N6C
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with NAD and L-Tartrate | | 分子名称: | D-3-phosphoglycerate dehydrogenase, L(+)-TARTARIC ACID, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | 著者 | Unterlass, J.E, Basle, A, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | 登録日 | 2017-02-14 | | 公開日 | 2017-11-22 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Structural insights into the enzymatic activity and potential substrate promiscuity of human 3-phosphoglycerate dehydrogenase (PHGDH).
Oncotarget, 8, 2017
|
|
5NZQ
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-(1,3-oxazol-5-yl)aniline. | | 分子名称: | 3-(1,3-oxazol-5-yl)aniline, D-3-phosphoglycerate dehydrogenase | | 著者 | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | 登録日 | 2017-05-14 | | 公開日 | 2017-06-14 | | 最終更新日 | 2018-04-04 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
|
|
5NZP
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Hydroxybenzisoxazole | | 分子名称: | 1,2-benzoxazol-3-ol, D-3-phosphoglycerate dehydrogenase | | 著者 | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | 登録日 | 2017-05-14 | | 公開日 | 2017-06-14 | | 最終更新日 | 2019-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
|
|
5OFV
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-fluoro-2-methylbenzoic acid | | 分子名称: | 5-fluoranyl-2-methyl-benzoic acid, D-3-phosphoglycerate dehydrogenase | | 著者 | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | 登録日 | 2017-07-11 | | 公開日 | 2017-08-16 | | 最終更新日 | 2019-07-10 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
|
|
5NZO
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 1-methyl-3-phenyl-1H-pyrazol-5-amine | | 分子名称: | 2-methyl-5-phenyl-pyrazol-3-amine, D-3-phosphoglycerate dehydrogenase | | 著者 | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | 登録日 | 2017-05-14 | | 公開日 | 2017-06-14 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | | 主引用文献 | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
|
|
5OFW
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Chloro-4-fluorobenzamide | | 分子名称: | 3-chloranyl-4-fluoranyl-benzamide, D-3-phosphoglycerate dehydrogenase | | 著者 | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | 登録日 | 2017-07-11 | | 公開日 | 2017-08-16 | | 最終更新日 | 2019-07-10 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Validating and enabling phosphoglycerate dehydrogenase (PHGDH) as a target for fragment-based drug discovery in PHGDH-amplified breast cancer.
Oncotarget, 9, 2018
|
|
5OFM
 | | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-amino-1-methyl-1H-indole | | 分子名称: | 1-methylindol-5-amine, D-3-phosphoglycerate dehydrogenase | | 著者 | Unterlass, J.E, Basle, A, Blackburn, T.J, Tucker, J, Cano, C, Noble, M.E.M, Curtin, N.J. | | 登録日 | 2017-07-11 | | 公開日 | 2017-08-16 | | 最終更新日 | 2018-04-18 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-amino-1-methyl-1H-indole
To be published
|
|
1W8C
 | |
5NEV
 | | CDK2/Cyclin A in complex with compound 73 | | 分子名称: | 4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide, Cyclin-A2, Cyclin-dependent kinase 2 | | 著者 | 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. | | 登録日 | 2017-03-12 | | 公開日 | 2017-03-29 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.97 Å) | | 主引用文献 | 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
|
|
6Q4B
 | | CDK2 in complex with FragLite13 | | 分子名称: | 5-bromanylpyrimidine, Cyclin-dependent kinase 2 | | 著者 | Wood, D.J, Martin, M.P, Noble, M.E.M. | | 登録日 | 2018-12-05 | | 公開日 | 2019-03-20 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | FragLites-Minimal, Halogenated Fragments Displaying Pharmacophore Doublets. An Efficient Approach to Druggability Assessment and Hit Generation.
J.Med.Chem., 62, 2019
|
|
