5NZP
| Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Hydroxybenzisoxazole | Descriptor: | 1,2-benzoxazol-3-ol, D-3-phosphoglycerate dehydrogenase | 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: | 2024-05-08 | 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
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5OFV
| Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-fluoro-2-methylbenzoic acid | Descriptor: | 5-fluoranyl-2-methyl-benzoic acid, D-3-phosphoglycerate dehydrogenase | 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: | 2024-05-08 | 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
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5NZO
| Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 1-methyl-3-phenyl-1H-pyrazol-5-amine | Descriptor: | 2-methyl-5-phenyl-pyrazol-3-amine, D-3-phosphoglycerate dehydrogenase | 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: | 2024-01-17 | 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
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5OFW
| Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-Chloro-4-fluorobenzamide | Descriptor: | 3-chloranyl-4-fluoranyl-benzamide, D-3-phosphoglycerate dehydrogenase | 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: | 2024-05-08 | 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
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4C34
| PKA-S6K1 Chimera with Staurosporine bound | Descriptor: | CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT ALPHA, CAMP-DEPENDENT PROTEIN KINASE INHIBITOR ALPHA, GLYCEROL, ... | 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: | 2023-12-20 | 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
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4C36
| PKA-S6K1 Chimera with compound 15e (CCT147581) bound | Descriptor: | 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, ... | 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: | 2023-12-20 | 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
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4C37
| PKA-S6K1 Chimera with compound 21a (CCT196539) bound | Descriptor: | (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, ... | 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: | 2023-12-20 | 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
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5OFM
| Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 5-amino-1-methyl-1H-indole | Descriptor: | 1-methylindol-5-amine, D-3-phosphoglycerate dehydrogenase | 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: | 2024-05-08 | 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
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5CYI
| CDK2/Cyclin A covalent complex with 6-(cyclohexylmethoxy)-N-(4-(vinylsulfonyl)phenyl)-9H-purin-2-amine (NU6300) | Descriptor: | 6-(cyclohexylmethoxy)-N-[4-(ethylsulfonyl)phenyl]-9H-purin-2-amine, Cyclin-A2, Cyclin-dependent kinase 2 | 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: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Identification and Characterization of an Irreversible Inhibitor of CDK2. Chem.Biol., 22, 2015
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5LQF
| CDK1/CyclinB1/CKS2 in complex with NU6102 | Descriptor: | Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, G2/mitotic-specific cyclin-B1, ... | 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: | 2024-01-10 | 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
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5N53
| 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: | 2024-01-17 | 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
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5N6C
| 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: | 2024-01-17 | 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
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5NZQ
| Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with 3-(1,3-oxazol-5-yl)aniline. | Descriptor: | 3-(1,3-oxazol-5-yl)aniline, D-3-phosphoglycerate dehydrogenase | 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: | 2024-05-08 | 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
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4CFN
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, 6-(cyclohexylmethoxy)-8-(trifluoromethyl)-9H-purin-2-amine, CYCLIN-A2, ... | 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: | 2023-12-20 | 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
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4C38
| PKA-S6K1 Chimera with compound 21e (CCT239066) bound | Descriptor: | 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, ... | 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: | 2023-12-20 | 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
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4CFW
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylbenzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | 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: | 2023-12-20 | 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
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4CFU
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 3-[2-azanyl-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methyl-benzoic acid, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | 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 | Last modified: | 2023-12-20 | 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
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4CFX
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | 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 | Last modified: | 2023-12-20 | 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
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4CFV
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]-2-methylphenol, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2, ... | 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 | Last modified: | 2023-12-20 | 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
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4CFM
| Structure-based design of C8-substituted O6-cyclohexylmethoxyguanine CDK1 and 2 inhibitors. | Descriptor: | 6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine, CYCLIN-A2, CYCLIN-DEPENDENT KINASE 2 | 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 | Last modified: | 2023-12-20 | 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
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4C33
| 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: | 2023-12-20 | 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
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4C35
| PKA-S6K1 Chimera with compound 1 (NU1085) bound | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide, CAMP-DEPENDENT PROTEIN KINASE CATALYTIC SUBUNIT 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: | 2023-12-20 | 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
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1W8C
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5NEV
| CDK2/Cyclin A in complex with compound 73 | Descriptor: | 4-[[6-(3-phenylphenyl)-7~{H}-purin-2-yl]amino]benzenesulfonamide, Cyclin-A2, Cyclin-dependent kinase 2 | 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 | Last modified: | 2024-01-17 | 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
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7ZFS
| BRD4 in complex with FragLite32 | Descriptor: | 1,2-ETHANEDIOL, 4-bromanyl-1,2-dimethoxy-benzene, Bromodomain-containing protein 4, ... | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-04-01 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions. J.Med.Chem., 65, 2022
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