7Z9W
| BRD4 in complex with FragLite1 | Descriptor: | 4-bromo-1H-pyrazole, GLYCEROL, Isoform C of Bromodomain-containing protein 4 | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-03-21 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (0.988 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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7ZA8
| BRD4 in complex with FragLite6 | Descriptor: | 4-bromanyl-1~{H}-pyridin-2-one, Isoform C of Bromodomain-containing protein 4 | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | Deposit date: | 2022-03-22 | Release date: | 2022-12-07 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.04 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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5VCV
| CRYSTAL STRUCTURE OF HUMAN MYT1 KINASE DOMAIN IN COMPLEX WITH Dasatinib | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase, ... | Authors: | Zhu, J.-Y, Martin, M.P, Schonbrunn, E. | Deposit date: | 2017-04-01 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.92 Å) | Cite: | Structural Basis of Wee Kinases Functionality and Inactivation by Diverse Small Molecule Inhibitors. J. Med. Chem., 60, 2017
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7ZPC
| CDK2 in complex 9K-DOS | Descriptor: | Cyclin-dependent kinase 2, ~{N}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide | Authors: | Watt, J.E, Martin, M.P, Noble, M.E.N. | Deposit date: | 2022-04-27 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Build-Couple-Transform: A Paradigm for Lead-like Library Synthesis with Scaffold Diversity. J.Med.Chem., 65, 2022
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6GU6
| CDK1/Cks2 in complex with Dinaciclib | Descriptor: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium, Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2 | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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6GU4
| CDK1/CyclinB/Cks2 in complex with CGP74514A | Descriptor: | Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, G2/mitotic-specific cyclin-B1, ... | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.73 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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6GUH
| CDK2 in complex with AZD5438 | Descriptor: | 1,2-ETHANEDIOL, 4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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6GUC
| CDK2/CyclinA in complex with SU9516 | Descriptor: | (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE, Cyclin-A2, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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6GUK
| CDK2 in complex with CGP74514A | Descriptor: | Cyclin-dependent kinase 2, ~{N}2-[(1~{R},2~{S})-2-azanylcyclohexyl]-~{N}6-(3-chlorophenyl)-9-ethyl-purine-2,6-diamine | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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6GU2
| CDK1/CyclinB/Cks2 in complex with Flavopiridol | Descriptor: | 2-(2-chlorophenyl)-8-[(3~{R},4~{R})-1-methyl-3-oxidanyl-piperidin-4-yl]-5,7-bis(oxidanyl)chromen-4-one, Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, ... | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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6GUB
| CDK2/CyclinA in complex with Flavopiridol | Descriptor: | 2-(2-chlorophenyl)-8-[(3~{R},4~{R})-1-methyl-3-oxidanyl-piperidin-4-yl]-5,7-bis(oxidanyl)chromen-4-one, Cyclin-A2, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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6GU3
| CDK1/CyclinB/Cks2 in complex with AZD5438 | Descriptor: | 4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine, Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2, ... | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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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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7ZFZ
| BRD4 in complex with PepLite-Val | Descriptor: | (2R)-2-acetamido-N-(3-bromanylprop-2-ynyl)-3-methyl-butanamide, Bromodomain-containing protein 4, GLYCEROL | 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 (1.08 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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7ZFV
| BRD4 in complex with PepLite-Ala | Descriptor: | (2~{S})-2-acetamido-~{N}-(3-bromanylprop-2-ynyl)propanamide, Bromodomain-containing protein 4, GLYCEROL | 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 (1.37 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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7ZFY
| BRD4 in complex with PepLite-Gly | Descriptor: | 2-acetamido-N-(3-bromanylprop-2-ynyl)ethanamide, Bromodomain-containing protein 4, GLYCEROL | 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 (1.15 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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7ZFO
| BRD4 in complex with FragLite28 | Descriptor: | 4-bromo-1-(2-hydroxyethyl)pyridin-2(1H)-one, GLYCEROL, Isoform C of 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 (1.09 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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7ZFN
| BRD4 in complex with FragLite24 | Descriptor: | 4-bromanyl-2-oxidanyl-benzoic acid, Bromodomain-containing protein 4, GLYCEROL | 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 (1.12 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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7ZFT
| BRD4 in complex with FragLite33 | Descriptor: | 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL | 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 (1.28 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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7ZG1
| BRD4 in complex with PepLite-Tyr | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide | 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 (1.16 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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7ZFU
| BRD4 in complex with PepLite-Pro | Descriptor: | (2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, GLYCEROL | 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 (1.29 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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7ZG2
| BRD4 in complex with Acetyl-Lys | Descriptor: | (2S)-2,6-diacetamido-N-methyl-hexanamide, Bromodomain-containing protein 4, GLYCEROL | 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 (1.18 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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6GUF
| CDK2/CyclinA in complex with CGP74514A | Descriptor: | Cyclin-A2, Cyclin-dependent kinase 2, N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ETHYL-9H-PURINE-2,6-DIAMINE | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.65 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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6GU7
| CDK1/Cks2 in complex with AZD5438 | Descriptor: | 4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine, Cyclin-dependent kinase 1, Cyclin-dependent kinases regulatory subunit 2 | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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6GUE
| CDK2/CyclinA in complex with AZD5438 | Descriptor: | 4-(2-methyl-3-propan-2-yl-imidazol-4-yl)-~{N}-(4-methylsulfonylphenyl)pyrimidin-2-amine, Cyclin-A2, Cyclin-dependent kinase 2 | Authors: | Wood, D.J, Korolchuk, S, Tatum, N.J, Wang, L.Z, Endicott, J.A, Noble, M.E.M, Martin, M.P. | Deposit date: | 2018-06-19 | Release date: | 2018-12-05 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol, 26, 2019
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