4DIT
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4DGM
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![BU of 4dgm by Molmil](/molmil-images/mine/4dgm) | Crystal Structure of maize CK2 in complex with the inhibitor apigenin | Descriptor: | 1,2-ETHANEDIOL, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one, Casein kinase II subunit alpha, ... | Authors: | Lolli, G, Mazzorana, M, Battistutta, R. | Deposit date: | 2012-01-26 | Release date: | 2012-08-01 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Inhibition of protein kinase CK2 by flavonoids and tyrphostins. A structural insight. Biochemistry, 51, 2012
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4DLI
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![BU of 4dli by Molmil](/molmil-images/mine/4dli) | Human p38 MAP kinase in complex with RL87 | Descriptor: | Mitogen-activated protein kinase 14, N~4~-cyclopropyl-2-phenylquinazoline-4,7-diamine | Authors: | Gruetter, C, Getlik, M, Simard, J.R, Rauh, D. | Deposit date: | 2012-02-06 | Release date: | 2013-01-23 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Fluorophore labeled kinase detects ligands that bind within the MAPK insert of p38alpha kinase. Plos One, 7, 2012
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6VPL
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6VRV
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![BU of 6vrv by Molmil](/molmil-images/mine/6vrv) | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model | Descriptor: | 4-chloro-1-{(1S)-1-[(3S)-3-fluoropyrrolidin-3-yl]ethyl}-3-methyl-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, GLYCEROL, Serine/threonine-protein kinase pim-1 | Authors: | Barberis, C.E, Batchelor, J.D, Liu, J. | Deposit date: | 2020-02-10 | Release date: | 2020-11-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model. Bioorg.Med.Chem.Lett., 30, 2020
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6VVG
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![BU of 6vvg by Molmil](/molmil-images/mine/6vvg) | Structure of the Cydia pomonella Granulovirus kinase, PK-1 | Descriptor: | ADENOSINE MONOPHOSPHATE, Arginine kinase | Authors: | Oliver, M.R, Horne, C.R, Keown, J.R, Murphy, J.M, Metcalf, P. | Deposit date: | 2020-02-17 | Release date: | 2021-02-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | Granulovirus PK-1 kinase activity relies on a side-to-side dimerization mode centered on the regulatory alpha C helix. Nat Commun, 12, 2021
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6VZH
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![BU of 6vzh by Molmil](/molmil-images/mine/6vzh) | Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to LDSM311 | Descriptor: | (7~{R})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-5,7-dimethyl-8-prop-2-ynyl-7~{H}-pteridin-6-one, 1,2-ETHANEDIOL, SULFATE ION, ... | Authors: | dos Reis, C.V, Dutra, L.A, Gama, F, Ferreira, M, Mascarello, A, Azevedo, H, Guimaraes, C, Massirer, K.B, Arruda, P, Edwards, A.M, Counago, R.M, Structural Genomics Consortium (SGC) | Deposit date: | 2020-02-28 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Structure of Human Vaccinia-related Kinase 1 (VRK1) Bound to LDSM311 To be Published
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6VRF
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![BU of 6vrf by Molmil](/molmil-images/mine/6vrf) | ADP bound TTBK2 kinase domain | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, GLYCEROL, MAGNESIUM ION, ... | Authors: | Chodaparambil, J.V, Marcotte, D.J. | Deposit date: | 2020-02-07 | Release date: | 2020-06-03 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Mechanisms of Regulation and Diverse Activities of Tau-Tubulin Kinase (TTBK) Isoforms. Cell Mol Neurobiol, 41, 2021
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6VRU
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![BU of 6vru by Molmil](/molmil-images/mine/6vru) | PIM-inhibitor complex 1 | Descriptor: | 3,4-dichloro-2-cyclopropyl-1-[(piperidin-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide, ACETATE ION, IMIDAZOLE, ... | Authors: | Barberis, C.E, Batchelor, J.D, Mechin, I, Liu, J. | Deposit date: | 2020-02-10 | Release date: | 2020-11-04 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.07 Å) | Cite: | Discovery of SARxxxx92, a pan-PIM kinase inhibitor, efficacious in a KG1 tumor model. Bioorg.Med.Chem.Lett., 30, 2020
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6VPH
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6VPJ
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7RWE
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![BU of 7rwe by Molmil](/molmil-images/mine/7rwe) | Crystal structure of CDK2 liganded with compound GPHR787 | Descriptor: | 5-nitro-2-[(3-phenylpropyl)amino]benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-19 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7RWF
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![BU of 7rwf by Molmil](/molmil-images/mine/7rwf) | Crystal structure of CDK2 in complex with TW8672 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-19 | Release date: | 2022-08-24 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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7RXO
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![BU of 7rxo by Molmil](/molmil-images/mine/7rxo) | Crystal structure of CDK2 liganded with compound WN333 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(methoxycarbonyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-08-23 | Release date: | 2022-08-31 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7S4T
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![BU of 7s4t by Molmil](/molmil-images/mine/7s4t) | Crystal structure of CDK2 liganded with compound EF2252 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-09 | Release date: | 2022-09-21 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7S25
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![BU of 7s25 by Molmil](/molmil-images/mine/7s25) | ROCK1 IN COMPLEX WITH LIGAND G4998 | Descriptor: | 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide, CHLORIDE ION, Rho-associated protein kinase 1 | Authors: | Ganichkin, O, Harris, S.F, Steinbacher, S. | Deposit date: | 2021-09-03 | Release date: | 2022-10-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.337 Å) | Cite: | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
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7S26
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![BU of 7s26 by Molmil](/molmil-images/mine/7s26) | ROCK1 IN COMPLEX WITH LIGAND G5018 | Descriptor: | 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Rho-associated protein kinase 1 | Authors: | Ganichkin, O, Harris, S.F, Steinbacher, S. | Deposit date: | 2021-09-03 | Release date: | 2022-10-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.744 Å) | Cite: | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
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7SA0
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![BU of 7sa0 by Molmil](/molmil-images/mine/7sa0) | Crystal structure of CDK2 liganded with compound EF4195 | Descriptor: | 1,2-ETHANEDIOL, 2-{[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-21 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2) To Be Published
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7S9X
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![BU of 7s9x by Molmil](/molmil-images/mine/7s9x) | Crystal structure of CDK2 liganded with compound WN378 | Descriptor: | 2-[(9H-carbazol-3-yl)amino]-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-21 | Release date: | 2022-10-05 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Development of selective allosteric inhibitors of cyclin-dependent kinase 2 (CDK2) To Be Published
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7S84
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![BU of 7s84 by Molmil](/molmil-images/mine/7s84) | Crystal structure of CDK2 liganded with compound TW8972 | Descriptor: | 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-17 | Release date: | 2022-09-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of allosteric and selective CDK2 inhibitors for contraception with negative cooperativity to cyclin binding. Nat Commun, 14, 2023
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7S7A
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![BU of 7s7a by Molmil](/molmil-images/mine/7s7a) | Crystal structure of CDK2 liganded with compound EF3019 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(2H-indazol-3-yl)ethyl]amino}-5-(trifluoromethyl)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-15 | Release date: | 2022-09-28 | Last modified: | 2024-04-10 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7S85
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![BU of 7s85 by Molmil](/molmil-images/mine/7s85) | Crystal structure of CDK2 liganded with compound WN316 | Descriptor: | 1,2-ETHANEDIOL, 2-{[2-(1H-indol-3-yl)ethyl]amino}-5-(trifluoromethoxy)benzoic acid, Cyclin-dependent kinase 2 | Authors: | Sun, L, Schonbrunn, E. | Deposit date: | 2021-09-17 | Release date: | 2022-09-28 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Screening through Lead Optimization of High Affinity, Allosteric Cyclin-Dependent Kinase 2 (CDK2) Inhibitors as Male Contraceptives That Reduce Sperm Counts in Mice. J.Med.Chem., 66, 2023
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7S6U
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7S48
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7S6V
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