5EQP
 
 | | Crystal structure of choline kinase alpha-1 bound by 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline (compound 37) | | Descriptor: | 6-[(4-methyl-1,4-diazepan-1-yl)methyl]quinoline, Choline kinase alpha | | Authors: | Zhou, T, Zhu, X, Dalgarno, D.C. | | Deposit date: | 2015-11-13 | | Release date: | 2016-01-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
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5EQE
 | | Crystal structure of choline kinase alpha-1 bound by [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine (compound 11) | | Descriptor: | Choline kinase alpha, [4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanamine | | Authors: | Zhou, T, Zhu, X, Dalgarno, D.C. | | Deposit date: | 2015-11-12 | | Release date: | 2016-01-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
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7NB1
 | | Crystal structure of human choline alpha in complex with an inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide, Choline kinase alpha | | Authors: | Casale, E, Fasolini, M. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
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7NB3
 | | Crystal structure of human choline alpha in complex with an inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-pyridin-4-yl-purin-9-yl)-~{N}-(3-methoxyphenyl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | | Authors: | Casale, E, Fasolini, M. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
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7NB2
 | | Crystal structure of human choline alpha in complex with an inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-azanyl-2-chloranyl-purin-9-yl)-~{N}-(4-methyl-1,3-thiazol-2-yl)cyclohexane-1-carboxamide, Choline kinase alpha, ... | | Authors: | Casale, E, Fasolini, M. | | Deposit date: | 2021-01-25 | | Release date: | 2021-10-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
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4BR3
 | | Determination of potential scaffolds for human choline kinase alpha 1 by chemical deconvolution studies | | Descriptor: | 1-((4'-((6-amino-3H-purin-3-yl)methyl)biphenyl-4-yl)methyl)-4-(dimethylamino)pyridinium, 3-benzyladenine, CHOLINE KINASE ALPHA, ... | | Authors: | Sahun-Roncero, M, Rubio-Ruiz, B, Conejo-Garcia, A, Velazquez-Campoy, A, Entrena, A, Hurtado-Guerrero, R. | | Deposit date: | 2013-06-03 | | Release date: | 2013-06-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Determination of Potential Scaffolds for Human Choline Kinase Alpha 1 by Chemical Deconvolution Studies
Chembiochem, 14, 2013
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4CG8
 | | Human choline kinase a1 in complex with compound 14 | | Descriptor: | 1-benzyl-4-(dimethylamino)pyridinium, 4-[(4-chlorophenyl)(methyl)amino]-1-{4-[4-(4-{[4-(dimethylamino)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium, CHOLINE KINASE ALPHA | | Authors: | Rubio-Ruiz, B, Figuerola-Conchas, A, Entrena-Guadix, A, Hurtado-Guerrero, R, Conejo-Garcia, A. | | Deposit date: | 2013-11-21 | | Release date: | 2014-01-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Discovery of a New Binding Site on Human Choline Kinase A1: Design, Synthesis, Crystallographic Studies and Biological Evaluation of Asymmetrical Bispyridinium Derivatives
J.Med.Chem., 57, 2014
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6YXS
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7A04
 | | Structure of human CKa1 in complex with compound b | | Descriptor: | 1,2-ETHANEDIOL, 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium, Choline kinase alpha | | Authors: | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | | Deposit date: | 2020-08-06 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.
Eur.J.Med.Chem., 207, 2020
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7A06
 | | Structure of human CKa1 in complex with compound o | | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine, Choline kinase alpha | | Authors: | Serran-Aguilera, L, Mariotto, E, Rubbini, G, Castro Navas, F.C, Marco, C, Carrasco-Jimenez, M.P, Ballarotto, M, Macchiarulo, A, Hurtado-Guerrero, R, Viola, G, Lopez-Cara, L.C. | | Deposit date: | 2020-08-06 | | Release date: | 2020-09-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.
Eur.J.Med.Chem., 207, 2020
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6YXT
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3DXQ
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3FEG
 | | Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide | | Descriptor: | (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium, ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Hong, B.S, Tempel, W, Rabeh, W.M, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-11-29 | | Release date: | 2008-12-23 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.302 Å) | | Cite: | Crystal structures of human choline kinase isoforms in complex with hemicholinium-3: single amino acid near the active site influences inhibitor sensitivity.
J.Biol.Chem., 285, 2010
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3F2R
 | | Crystal structure of human choline kinase alpha in complex with hemicholinium-3 | | Descriptor: | (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium), Choline kinase alpha, UNKNOWN ATOM OR ION | | Authors: | Hong, B, Tempel, W, Rabeh, W.M, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-10-30 | | Release date: | 2008-11-11 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.35 Å) | | Cite: | Crystal structure of human choline kinase alpha in complex with hemicholinium-3
To be Published
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3FI8
 | | Crystal structure of choline kinase from Plasmodium Falciparum, PF14_0020 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Choline kinase, MAGNESIUM ION, ... | | Authors: | Wernimont, A.K, Pizarro, J.C, Artz, J.D, Amaya, M.F, Xiao, T, Lew, J, Wasney, G, Senesterra, G, Kozieradzki, I, Cossar, D, Vedadi, M, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Hui, R, Hills, T, Structural Genomics Consortium (SGC) | | Deposit date: | 2008-12-11 | | Release date: | 2009-02-10 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Crystal structure of choline kinase from Plasmodium Falciparum, PF14_0020
TO BE PUBLISHED
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3G15
 | | Crystal structure of human choline kinase alpha in complex with hemicholinium-3 and ADP | | Descriptor: | (2S,2'S)-2,2'-biphenyl-4,4'-diylbis(2-hydroxy-4,4-dimethylmorpholin-4-ium), ADENOSINE-5'-DIPHOSPHATE, Choline kinase alpha, ... | | Authors: | Hong, B.S, Tempel, W, Rabeh, W.M, MacKenzie, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Bochkarev, A, Park, H.W, Structural Genomics Consortium (SGC) | | Deposit date: | 2009-01-29 | | Release date: | 2009-02-10 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structures of human choline kinase isoforms in complex with hemicholinium-3: single amino acid near the active site influences inhibitor sensitivity.
J.Biol.Chem., 285, 2010
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