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5EQP
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BU of 5eqp by Molmil
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
5EQE
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BU of 5eqe by Molmil
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
7NB1
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BU of 7nb1 by Molmil
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
7NB3
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BU of 7nb3 by Molmil
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
7NB2
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BU of 7nb2 by Molmil
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
4BR3
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BU of 4br3 by Molmil
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
4CG8
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BU of 4cg8 by Molmil
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
6YXS
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BU of 6yxs by Molmil
Crystal structure of the apo form of choline kinase from Plasmodium falciparum
Descriptor: Choline kinase, GLYCEROL, MAGNESIUM ION, ...
Authors:Torretta, A, Parisini, E.
Deposit date:2020-05-03
Release date:2020-08-05
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal Structure of the Apo and the ADP-Bound Form of Choline Kinase from Plasmodium falciparum
Crystals, 2020
7A04
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BU of 7a04 by Molmil
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
7A06
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BU of 7a06 by Molmil
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
6YXT
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BU of 6yxt by Molmil
Crystal structure of the ADP-bound form of choline kinase from Plasmodium falciparum
Descriptor: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Choline kinase, ...
Authors:Torretta, A, Parisini, E.
Deposit date:2020-05-03
Release date:2020-08-05
Last modified:2024-01-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal Structure of the Apo and the ADP-Bound Form of Choline Kinase from Plasmodium falciparum
Crystals, 2020
3DXQ
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BU of 3dxq by Molmil
Crystal structure of choline/ethanolamine kinase family protein (NP_106042.1) from MESORHIZOBIUM LOTI at 2.55 A resolution
Descriptor: choline/ethanolamine kinase family protein
Authors:Joint Center for Structural Genomics (JCSG)
Deposit date:2008-07-24
Release date:2008-08-05
Last modified:2023-02-01
Method:X-RAY DIFFRACTION (2.55 Å)
Cite:Crystal structure of choline/ethanolamine kinase family protein (NP_106042.1) from MESORHIZOBIUM LOTI at 2.55 A resolution
To be published
3FEG
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BU of 3feg by Molmil
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
3F2R
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BU of 3f2r by Molmil
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
3FI8
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BU of 3fi8 by Molmil
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
3G15
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BU of 3g15 by Molmil
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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