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5FUT
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BU of 5fut by Molmil
Human choline kinase a1 in complex with compound 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin- 1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium (compound BR25)
Descriptor: 1,2-ETHANEDIOL, 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium, CHOLINE KINASE ALPHA
Authors:Serran-Aguilera, L, Denton, H, Rubio-Ruiz, B, Lopez-Gutierrez, B, Entrena, A, Izquierdo, L, Smith, T.K, Conejo-Garcia, A, Hurtado-Guerrero, R.
Deposit date:2016-01-29
Release date:2016-09-21
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Plasmodium Falciparum Choline Kinase Inhibition Leads to a Major Decrease in Phosphatidylethanolamine Causing Parasite Death.
Sci.Rep., 6, 2016
5FTG
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Human choline kinase a1 in complex with compound 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1- yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N- dimethyl-pyridin-4-amine (compound 10a)
Descriptor: 1,2-ETHANEDIOL, 1-[[4-[2-[4-[[4-(dimethylamino)pyridin-1-yl]methyl]phenoxy]ethoxy]phenyl]methyl]-N,N-dimethyl-pyridin-4-amine, CHOLINE KINASE ALPHA
Authors:Schiaffino-Ortega, S, Baglioni, E, Mariotto, E, Bortolozzi, R, Serran-Aguilera, L, Rios-Marco, P, Carrasco-Jimenez, M.P, Gallo, M.A, Hurtado-Guerrero, R, Marco, C, Basso, G, Viola, G, Entrena, A, Lopez-Cara, L.C.
Deposit date:2016-01-13
Release date:2016-03-23
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Design, Synthesis, Crystallization and Biological Evaluation of New Symmetrical Biscationic Compounds as Selective Inhibitors of Human Choline Kinase Alpha1 (Chokalpha1)
Sci.Rep., 6, 2016
2QG7
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BU of 2qg7 by Molmil
Plasmodium vivax ethanolamine kinase Pv091845
Descriptor: SULFATE ION, ethanolamine kinase Pv091845
Authors:Lunin, V.V, Wernimont, A.K, Mulichak, A, Lew, J, Wasney, G, Senisterra, G, Kozieradzki, I, Vedadi, M, Bochkarev, A, Arrowsmith, C.H, Sundstrom, M, Weigelt, J, Edwards, A.E, Hui, R, Hills, T, Artz, J, Xiao, T, Structural Genomics Consortium (SGC)
Deposit date:2007-06-28
Release date:2007-07-24
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.407 Å)
Cite:Plasmodium vivax ethanolamine kinase Pv091845
TO BE PUBLISHED
6WHP
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BU of 6whp by Molmil
Structure of Choline kinase from Cryptococcus neoformans var. grubii serotype A
Descriptor: 1,2-ETHANEDIOL, CHLORIDE ION, Choline kinase
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2020-04-08
Release date:2020-04-22
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Structure of Choline kinase from Cryptococcus neoformans var. grubii serotype A
to be published
5W6O
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BU of 5w6o by Molmil
Choline Kinase Alpha in Complex with TCD-717
Descriptor: 1,1'-[[1,1'-biphenyl]-4,4'-diylbis(methylene)]bis{4-[(4-chlorophenyl)(methyl)amino]quinolin-1-ium}, 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ...
Authors:Kall, S.K, Lavie, A.
Deposit date:2017-06-16
Release date:2018-02-14
Last modified:2019-12-11
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Identification of a Unique Inhibitor-Binding Site on Choline Kinase alpha.
Biochemistry, 57, 2018
1NW1
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BU of 1nw1 by Molmil
Crystal Structure of Choline Kinase
Descriptor: CALCIUM ION, Choline kinase (49.2 kD)
Authors:Peisach, D, Gee, P, Kent, C, Xu, Z.
Deposit date:2003-02-05
Release date:2003-06-10
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:The Crystal Structure of Choline Kinase Reveals a Eukaryotic Protein Kinase Fold
Structure, 11, 2003
4DA5
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BU of 4da5 by Molmil
Choline Kinase alpha acts through a double-displacement kinetic mechanism involving enzyme isomerisation, as determined through enzyme and inhibitor kinetics and structural biology
Descriptor: (3R)-1-azabicyclo[2.2.2]oct-3-yl[bis(5-chlorothiophen-2-yl)]methanol, Choline kinase alpha, SULFATE ION
Authors:Brown, K, Hudson, C, Charlton, P, Pollard, J.
Deposit date:2012-01-12
Release date:2013-04-17
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Kinetic and mechanistic characterisation of Choline Kinase-alpha.
Biochim.Biophys.Acta, 1834, 2013
5AFV
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Pharmacophore-based virtual screening to discover new active compounds for human choline kinase alpha1.
Descriptor: 1,2-ETHANEDIOL, 1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium, CHOLINE KINASE ALPHA
Authors:Serran-Aguilera, L, Nuti, R, Lopez-Cara, L.C, Gallo Mezo, M.A, Macchiarulo, A, Entrena, A, Hurtado-Guerrero, R.
Deposit date:2015-01-26
Release date:2015-03-18
Last modified:2024-01-10
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Pharmacophore-Based Virtual Screening to Discover New Active Compounds for Human Choline Kinase Alpha1
Mol Inform, 34, 2015
3C5I
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BU of 3c5i by Molmil
Crystal structure of Plasmodium knowlesi choline kinase, PKH_134520
Descriptor: CALCIUM ION, CHOLINE ION, Choline kinase, ...
Authors:Wernimont, A.K, Hills, 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, Artz, J.D, Xiao, T, Structural Genomics Consortium (SGC)
Deposit date:2008-01-31
Release date:2008-02-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structure of Plasmodium knowlesi choline kinase, PKH_134520.
To be Published
4CG9
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BU of 4cg9 by Molmil
Human choline kinase a1 in complex with compound 12
Descriptor: CHOLINE KINASE ALPHA, N,N-dimethyl-1-[(4-phenylphenyl)methyl]pyridin-1-ium-4-amine
Authors:Rubio-Ruiz, B, Figuerola-Conchas, A, Ramos-Torrecillas, J, Capitan-Canadas, F, Rios-Marco, P, Carrasco, M.P, Gallo, M.A, Espinosa, A, Marco, C, Concepcion, C, 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 (1.83 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
4CGA
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BU of 4cga by Molmil
Human choline kinase a1 in complex with compound 5
Descriptor: CHOLINE KINASE ALPHA, N,N-dimethyl-1-[[4-(2-phenylethyl)phenyl]methyl]pyridin-1-ium-4-amine
Authors:Rubio-Ruiz, B, Figuerola-Conchas, A, Ramos-Torrecillas, J, Capitan-Canadas, F, Rios-Marco, P, Carrasco, M.P, Gallo, M.A, Espinosa, A, Marco, C, Concepcion, C, 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 (1.74 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
2I7Q
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BU of 2i7q by Molmil
Crystal structure of Human Choline Kinase A
Descriptor: CHLORIDE ION, Choline kinase alpha, UNKNOWN ATOM OR ION
Authors:Rabeh, W.M, Tempel, W, Nedyalkova, L, Wasney, G, Landry, R, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC)
Deposit date:2006-08-31
Release date:2006-09-12
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of Human Choline Kinase A
To be Published
3LQ3
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BU of 3lq3 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:2010-02-08
Release date:2010-05-05
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (1.42 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
2IG7
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BU of 2ig7 by Molmil
Crystal structure of Human Choline Kinase B
Descriptor: Choline/ethanolamine kinase, UNKNOWN ATOM OR ION
Authors:Rabeh, W.M, Tempel, W, Nedyalkova, L, Wasney, G, Landry, R, Vedadi, M, Arrowsmith, C.H, Edwards, A.M, Sundstrom, M, Weigelt, J, Bochkarev, A, Park, H, Structural Genomics Consortium (SGC)
Deposit date:2006-09-22
Release date:2006-10-10
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of Human Choline Kinase B
To be Published
3MES
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BU of 3mes by Molmil
Crystal structure of choline kinase from Cryptosporidium parvum Iowa II, cgd3_2030
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Choline kinase, DECAMETHONIUM ION, ...
Authors:Qiu, W, Wernimont, A, Hills, T, Lew, J, Artz, J.D, Xiao, T, Allali-Hassani, A, Vedadi, M, Kozieradzki, I, Cossar, D, Bountra, C, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Hui, R, Ma, D, Structural Genomics Consortium (SGC)
Deposit date:2010-03-31
Release date:2010-04-07
Last modified:2023-09-06
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Crystal structure of choline kinase from Cryptosporidium parvum Iowa II, cgd3_2030
TO BE PUBLISHED
8BI5
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BU of 8bi5 by Molmil
Crystal structure of human Choline Kinase A in complex with UNC0737
Descriptor: 1,2-ETHANEDIOL, 2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, CHLORIDE ION, ...
Authors:Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC)
Deposit date:2022-11-01
Release date:2023-11-15
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal structure of human Choline Kinase A in complex with UNC0737
To Be Published
8BI6
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Crystal structure of human Choline Kinase A in complex with UNC0638
Descriptor: 1,2-ETHANEDIOL, 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, CHLORIDE ION, ...
Authors:Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC)
Deposit date:2022-11-01
Release date:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structure of human Choline Kinase A in complex with UNC0638
To Be Published
3ZM9
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BU of 3zm9 by Molmil
The mechanism of allosteric coupling in choline kinase a1 revealed by a rationally designed inhibitor
Descriptor: 1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl)benzyl)-4- (dimethylamino)pyridinium, CHOLINE KINASE ALPHA
Authors:Sahun-Roncero, M, Rubio-Ruiz, B, Saladino, G, Conejo-Garcia, A, Espinosa, A, Velazquez-Campoy, A, Gervasio, F.L, Entrena, A, Hurtado-Guerrero, R.
Deposit date:2013-02-06
Release date:2013-02-27
Last modified:2023-12-20
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The Mechanism of Allosteric Coupling in Choline Kinase A1 Revealed by a Rationally Designed Inhibitor
Angew.Chem.Int.Ed.Engl., 52, 2013
4R7B
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BU of 4r7b by Molmil
Crystal structure of pneumococcal LicA in complex with choline
Descriptor: CHOLINE ION, Choline kinase
Authors:Wang, L, Jiang, Y.L, Zhou, C.Z, Chen, Y.X.
Deposit date:2014-08-27
Release date:2015-08-12
Last modified:2023-11-08
Method:X-RAY DIFFRACTION (2.01 Å)
Cite:Structural and enzymatic characterization of the choline kinase LicA from Streptococcus pneumoniae
Plos One, 10, 2015
2CKQ
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BU of 2ckq by Molmil
Crystal structure of Human Choline Kinase alpha 2 in complex with Phosphocholine
Descriptor: CHOLINE KINASE ALPHA, PHOSPHOCHOLINE
Authors:Malito, E, Lavie, A.
Deposit date:2006-04-20
Release date:2006-10-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Elucidation of Human Choline Kinase Crystal Structures in Complex with the Products Adp or Phosphocholine.
J.Mol.Biol., 364, 2006
4R78
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BU of 4r78 by Molmil
Crystal structure of LicA in complex with AMP
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ADENOSINE MONOPHOSPHATE, Choline kinase
Authors:Wang, L, Jiang, Y.L, Zhou, C.Z, Chen, Y.X.
Deposit date:2014-08-27
Release date:2015-08-12
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Structural and enzymatic characterization of the choline kinase LicA from Streptococcus pneumoniae
Plos One, 10, 2015
4R77
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BU of 4r77 by Molmil
Crystal structure of choline kinase LicA from Streptococcus pneumoniae
Descriptor: Choline kinase
Authors:Wang, L, Jiang, Y.L, Zhou, C.Z, Chen, Y.X.
Deposit date:2014-08-27
Release date:2015-08-12
Last modified:2024-03-20
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Structural and enzymatic characterization of the choline kinase LicA from Streptococcus pneumoniae
Plos One, 10, 2015
2CKO
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BU of 2cko by Molmil
Crystal structure of Human Choline Kinase alpha 2
Descriptor: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CHOLINE KINASE ALPHA
Authors:Malito, E, Lavie, A.
Deposit date:2006-04-20
Release date:2006-10-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Elucidation of Human Choline Kinase Crystal Structures in Complex with the Products Adp or Phosphocholine.
J.Mol.Biol., 364, 2006
2CKP
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BU of 2ckp by Molmil
Crystal structure of Human Choline Kinase alpha-2 in complex with ADP
Descriptor: ADENOSINE-5'-DIPHOSPHATE, CHOLINE KINASE ALPHA
Authors:Malito, E, Lavie, A.
Deposit date:2006-04-20
Release date:2006-10-04
Last modified:2023-12-13
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Elucidation of Human Choline Kinase Crystal Structures in Complex with the Products Adp or Phosphocholine.
J.Mol.Biol., 364, 2006
5EQY
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BU of 5eqy by Molmil
Crystal structure of choline kinase alpha-1 bound by 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile (compound 65)
Descriptor: 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile, 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 (2.5 Å)
Cite:Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016

 

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