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5FUT
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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)
分子名称: 1,2-ETHANEDIOL, 4-(dimethylamino)-1-{4-[4-(4-{[4-(pyrrolidin-1-yl)pyridinium-1-yl]methyl}phenyl)butyl]benzyl}pyridinium, CHOLINE KINASE ALPHA
著者Serran-Aguilera, L, Denton, H, Rubio-Ruiz, B, Lopez-Gutierrez, B, Entrena, A, Izquierdo, L, Smith, T.K, Conejo-Garcia, A, Hurtado-Guerrero, R.
登録日2016-01-29
公開日2016-09-21
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.6 Å)
主引用文献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)
分子名称: 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
著者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.
登録日2016-01-13
公開日2016-03-23
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Design, Synthesis, Crystallization and Biological Evaluation of New Symmetrical Biscationic Compounds as Selective Inhibitors of Human Choline Kinase Alpha1 (Chokalpha1)
Sci.Rep., 6, 2016
5W6O
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Choline Kinase Alpha in Complex with TCD-717
分子名称: 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, ...
著者Kall, S.K, Lavie, A.
登録日2017-06-16
公開日2018-02-14
最終更新日2019-12-11
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Identification of a Unique Inhibitor-Binding Site on Choline Kinase alpha.
Biochemistry, 57, 2018
3ZM9
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The mechanism of allosteric coupling in choline kinase a1 revealed by a rationally designed inhibitor
分子名称: 1-(4-(4-(4-((6-amino-9H-purin-9-yl)methyl)phenyl)butyl)benzyl)-4- (dimethylamino)pyridinium, CHOLINE KINASE ALPHA
著者Sahun-Roncero, M, Rubio-Ruiz, B, Saladino, G, Conejo-Garcia, A, Espinosa, A, Velazquez-Campoy, A, Gervasio, F.L, Entrena, A, Hurtado-Guerrero, R.
登録日2013-02-06
公開日2013-02-27
最終更新日2023-12-20
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The Mechanism of Allosteric Coupling in Choline Kinase A1 Revealed by a Rationally Designed Inhibitor
Angew.Chem.Int.Ed.Engl., 52, 2013
1NW1
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Crystal Structure of Choline Kinase
分子名称: CALCIUM ION, Choline kinase (49.2 kD)
著者Peisach, D, Gee, P, Kent, C, Xu, Z.
登録日2003-02-05
公開日2003-06-10
最終更新日2024-02-14
実験手法X-RAY DIFFRACTION (2.02 Å)
主引用文献The Crystal Structure of Choline Kinase Reveals a Eukaryotic Protein Kinase Fold
Structure, 11, 2003
6WHP
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Structure of Choline kinase from Cryptococcus neoformans var. grubii serotype A
分子名称: 1,2-ETHANEDIOL, CHLORIDE ION, Choline kinase
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2020-04-08
公開日2020-04-22
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献Structure of Choline kinase from Cryptococcus neoformans var. grubii serotype A
to be published
5AFV
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Pharmacophore-based virtual screening to discover new active compounds for human choline kinase alpha1.
分子名称: 1,2-ETHANEDIOL, 1-benzyl-4-(benzylamino)-1H-1,2,4-triazol-4-ium, CHOLINE KINASE ALPHA
著者Serran-Aguilera, L, Nuti, R, Lopez-Cara, L.C, Gallo Mezo, M.A, Macchiarulo, A, Entrena, A, Hurtado-Guerrero, R.
登録日2015-01-26
公開日2015-03-18
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.25 Å)
主引用文献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
分子名称: CALCIUM ION, CHOLINE ION, Choline kinase, ...
著者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)
登録日2008-01-31
公開日2008-02-19
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal structure of Plasmodium knowlesi choline kinase, PKH_134520.
To be Published
2QG7
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Plasmodium vivax ethanolamine kinase Pv091845
分子名称: SULFATE ION, ethanolamine kinase Pv091845
著者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)
登録日2007-06-28
公開日2007-07-24
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (2.407 Å)
主引用文献Plasmodium vivax ethanolamine kinase Pv091845
TO BE PUBLISHED
8BI5
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Crystal structure of human Choline Kinase A in complex with UNC0737
分子名称: 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, ...
著者Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC)
登録日2022-11-01
公開日2023-11-15
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献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
分子名称: 1,2-ETHANEDIOL, 2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine, CHLORIDE ION, ...
著者Diaz-Saez, L, Ward, J, Kennedy, E, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Huber, K, Structural Genomics Consortium (SGC)
登録日2022-11-01
公開日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Crystal structure of human Choline Kinase A in complex with UNC0638
To Be Published
7A06
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Structure of human CKa1 in complex with compound o
分子名称: 1,2-ETHANEDIOL, 1-[(4-phenylphenyl)methyl]-4-pyrrolidin-1-yl-pyridine, Choline kinase alpha
著者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.
登録日2020-08-06
公開日2020-09-09
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献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
3LQ3
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Crystal structure of human choline kinase beta in complex with phosphorylated hemicholinium-3 and adenosine nucleotide
分子名称: (2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium, ADENOSINE MONOPHOSPHATE, ADENOSINE-5'-DIPHOSPHATE, ...
著者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)
登録日2010-02-08
公開日2010-05-05
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (1.42 Å)
主引用文献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
6YXS
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BU of 6yxs by Molmil
Crystal structure of the apo form of choline kinase from Plasmodium falciparum
分子名称: Choline kinase, GLYCEROL, MAGNESIUM ION, ...
著者Torretta, A, Parisini, E.
登録日2020-05-03
公開日2020-08-05
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Crystal Structure of the Apo and the ADP-Bound Form of Choline Kinase from Plasmodium falciparum
Crystals, 2020
6YXT
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Crystal structure of the ADP-bound form of choline kinase from Plasmodium falciparum
分子名称: 1,2-ETHANEDIOL, ADENOSINE-5'-DIPHOSPHATE, Choline kinase, ...
著者Torretta, A, Parisini, E.
登録日2020-05-03
公開日2020-08-05
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Crystal Structure of the Apo and the ADP-Bound Form of Choline Kinase from Plasmodium falciparum
Crystals, 2020
3MES
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BU of 3mes by Molmil
Crystal structure of choline kinase from Cryptosporidium parvum Iowa II, cgd3_2030
分子名称: ADENOSINE-5'-DIPHOSPHATE, Choline kinase, DECAMETHONIUM ION, ...
著者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)
登録日2010-03-31
公開日2010-04-07
最終更新日2023-09-06
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Crystal structure of choline kinase from Cryptosporidium parvum Iowa II, cgd3_2030
TO BE PUBLISHED
7A04
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Structure of human CKa1 in complex with compound b
分子名称: 1,2-ETHANEDIOL, 1-(phenylmethyl)-4-pyrrolidin-1-yl-pyridin-1-ium, Choline kinase alpha
著者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.
登録日2020-08-06
公開日2020-09-09
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献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
2I7Q
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BU of 2i7q by Molmil
Crystal structure of Human Choline Kinase A
分子名称: CHLORIDE ION, Choline kinase alpha, UNKNOWN ATOM OR ION
著者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)
登録日2006-08-31
公開日2006-09-12
最終更新日2023-08-30
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal structure of Human Choline Kinase A
To be Published
2IG7
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Crystal structure of Human Choline Kinase B
分子名称: Choline/ethanolamine kinase, UNKNOWN ATOM OR ION
著者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)
登録日2006-09-22
公開日2006-10-10
最終更新日2017-10-18
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Crystal structure of Human Choline Kinase B
To be Published
2CKP
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Crystal structure of Human Choline Kinase alpha-2 in complex with ADP
分子名称: ADENOSINE-5'-DIPHOSPHATE, CHOLINE KINASE ALPHA
著者Malito, E, Lavie, A.
登録日2006-04-20
公開日2006-10-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (3.1 Å)
主引用文献Elucidation of Human Choline Kinase Crystal Structures in Complex with the Products Adp or Phosphocholine.
J.Mol.Biol., 364, 2006
7NB1
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Crystal structure of human choline alpha in complex with an inhibitor
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, 4-(6-aminopurin-9-yl)-~{N}-[4-(trifluoromethylsulfonyl)phenyl]cyclohexane-1-carboxamide, Choline kinase alpha
著者Casale, E, Fasolini, M.
登録日2021-01-25
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
7NB3
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Crystal structure of human choline alpha in complex with an inhibitor
分子名称: 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, ...
著者Casale, E, Fasolini, M.
登録日2021-01-25
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
7NB2
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Crystal structure of human choline alpha in complex with an inhibitor
分子名称: 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, ...
著者Casale, E, Fasolini, M.
登録日2021-01-25
公開日2021-10-13
最終更新日2024-01-31
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Identification of unprecedented ATP-competitive choline kinase inhibitors.
Bioorg.Med.Chem.Lett., 51, 2021
5EQY
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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)
分子名称: 5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile, Choline kinase alpha
著者Zhou, T, Zhu, X, Dalgarno, D.C.
登録日2015-11-13
公開日2016-01-06
最終更新日2023-09-27
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Novel Small Molecule Inhibitors of Choline Kinase Identified by Fragment-Based Drug Discovery.
J.Med.Chem., 59, 2016
2CKO
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Crystal structure of Human Choline Kinase alpha 2
分子名称: 2,3-DIHYDROXY-1,4-DITHIOBUTANE, CHOLINE KINASE ALPHA
著者Malito, E, Lavie, A.
登録日2006-04-20
公開日2006-10-04
最終更新日2023-12-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献Elucidation of Human Choline Kinase Crystal Structures in Complex with the Products Adp or Phosphocholine.
J.Mol.Biol., 364, 2006

 

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