3QEN
 
 | | S74E dCK in complex with 5-bromodeoxycytidine and UDP | | Descriptor: | 5-bromo-2'-deoxycytidine, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Lavie, A, Hazra, S. | | Deposit date: | 2011-01-20 | | Release date: | 2011-03-16 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.997 Å) | | Cite: | Post-translational phosphorylation of serine 74 of human deoxycytidine kinase favors the enzyme adopting the open conformation making it competent for nucleoside binding and release.
Biochemistry, 50, 2011
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4Q1C
 | | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 8 {2,2'-[{4-[(2R)-4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-2,3-dihydro-1,3-thiazol-2-yl]benzene-1,2-diyl}bis(oxy)]diethanol} | | Descriptor: | 2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol), Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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4Q1D
 | | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 9 {2-{[(1R)-1-{2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}ethyl]sulfanyl}pyrimidine-4,6-diamine} | | Descriptor: | (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-propylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2015-02-18 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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4Q18
 | | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 4 [1-[5-(4-{[(2,6-diaminopyrimidin-4-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol] | | Descriptor: | 1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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4JLJ
 | | Human dCK C4S-S74E mutant in complex with UDP and the F2.1.1 inhibitor (2-[({2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE) | | Descriptor: | 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2013-03-12 | | Release date: | 2014-01-22 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural characterization of new deoxycytidine kinase inhibitors rationalizes the affinity-determining moieties of the molecules.
Acta Crystallogr.,Sect.D, 70, 2014
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7ZI5
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0274 inhibitor | | Descriptor: | 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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3IPX
 | | X-Ray structure of Human Deoxycytidine Kinase in complex with ADP and an inhibitor | | Descriptor: | 2'-deoxy-5-fluorocytidine, ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase, ... | | Authors: | Tari, L.W, Swanson, R.V, Hunter, M, Hoffman, I, Stouch, T.R, Carson, K.G. | | Deposit date: | 2009-08-18 | | Release date: | 2010-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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4Q19
 | | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 5 {5-(4-{[(4,6-DIAMINOPYRIMIDIN-2-YL)SULFANYL]METHYL}-5-PROPYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOL} | | Descriptor: | 5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenol, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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4KCG
 | | Human dCK C4S-S74E mutant in complex with UDP and the DI-39 inhibitor | | Descriptor: | Deoxycytidine kinase, N-{2-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2013-04-24 | | Release date: | 2014-03-12 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Co-targeting of convergent nucleotide biosynthetic pathways for leukemia eradication.
J.Exp.Med., 211, 2014
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3MJR
 | | Human dCK complex with Acyclic Nucleoside | | Descriptor: | 9-HYROXYETHOXYMETHYLGUANINE, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Hazra, S, Lavie, A. | | Deposit date: | 2010-04-13 | | Release date: | 2010-07-28 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The Sugar Ring of the Nucleoside Is Required for Productive Substrate Positioning in the Active Site of Human Deoxycytidine Kinase (dCK): Implications for the Development of dCK-Activated Acyclic Guanine Analogues.
J.Med.Chem., 53, 2010
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8OOJ
 | | Crystal structure of dCK C4S-S74E mutant in complex with EdC and UDP | | Descriptor: | 4-azanyl-1-[(2~{R},4~{S},5~{R})-5-ethynyl-5-(hydroxymethyl)-4-oxidanyl-oxolan-2-yl]pyrimidin-2-one, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Saez-Ayala, M, Rebuffet, E, Betzi, S, Morelli, X. | | Deposit date: | 2023-04-05 | | Release date: | 2023-12-20 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | 4'-Ethynyl-2'-Deoxycytidine (EdC) Preferentially Targets Lymphoma and Leukemia Subtypes by Inducing Replicative Stress.
Mol.Cancer Ther., 23, 2024
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4Q1F
 | | Human dCK C4S-S74E mutant in complex with UDP and the inhibitor 12R {N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide} | | Descriptor: | Deoxycytidine kinase, N-{2-[5-(4-{(1R)-1-[(4,6-diaminopyrimidin-2-yl)sulfanyl]ethyl}-5-methyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]ethyl}methanesulfonamide, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2014-04-03 | | Release date: | 2014-11-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
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7ZI6
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the OR0325 inhibitor | | Descriptor: | 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine, Deoxycytidine kinase, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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2ZI4
 | | C4S dCK variant of dCK in complex with L-dA+ADP | | Descriptor: | (2S,3R,5S)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase, ... | | Authors: | Sabini, E, Lavie, A. | | Deposit date: | 2008-02-13 | | Release date: | 2008-04-22 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural basis for substrate promiscuity of dCK
J.Mol.Biol., 378, 2008
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4Q1B
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4JLN
 | | Human dCK C4S-S74E mutant in complex with UDP and the F2.4.1 inhibitor (2-[({2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-5-PROPYL-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE) | | Descriptor: | 2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2013-03-12 | | Release date: | 2014-01-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural characterization of new deoxycytidine kinase inhibitors rationalizes the affinity-determining moieties of the molecules.
Acta Crystallogr.,Sect.D, 70, 2014
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2NO9
 | | The structure of deoxycytidine kinase complexed with troxacitabine and ADP. | | Descriptor: | 4-AMINO-1-[(2S,4S)-2-(HYDROXYMETHYL)-1,3-DIOXOLAN-4-YL]PYRIMIDIN-2(1H)-ONE, ADENOSINE-5'-DIPHOSPHATE, deoxycytidine kinase | | Authors: | Sabini, E, Lavie, A. | | Deposit date: | 2006-10-25 | | Release date: | 2007-02-13 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Structural basis for activation of the therapeutic L-nucleoside analogs 3TC and troxacitabine by human deoxycytidine kinase.
Nucleic Acids Res., 35, 2007
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7ZI2
 | | Crystal structure of dCK C4S-S74E mutant in complex with UDP and the dCKi2 inhibitor | | Descriptor: | Deoxycytidine kinase, N-[3-[[4-[4,6-bis(azanyl)pyrimidin-2-yl]-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide, SODIUM ION, ... | | Authors: | Saez-Ayala, M, Ben-Yaala, K, Betzi, S, Rebuffet, E, Morelli, X. | | Deposit date: | 2022-04-07 | | Release date: | 2023-06-07 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | From a drug repositioning to a structure-based drug design approach to tackle acute lymphoblastic leukemia.
Nat Commun, 14, 2023
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4JLM
 | | Human dCK C4S-S74E mutant in complex with UDP and the F2.3.1 inhibitor (2-[({5-ETHYL-2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-1,3-THIAZOL-4-YL}METHYL)SULFANYL]PYRIMIDINE-4,6-DIAMINE) | | Descriptor: | 2-[({5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine, Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Nomme, J, Lavie, A. | | Deposit date: | 2013-03-12 | | Release date: | 2014-01-22 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Structural characterization of new deoxycytidine kinase inhibitors rationalizes the affinity-determining moieties of the molecules.
Acta Crystallogr.,Sect.D, 70, 2014
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1P61
 | | Structure of human dCK complexed with 2'-Deoxycytidine and ADP, P 43 21 2 space group | | Descriptor: | 2'-DEOXYCYTIDINE, ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase | | Authors: | Sabini, E, Ort, S, Monnerjahn, C, Konrad, M, Lavie, A. | | Deposit date: | 2003-04-28 | | Release date: | 2003-07-01 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | Structure of human dCK suggests strategies to improve anticancer and antiviral therapy
Nat.Struct.Biol., 10, 2003
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2ZI3
 | | C4S-E247A dCK variant of dCK in complex with D-dA+ADP | | Descriptor: | (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol, ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase | | Authors: | Sabini, E, Lavie, A. | | Deposit date: | 2008-02-13 | | Release date: | 2008-04-22 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural basis for substrate promiscuity of dCK
J.Mol.Biol., 378, 2008
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3HP1
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3QEJ
 | | S74E-dCK mutant in complex with UDP | | Descriptor: | Deoxycytidine kinase, URIDINE-5'-DIPHOSPHATE | | Authors: | Hazra, S, Lavie, A. | | Deposit date: | 2011-01-20 | | Release date: | 2011-03-16 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Post-translational phosphorylation of serine 74 of human deoxycytidine kinase favors the enzyme adopting the open conformation making it competent for nucleoside binding and release.
Biochemistry, 50, 2011
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2ZI9
 | | C4S-E247A dCK variant of dCK in complex with cladribine+ADP | | Descriptor: | 2-chloro-2'-deoxyadenosine, ADENOSINE-5'-DIPHOSPHATE, Deoxycytidine kinase | | Authors: | Sabini, E, Lavie, A. | | Deposit date: | 2008-02-13 | | Release date: | 2008-07-08 | | Last modified: | 2024-05-29 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Elucidation of different binding modes of purine nucleosides to human deoxycytidine kinase
J.Med.Chem., 51, 2008
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3IPY
 | | X-Ray structure of Human Deoxycytidine Kinase in complex with an inhibitor | | Descriptor: | 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine, D-MALATE, Deoxycytidine kinase | | Authors: | Tari, L.W, Swanson, R.V, Hunter, M, Hoffman, I, Stouch, T.R, Carson, K.G. | | Deposit date: | 2009-08-18 | | Release date: | 2010-08-18 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.54 Å) | | Cite: | Lead optimization and structure-based design of potent and bioavailable deoxycytidine kinase inhibitors.
Bioorg.Med.Chem.Lett., 19, 2009
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