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Structural characterization of new deoxycytidine kinase inhibitors rationalizes the affinity-determining moieties of the molecules

Nomme, J.; Murphy, J.M.; Su, Y.; Sansone, N.D.; Armijo, A.L.; Olson, S.T.; Radu, C.; Lavie, A.; Acta Crystallogr. Sect. D 70, 68-78 (2014)

Data extracted from this reference:

Cloned(Commentary)
EC Number
Commentary
Organism
2.7.1.74
expressed in Escherichia coli BL21 C41(DE3) cells
Homo sapiens
Crystallization (Commentary)
EC Number
Crystallization
Organism
2.7.1.74
in complex with inhibitors and UDP, hanging drop vapor diffusion method, using 0.9-1.5 M trisodium citrate dehydrate and 25 mM HEPES pH 7.5
Homo sapiens
Inhibitors
EC Number
Inhibitors
Commentary
Organism
Structure
2.7.1.74
2-[(2[-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
-
Homo sapiens
2.7.1.74
2-[([2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
-
Homo sapiens
2.7.1.74
2-[([2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
-
Homo sapiens
2.7.1.74
2-[([5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
-
Homo sapiens
Localization
EC Number
Localization
Commentary
Organism
GeneOntology No.
Textmining
2.7.1.74
cytosol
-
Homo sapiens
5829
-
Natural Substrates/ Products (Substrates)
EC Number
Natural Substrates
Organism
Commentary (Nat. Sub.)
Natural Products
Commentary (Nat. Pro.)
Organism (Nat. Pro.)
Reversibility
2.7.1.74
ATP + deoxycytidine
Homo sapiens
-
ADP + dCMP
-
-
?
2.7.1.74
UTP + deoxycytidine
Homo sapiens
-
UDP + dCMP
-
-
?
Organism
EC Number
Organism
Primary Accession No. (UniProt)
Commentary
Textmining
2.7.1.74
Homo sapiens
P27707
-
-
Purification (Commentary)
EC Number
Commentary
Organism
2.7.1.74
HisTrap nickel-affinity column chromatography and S-200 gel filtration
Homo sapiens
Substrates and Products (Substrate)
EC Number
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
2.7.1.74
ATP + clofarabine
-
737347
Homo sapiens
ADP + clofarabine 5'-phosphate
-
-
-
?
2.7.1.74
ATP + deoxyadenosine
-
737347
Homo sapiens
ADP + dAMP
-
-
-
?
2.7.1.74
ATP + deoxycytidine
-
737347
Homo sapiens
ADP + dCMP
-
-
-
?
2.7.1.74
ATP + deoxyguanosine
-
737347
Homo sapiens
ADP + dGMP
-
-
-
?
2.7.1.74
ATP + fludarabine
-
737347
Homo sapiens
ADP + fludarabine 5'-phosphate
-
-
-
?
2.7.1.74
ATP + gemcitabine
-
737347
Homo sapiens
ADP + gemcitabine 5'-phosphate
-
-
-
?
2.7.1.74
ATP + lamivudine
-
737347
Homo sapiens
ADP + lamivudine 5'-phosphate
-
-
-
?
2.7.1.74
UTP + deoxyadenosine
-
737347
Homo sapiens
UDP + dAMP
-
-
-
?
2.7.1.74
UTP + deoxycytidine
-
737347
Homo sapiens
UDP + dCMP
-
-
-
?
2.7.1.74
UTP + deoxyguanosine
-
737347
Homo sapiens
UDP + dGMP
-
-
-
?
Subunits
EC Number
Subunits
Commentary
Organism
2.7.1.74
homodimer
-
Homo sapiens
IC50 Value
EC Number
IC50 Value
IC50 Value Maximum
Commentary
Organism
Inhibitor
Structure
2.7.1.74
0.0000167
-
pH and temperature not specified in the publication
Homo sapiens
2-[([2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
2.7.1.74
0.0000227
-
pH and temperature not specified in the publication
Homo sapiens
2-[([5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
2.7.1.74
0.0000263
-
pH and temperature not specified in the publication
Homo sapiens
2-[([2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
2.7.1.74
0.0007457
-
pH and temperature not specified in the publication
Homo sapiens
2-[(2[-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
Cloned(Commentary) (protein specific)
EC Number
Commentary
Organism
2.7.1.74
expressed in Escherichia coli BL21 C41(DE3) cells
Homo sapiens
Crystallization (Commentary) (protein specific)
EC Number
Crystallization
Organism
2.7.1.74
in complex with inhibitors and UDP, hanging drop vapor diffusion method, using 0.9-1.5 M trisodium citrate dehydrate and 25 mM HEPES pH 7.5
Homo sapiens
IC50 Value (protein specific)
EC Number
IC50 Value
IC50 Value Maximum
Commentary
Organism
Inhibitor
Structure
2.7.1.74
0.0000167
-
pH and temperature not specified in the publication
Homo sapiens
2-[([2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
2.7.1.74
0.0000227
-
pH and temperature not specified in the publication
Homo sapiens
2-[([5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
2.7.1.74
0.0000263
-
pH and temperature not specified in the publication
Homo sapiens
2-[([2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
2.7.1.74
0.0007457
-
pH and temperature not specified in the publication
Homo sapiens
2-[(2[-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
Inhibitors (protein specific)
EC Number
Inhibitors
Commentary
Organism
Structure
2.7.1.74
2-[(2[-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
-
Homo sapiens
2.7.1.74
2-[([2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-methyl-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
-
Homo sapiens
2.7.1.74
2-[([2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
-
Homo sapiens
2.7.1.74
2-[([5-ethyl-2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl]methyl)sulfanyl]pyrimidine-4,6-diamine
-
Homo sapiens
Localization (protein specific)
EC Number
Localization
Commentary
Organism
GeneOntology No.
Textmining
2.7.1.74
cytosol
-
Homo sapiens
5829
-
Natural Substrates/ Products (Substrates) (protein specific)
EC Number
Natural Substrates
Organism
Commentary (Nat. Sub.)
Natural Products
Commentary (Nat. Pro.)
Organism (Nat. Pro.)
Reversibility
2.7.1.74
ATP + deoxycytidine
Homo sapiens
-
ADP + dCMP
-
-
?
2.7.1.74
UTP + deoxycytidine
Homo sapiens
-
UDP + dCMP
-
-
?
Purification (Commentary) (protein specific)
EC Number
Commentary
Organism
2.7.1.74
HisTrap nickel-affinity column chromatography and S-200 gel filtration
Homo sapiens
Substrates and Products (Substrate) (protein specific)
EC Number
Substrates
Commentary Substrates
Literature (Substrates)
Organism
Products
Commentary (Products)
Literature (Products)
Organism (Products)
Reversibility
2.7.1.74
ATP + clofarabine
-
737347
Homo sapiens
ADP + clofarabine 5'-phosphate
-
-
-
?
2.7.1.74
ATP + deoxyadenosine
-
737347
Homo sapiens
ADP + dAMP
-
-
-
?
2.7.1.74
ATP + deoxycytidine
-
737347
Homo sapiens
ADP + dCMP
-
-
-
?
2.7.1.74
ATP + deoxyguanosine
-
737347
Homo sapiens
ADP + dGMP
-
-
-
?
2.7.1.74
ATP + fludarabine
-
737347
Homo sapiens
ADP + fludarabine 5'-phosphate
-
-
-
?
2.7.1.74
ATP + gemcitabine
-
737347
Homo sapiens
ADP + gemcitabine 5'-phosphate
-
-
-
?
2.7.1.74
ATP + lamivudine
-
737347
Homo sapiens
ADP + lamivudine 5'-phosphate
-
-
-
?
2.7.1.74
UTP + deoxyadenosine
-
737347
Homo sapiens
UDP + dAMP
-
-
-
?
2.7.1.74
UTP + deoxycytidine
-
737347
Homo sapiens
UDP + dCMP
-
-
-
?
2.7.1.74
UTP + deoxyguanosine
-
737347
Homo sapiens
UDP + dGMP
-
-
-
?
Subunits (protein specific)
EC Number
Subunits
Commentary
Organism
2.7.1.74
homodimer
-
Homo sapiens