Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T98089 Target Info
Target Name Deoxycytidine kinase (DCK)
Synonyms dCK
Target Type Literature-reported Target
Gene Name DCK
Biochemical Class Kinase
UniProt ID
DCK_HUMAN
Ligand General Information  Top
Ligand Name Telbivudine Ligand Info
Canonical SMILES CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
InChI 1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m1/s1
InChIKey IQFYYKKMVGJFEH-CSMHCCOUSA-N
PubChem Compound ID 159269
Drug Binding Sites of Target  Top
PDB ID: 3QEO      S74E-R104M-D133A dCK variant in complex with L-deoxythymidine and UDP
Method X-ray diffraction Resolution 1.90 Å Mutation Yes [1]
PDB Sequence
TRIKKISIEG
28
NIAAGKSTFV
38
NILKQLSEDW
48
EVVPEPVARW
58
SNVELTMEQK
76

NGGNVLQMMY
86
EKPERWSFTF
96
QTYACLSMIR
106
AQLASLNGKL
116
KDAEKPVLFF
126

ERSVYSARYI
136
FASNLYESES
146
MNETEWTIYQ
156
DWHDWMNNQF
166
GQSLELDGII
176

YLQATPETCL
186
HRIYLRGRNE
196
EQGIPLEYLE
206
KLHYKHESWL
216
LHRTLKTNFD
226

YLQEVPILTL
236
DVNEDFKDKY
246
ESLVEKVKEF
256
LSTL
Residue
Distance (Å)
ILE30
4.779
GLU53
3.506
VAL55
3.471
LEU82
3.767
MET85
3.373
TYR86
2.680
PHE96
3.326
GLN97
3.274
Residue
Distance (Å)
ALA100
4.694
ARG128
3.371
ALA133
4.581
PHE137
3.724
LEU141
3.517
GLU197
3.085
ILE200
4.559
TYR204
4.089
PDB ID: 3HP1      Crystal structure of human dCK R104M/D133A in complex with L-dT and ADP
Method X-ray diffraction Resolution 2.31 Å Mutation Yes [2]
PDB Sequence
RIKKISIEGN
29
IAAGKSTFVN
39
ILKQLCEDWE
49
VVPEPVARWC
59
NVQGGNVLQM
84

MYEKPERWSF
94
TFQTYACLSM
104
IRAQLASLNG
114
KLKDAEKPVL
124
FFERSVYSAR
134

YIFASNLYES
144
ECMNETEWTI
154
YQDWHDWMNN
164
QFGQSLELDG
174
IIYLQATPET
184

CLHRIYLRGR
194
NEEQGIPLEY
204
LEKLHYKHES
214
WLLHRTLKTN
224
FDYLQEVPIL
234

TLDVNEDFKD
244
KYESLVEKVK
254
EFLSTL
Residue
Distance (Å)
ILE30
4.253
LYS34
4.664
GLU53
2.565
VAL55
3.546
TRP58
3.888
LEU82
3.791
MET85
3.540
TYR86
2.722
PHE96
3.417
Residue
Distance (Å)
GLN97
2.722
ALA100
4.092
MET104
3.636
ARG128
2.970
ALA133
3.349
PHE137
3.301
GLU197
2.704
TYR204
4.350
References  Top
REF 1 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. 2011 Apr 12;50(14):2870-80.
REF 2 Extending thymidine kinase activity to the catalytic repertoire of human deoxycytidine kinase. Biochemistry. 2009 Feb 17;48(6):1256-63.

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