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 Gemcitabine Ligand Info
Canonical SMILES C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F
InChI 1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1
InChIKey SDUQYLNIPVEERB-QPPQHZFASA-N
PubChem Compound ID 60750
Drug Binding Sites of Target  Top
PDB ID: 1P62      Structure of human dCK complexed with gemcitabine and ADP-MG
Method X-ray diffraction Resolution 1.90 Å Mutation No [1]
PDB Sequence
RIKKISIEGN
29
IAAGKSTFVN
39
ILKQLCEDWE
49
VVPEPVARWC
59
NVQSTNGGNV
81

LQMMYEKPER
91
WSFTFQTYAC
101
LSRIRAQLAS
111
LNGKLKDAEK
121
PVLFFERSVY
131

SDRYIFASNL
141
YESECMNETE
151
WTIYQDWHDW
161
MNNQFGQSLE
171
LDGIIYLQAT
181

PETCLHRIYL
191
RGRNEEQGIP
201
LEYLEKLHYK
211
HESWLLHRTL
221
KTNFDYLQEV
231

PILTLDVNED
241
FKDKYESLVE
251
KVKEFLSTL
Residue
Distance (Å)
ILE30
3.226
GLU53
2.478
VAL55
3.882
TRP58
3.541
LEU82
4.020
MET85
3.437
TYR86
2.649
PHE96
3.543
GLN97
3.027
Residue
Distance (Å)
ALA100
4.536
ARG104
4.071
ARG128
3.043
ASP133
2.798
PHE137
3.443
GLU197
2.645
ILE200
4.490
TYR204
4.785
PDB ID: 2NO0      C4S dCK variant of dCK in complex with gemcitabine+ADP
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [2]
PDB Sequence
TRIKKISIEG
28
NIAAGKSTFV
38
NILKQLSEDW
48
EVVPEPVARW
58
SNVQSTQDEF
68

EELTMSQKNG
78
GNVLQMMYEK
88
PERWSFTFQT
98
YACLSRIRAQ
108
LASLNGKLKD
118

AEKPVLFFER
128
SVYSDRYIFA
138
SNLYESESMN
148
ETEWTIYQDW
158
HDWMNNQFGQ
168

SLELDGIIYL
178
QATPETCLHR
188
IYLRGRNEEQ
198
GIPLEYLEKL
208
HYKHESWLLH
218

RTLKTNFDYL
228
QEVPILTLDV
238
NEDFKDKYES
248
LVEKVKEFLS
258
TL
Residue
Distance (Å)
ILE30
3.094
GLU53
2.586
VAL55
3.794
TRP58
3.351
LEU82
3.822
MET85
3.368
TYR86
2.724
PHE96
3.426
GLN97
2.944
Residue
Distance (Å)
ALA100
4.287
ARG104
4.193
ARG128
2.978
ASP133
2.792
PHE137
3.343
ARG194
3.796
GLU197
2.602
ILE200
4.950
TYR204
4.635
References  Top
REF 1 Structure of human dCK suggests strategies to improve anticancer and antiviral therapy. Nat Struct Biol. 2003 Jul;10(7):513-9.
REF 2 Nonenantioselectivity property of human deoxycytidine kinase explained by structures of the enzyme in complex with L- and D-nucleosides. J Med Chem. 2007 Jun 28;50(13):3004-14.

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