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 Cladribine Ligand Info
Canonical SMILES C1C(C(OC1N2C=NC3=C(N=C(N=C32)Cl)N)CO)O
InChI 1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
InChIKey PTOAARAWEBMLNO-KVQBGUIXSA-N
PubChem Compound ID 20279
Drug Binding Sites of Target  Top
PDB ID: 2ZIA      C4S dCK variant of dCK in complex with cladribine+UDP
Method X-ray diffraction Resolution 1.80 Å Mutation Yes [1]
PDB Sequence
RIKKISIEGN
29
IAAGKSTFVN
39
ILKQLSEDWE
49
VVPEPVARWS
59
NVGGNVLQMM
85

YEKPERWSFT
95
FQTYACLSRI
105
RAQLASLNAE
120
KPVLFFERSV
130
YSDRYIFASN
140

LYESESMNET
150
EWTIYQDWHD
160
WMNNQFGQSL
170
ELDGIIYLQA
180
TPETCLHRIY
190

LRGRNEEQGI
200
PLEYLEKLHY
210
KHESWLLHRT
220
LKTNFDYLQE
230
VPILTLDVNE
240

DFKDKYESLV
250
EKVKEFLSTL
260
Residue
Distance (Å)
ILE30
3.686
GLU53
2.551
VAL55
3.489
TRP58
3.511
LEU82
3.804
MET85
2.803
TYR86
2.668
PHE96
3.414
GLN97
2.871
ALA100
4.395
Residue
Distance (Å)
ARG104
3.603
ARG128
3.004
ASP133
2.916
PHE137
3.139
LEU141
3.477
ARG194
3.755
GLU197
2.706
ILE200
4.861
TYR204
3.736
PDB ID: 2ZI9      C4S-E247A dCK variant of dCK in complex with cladribine+ADP
Method X-ray diffraction Resolution 2.51 Å Mutation Yes [1]
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
NEDFKDKYAS
248
LVEKVKEFLS
258
TL
Residue
Distance (Å)
ILE30
3.832
GLU53
2.443
VAL55
4.222
TRP58
3.172
LEU82
4.026
MET85
3.028
TYR86
2.575
PHE96
3.010
GLN97
3.056
ALA100
4.359
Residue
Distance (Å)
ARG104
3.439
ARG128
2.872
ASP133
2.530
PHE137
3.011
LEU141
3.672
ARG192
4.276
ARG194
3.712
GLU197
2.379
ILE200
4.923
TYR204
3.846
References  Top
REF 1 Elucidation of different binding modes of purine nucleosides to human deoxycytidine kinase. J Med Chem. 2008 Jul 24;51(14):4219-25.

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