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 T70176 Target Info
Target Name Cyclin-dependent kinase 2 (CDK2)
Synonyms Sin3 associated polypeptide; SIN3-associated protein; P33 protein kinase; Cell division protein kinase 2; CDKN2
Target Type Clinical trial Target
Gene Name CDK2
Biochemical Class Kinase
UniProt ID
CDK2_HUMAN
Ligand General Information  Top
Ligand Name N-[4-(2,4-Dimethyl-thiazol-5-YL)-pyrimidin-2-YL]-N',N'-dimethyl-benzene-1,4-diamine Ligand Info
Canonical SMILES CC1=C(SC(=N1)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)N(C)C
InChI 1S/C17H19N5S/c1-11-16(23-12(2)19-11)15-9-10-18-17(21-15)20-13-5-7-14(8-6-13)22(3)4/h5-10H,1-4H3,(H,18,20,21)
InChIKey FGGSNQOBRJVAKL-UHFFFAOYSA-N
PubChem Compound ID 447962
Drug Binding Sites of Target  Top
PDB ID: 2C5N      Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
MENFQKVEKI
10
GEGTYGVVYK
20
ARNKLTGEVV
30
ALKKIRLDTE
40
TEGVPSTAIR
50

EISLLKELNH
60
PNIVKLLDVI
70
HTENKLYLVF
80
EFLHQDLKKF
90
MDASALTGIP
100

LPLIKSYLFQ
110
LLQGLAFCHS
120
HRVLHRDLKP
130
QNLLINTEGA
140
IKLADFGLAR
150

AFGVPVRTYT
160
HEVVTLWYRA
170
PEILLGCKYY
180
STAVDIWSLG
190
CIFAEMVTRR
200

ALFPGDSEID
210
QLFRIFRTLG
220
TPDEVVWPGV
230
TSMPDYKPSF
240
PKWARQDFSK
250

VVPPLDEDGR
260
SLLSQMLHYD
270
PNKRISAKAA
280
LAHPFFQDVT
290
KPVPHL
Residue
Distance (Å)
ILE10
3.765
TYR15
3.006
VAL18
4.187
ALA31
3.511
LYS33
4.150
GLU51
4.704
VAL64
4.217
PHE80
3.481
GLU81
3.163
PHE82
4.093
Residue
Distance (Å)
LEU83
2.885
HIS84
3.376
GLN85
3.381
ASP86
3.361
LYS89
2.968
ASN132
4.727
LEU134
3.292
ALA144
4.516
ASP145
3.723
PDB ID: 1PXP      HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE INHIBITOR N-[4-(2,4-Dimethyl-thiazol-5-yl)-pyrimidin-2-yl]-N',N'-dimethyl-benzene-1,4-diamine
Method X-ray diffraction Resolution 2.30 Å Mutation No [2]
PDB Sequence
MENFQKVEKI
10
GEGTYGVVYK
20
ARNKLTGEVV
30
ALKKIRTEGV
44
PSTAIREISL
54

LKELNHPNIV
64
KLLDVIHTEN
74
KLYLVFEFLH
84
QDLKKFMDAS
94
ALTGIPLPLI
104

KSYLFQLLQG
114
LAFCHSHRVL
124
HRDLKPQNLL
134
INTEGAIKLA
144
DFGLARAFGV
154

PVRTYTHEVV
164
TLWYRAPEIL
174
LGCKYYSTAV
184
DIWSLGCIFA
194
EMVTRRALFP
204

GDSEIDQLFR
214
IFRTLGTPDE
224
VVWPGVTSMP
234
DYKPSFPKWA
244
RQDFSKVVPP
254

LDEDGRSLLS
264
QMLHYDPNKR
274
ISAKAALAHP
284
FFQDVTKPVP
294
HLRL
Residue
Distance (Å)
ILE10
3.412
GLY13
4.675
VAL18
3.847
ALA31
3.563
LYS33
4.891
VAL64
4.226
PHE80
3.647
GLU81
3.035
PHE82
3.610
LEU83
2.697
Residue
Distance (Å)
HIS84
3.472
GLN85
3.818
ASP86
4.080
LYS89
3.562
GLN131
3.850
ASN132
4.804
LEU134
3.256
ALA144
4.028
ASP145
2.906
References  Top
REF 1 Differential binding of inhibitors to active and inactive CDK2 provides insights for drug design. Chem Biol. 2006 Feb;13(2):201-11.
REF 2 2-Anilino-4-(thiazol-5-yl)pyrimidine CDK inhibitors: synthesis, SAR analysis, X-ray crystallography, and biological activity. J Med Chem. 2004 Mar 25;47(7):1662-75.

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