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 R-roscovitine Ligand Info
Canonical SMILES CCC(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3
InChI 1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1
InChIKey BTIHMVBBUGXLCJ-OAHLLOKOSA-N
PubChem Compound ID 160355
Drug Binding Sites of Target  Top
PDB ID: 2A4L      Human cyclin-dependent kinase 2 in complex with roscovitine
Method X-ray diffraction Resolution 2.40 Å Mutation No [1]
PDB Sequence
MENFQKVEKI
10
GEGTYGVVYK
20
ARNKLTGEVV
30
ALKKIAIREI
52
SLLKELNHPN
62

IVKLLDVIHT
72
ENKLYLVFEF
82
LHQDLKKFMD
92
ASALTGIPLP
102
LIKSYLFQLL
112

QGLAFCHSHR
122
VLHRDLKPQN
132
LLINTEGAIK
142
LADFGLARAF
152
GVPVRTYTHE
162

VVTLWYRAPE
172
ILLGCKYYST
182
AVDIWSLGCI
192
FAEMVTRRAL
202
FPGDSEIDQL
212

FRIFRTLGTP
222
DEVVWPGVTS
232
MPDYKPSFPK
242
WARQDFSKVV
252
PPLDEDGRSL
262

LSQMLHYDPN
272
KRISAKAALA
282
HPFFQDVTKP
292
VPHLRL
Residue
Distance (Å)
GLU8
3.876
ILE10
3.623
GLY11
4.788
GLU12
3.784
GLY13
4.092
VAL18
3.530
ALA31
3.023
LYS33
3.590
VAL64
4.281
PHE80
3.865
GLU81
3.179
Residue
Distance (Å)
PHE82
3.467
LEU83
2.823
HIS84
3.081
GLN85
4.254
ASP86
4.214
LYS89
3.192
GLN131
3.750
ASN132
3.643
LEU134
3.534
ALA144
3.634
ASP145
3.543
PDB ID: 3DDQ      Structure of phosphorylated Thr160 CDK2/cyclin A in complex with the inhibitor roscovitine
Method X-ray diffraction Resolution 1.80 Å Mutation No [2]
PDB Sequence
SMENFQKVEK
9
IGEGTYGVVY
19
KARNKLTGEV
29
VALKKIRLDT
41
EGVPSTAIRE
51

ISLLKELNHP
61
NIVKLLDVIH
71
TENKLYLVFE
81
FLHQDLKKFM
91
DASALTGIPL
101

PLIKSYLFQL
111
LQGLAFCHSH
121
RVLHRDLKPQ
131
NLLINTEGAI
141
KLADFGLARA
151

FGVPVRTYHE
162
VVTLWYRAPE
172
ILLGCKYYST
182
AVDIWSLGCI
192
FAEMVTRRAL
202

FPGDSEIDQL
212
FRIFRTLGTP
222
DEVVWPGVTS
232
MPDYKPSFPK
242
WARQDFSKVV
252

PPLDEDGRSL
262
LSQMLHYDPN
272
KRISAKAALA
282
HPFFQDVTKP
292
VPHLRL
Residue
Distance (Å)
GLU8
4.694
ILE10
3.329
GLY11
3.786
GLU12
3.648
GLY13
3.774
VAL18
3.748
LYS20
4.997
ALA31
3.298
LYS33
4.790
VAL64
3.492
PHE80
3.416
GLU81
3.236
Residue
Distance (Å)
PHE82
3.497
LEU83
2.751
HIS84
3.410
GLN85
3.905
ASP86
4.296
LYS89
4.131
GLN131
3.573
ASN132
3.565
LEU134
3.356
ALA144
4.102
ASP145
4.221
References  Top
REF 1 Inhibition of cyclin-dependent kinases by purine analogues: crystal structure of human cdk2 complexed with roscovitine. Eur J Biochem. 1997 Jan 15;243(1-2):518-26.
REF 2 CR8, a potent and selective, roscovitine-derived inhibitor of cyclin-dependent kinases. Oncogene. 2008 Oct 2;27(44):5797-807.

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