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 1-(5-Oxo-2,3,5,9b-tetrahydro-1h-pyrrolo[2,1-a]isoindol-9-yl)-3-pyridin-2-yl-urea Ligand Info
Canonical SMILES C1CC2C3=C(C=CC=C3NC(=O)NC4=CC=CC=N4)C(=O)N2C1
InChI 1S/C17H16N4O2/c22-16-11-5-3-6-12(15(11)13-7-4-10-21(13)16)19-17(23)20-14-8-1-2-9-18-14/h1-3,5-6,8-9,13H,4,7,10H2,(H2,18,19,20,23)/t13-/m1/s1
InChIKey KLVYMYQTRZCMLE-CYBMUJFWSA-N
PubChem Compound ID 445840
Drug Binding Sites of Target  Top
PDB ID: 1GII      HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [1]
PDB Sequence
MENFQKVEKI
10
GEGTYGVVYK
20
ARNKLTGEVV
30
ALKKIVPSTA
48
IREISLLKEL
58

NHPNIVKLLD
68
VIHTENKLYL
78
VFEHVHQDLK
88
TFMDASALTG
98
IPLPLIKSYL
108

FQLLQGLAFC
118
HSHRVLHRDL
128
KPQNLLINTE
138
GAIKLADFGL
148
ARAFVTLWYR
169

APEILLGCKY
179
YSTAVDIWSL
189
GCIFAEMVTR
199
RALFPGDSEI
209
DQLFRIFRTL
219

GTPDEVVWPG
229
VTSMPDYKPS
239
FPKWARQDFS
249
KVVPPLDEDG
259
RSLLSQMLHY
269

DPNKRISAKA
279
ALAHPFFQDV
289
TKPVPHLRL
Residue
Distance (Å)
ILE10
3.419
VAL18
3.580
ALA31
3.428
LYS33
3.816
VAL64
3.663
PHE80
3.531
GLU81
3.808
HIS82
3.549
VAL83
2.832
Residue
Distance (Å)
HIS84
3.956
GLN85
4.022
ASP86
3.539
GLN131
3.463
ASN132
4.511
LEU134
3.359
ALA144
4.196
ASP145
2.311
PDB ID: 1GIH      HUMAN CYCLIN DEPENDENT KINASE 2 COMPLEXED WITH THE CDK4 INHIBITOR
Method X-ray diffraction Resolution 2.80 Å Mutation No [1]
PDB Sequence
MENFQKVEKI
10
GEGTYGVVYK
20
ARNKLTGEVV
30
ALKKIRPSTA
48
IREISLLKEL
58

NHPNIVKLLD
68
VIHTENKLYL
78
VFEFLHQDLK
88
KFMDASALTG
98
IPLPLIKSYL
108

FQLLQGLAFC
118
HSHRVLHRDL
128
KPQNLLINTE
138
GAIKLADFGL
148
AVTLWYRAPE
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)
ILE10
4.012
GLY11
4.947
GLU12
4.403
VAL18
3.392
ALA31
3.712
LYS33
3.407
VAL64
3.932
PHE80
3.573
GLU81
3.821
PHE82
3.507
Residue
Distance (Å)
LEU83
2.539
HIS84
3.591
GLN85
4.412
ASP86
3.626
GLN131
3.645
ASN132
4.481
LEU134
3.395
ALA144
4.319
ASP145
3.559
References  Top
REF 1 Crystallographic approach to identification of cyclin-dependent kinase 4 (CDK4)-specific inhibitors by using CDK4 mimic CDK2 protein. J Biol Chem. 2001 Jul 20;276(29):27548-54.

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