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 Hydroxy(oxo)(3-{[(2Z)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2(5H)-ylidene]amino}phenyl)ammonium Ligand Info
Canonical SMILES C1C=NC(=NC2=CC(=CC=C2)[N+](=O)[O-])N=C1C3=CC=CC(=C3)CN4C=NC=N4
InChI 1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2
InChIKey PLQVWKCQWFFUFJ-UHFFFAOYSA-N
PubChem Compound ID 11987556
Drug Binding Sites of Target  Top
PDB ID: 2C5Y      DIFFERENTIAL BINDING OF INHIBITORS TO ACTIVE AND INACTIVE CDK2 PROVIDES INSIGHTS FOR DRUG DESIGN
Method X-ray diffraction Resolution 2.25 Å Mutation No [1]
PDB Sequence
MENFQKVEKI
10
GEGTYGVVYK
20
ARNKLTGEVV
30
ALKKIGVPST
47
AIREISLLKE
57

LNHPNIVKLL
67
DVIHTENKLY
77
LVFEFLHQDL
87
KKFMDASALT
97
GIPLPLIKSY
107

LFQLLQGLAF
117
CHSHRVLHRD
127
LKPQNLLINT
137
EGAIKLADFG
147
LARAFGVPVR
157

TYTHEVVTLW
167
YRAPEILLGC
177
KYYSTAVDIW
187
SLGCIFAEMV
197
TRRALFPGDS
207

EIDQLFRIFR
217
TLGTPDEVVW
227
PGVTSMPDYK
237
PSFPKWARQD
247
FSKVVPPLDE
257

DGRSLLSQML
267
HYDPNKRISA
277
KAALAHPFFQ
287
DVTKPVPHLR
297
Residue
Distance (Å)
ILE10
3.285
GLY11
3.246
GLU12
3.134
GLY13
2.956
GLY16
4.342
VAL18
3.453
ALA31
3.600
LYS33
3.100
VAL64
3.717
PHE80
3.760
GLU81
2.874
Residue
Distance (Å)
PHE82
3.677
LEU83
2.592
HIS84
3.632
GLN85
3.385
ASP86
2.970
LYS89
3.990
GLN131
3.616
ASN132
3.954
LEU134
3.386
ALA144
4.131
ASP145
3.162
PDB ID: 2C5X      Differential Binding Of Inhibitors To Active And Inactive Cdk2 Provides Insights For Drug Design
Method X-ray diffraction Resolution 2.90 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
3.677
GLY11
4.797
GLU12
3.739
GLY13
3.539
THR14
4.771
VAL18
3.506
ALA31
3.000
LYS33
3.092
GLU51
4.219
VAL64
4.508
PHE80
3.503
GLU81
2.804
Residue
Distance (Å)
PHE82
3.668
LEU83
2.692
HIS84
3.481
GLN85
3.864
ASP86
3.725
LYS89
4.265
GLN131
2.931
ASN132
2.584
LEU134
3.347
ALA144
4.807
ASP145
3.221
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.

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