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 (3z)-2-Oxo-3-[2-(4-Sulfamoylphenyl)hydrazinylidene]-2,3-Dihydro-1h-Indole-5-Carboxylic Acid Ligand Info
Canonical SMILES C1=CC(=CC=C1N=NC2=C(NC3=C2C=C(C=C3)C(=O)O)O)S(=O)(=O)N
InChI 1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,17,20H,(H,21,22)(H2,16,23,24)
InChIKey AYNMECSCXKEOGB-UHFFFAOYSA-N
PubChem Compound ID 135465639
Drug Binding Sites of Target  Top
PDB ID: 4FX3      Crystal Structure of the CDK2/Cyclin A complex with oxindole inhibitor
Method X-ray diffraction Resolution 2.75 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
KPVPHLRL
Residue
Distance (Å)
ILE10
3.256
VAL18
3.764
ALA31
3.282
LYS33
2.669
GLU51
3.763
VAL64
2.784
LYS65
4.753
PHE80
2.803
GLU81
2.043
PHE82
3.381
Residue
Distance (Å)
LEU83
2.569
HIS84
2.529
GLN85
3.293
ASP86
2.588
LYS89
3.139
GLN131
4.892
LEU134
3.389
ALA144
4.278
ASP145
3.255
PDB ID: 4FKU      Crystal structure of the cdk2 in complex with oxindole inhibitor
Method X-ray diffraction Resolution 1.47 Å Mutation Yes [2]
PDB Sequence
MENFQKVEKI
10
GEGTYGVVYK
20
ARNKLTGEVV
30
ALKKIRLGVP
45
STAIREISLL
55

KELNHPNIVK
65
LLDVIHTENK
75
LYLVFEFLHQ
85
DLKKFMDASA
95
LTGIPLPLIK
105

SYLFQLLQGL
115
AFCHSHRVLH
125
RDLKPQNLLI
135
NTEGAIKLAD
145
FGLARAFGVP
155

VRTYTHEVVT
165
LWYRAPEILL
175
GCKYYSTAVD
185
IWSLGCIFAE
195
MVTRRALFPG
205

DSEIDQLFRI
215
FRTLGTPDEV
225
VWPGVTSMPD
235
YKPSFPKWAR
245
QDFSKVVPPL
255

DEDGRSLLSQ
265
MLHYDPNKRI
275
SAKAALAHPF
285
FQDVTKPVPH
295
LRL
Residue
Distance (Å)
ILE10
2.693
GLY11
4.877
GLY13
4.988
VAL18
2.626
LEU25
2.395
THR26
2.702
GLY27
4.977
GLU28
2.958
ALA31
2.704
LYS33
1.719
VAL64
2.518
PHE80
2.372
GLU81
1.979
Residue
Distance (Å)
PHE82
2.382
LEU83
1.865
HIS84
2.551
GLN85
2.438
ASP86
2.068
LYS88
4.576
LYS89
2.539
GLN131
4.410
ASN132
4.466
LEU134
2.732
ALA144
2.924
ASP145
2.391
PHE146
4.997
References  Top
REF 1 Crystal Structure of the CDK2/Cyclin A complex with oxindole inhibitor
REF 2 Crystal structure of the cdk2 in complex with oxindole inhibitor

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