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 3-{[4-([Amino(imino)methyl]aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1H-indole Ligand Info
Canonical SMILES C1=CC=C2C(=C1)C(=C(N2)O)C=NC3=CC=C(C=C3)S(=O)(=O)N=C(N)N
InChI 1S/C16H15N5O3S/c17-16(18)21-25(23,24)11-7-5-10(6-8-11)19-9-13-12-3-1-2-4-14(12)20-15(13)22/h1-9,20,22H,(H4,17,18,21)
InChIKey UHCCZPSJWZLRKI-UHFFFAOYSA-N
PubChem Compound ID 4477132
Drug Binding Sites of Target  Top
PDB ID: 1KE9      CYCLIN-DEPENDENT KINASE 2 (CDK2) COMPLEXED WITH 3-{[4-({[AMINO(IMINO)METHYL]AMINOSULFONYL)ANILINO]METHYLENE}-2-OXO-2,3-DIHYDRO-1H-INDOLE
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
PDB Sequence
MENFQKVEKI
10
GEGTYGVVYK
20
ARNKLTGEVV
30
ALKKIRVPST
47
AIREISLLKE
57

LNHPNIVKLL
67
DVIHTENKLY
77
LVFEFLHQDL
87
KKFMDASALT
97
GIPLPLIKSY
107

LFQLLQGLAF
117
CHSHRVLHRD
127
LKPQNLLINT
137
EGAIKLADFG
147
LARAFVVTLW
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
L
Residue
Distance (Å)
GLU8
4.319
ILE10
3.510
VAL18
4.073
ALA31
3.236
LYS33
4.837
VAL64
3.854
PHE80
3.455
GLU81
2.941
PHE82
3.361
Residue
Distance (Å)
LEU83
2.978
HIS84
3.054
GLN85
3.112
ASP86
3.407
LYS89
3.243
LEU134
3.490
ALA144
3.925
ASP145
4.538
PDB ID: 4FKP      Crystal structure of the cdk2 in complex with oxindole inhibitor
Method X-ray diffraction Resolution 1.60 Å Mutation Yes [2]
PDB Sequence
MENFQKVEKI
10
GEGTYGVVYK
20
ARNKLTGEVV
30
ALKKIVPSTA
48
IREISLLKEL
58

NHPNIVKLLD
68
VIHTENKLYL
78
VFEFLHQDLK
88
KFMDASALTG
98
IPLPLIKSYL
108

FQLLQGLAFC
118
HSHRVLHRDL
128
KPQNLLINTE
138
GAIKLADFGL
148
ARAFVVTLWY
168

RAPEILLGCK
178
YYSTAVDIWS
188
LGCIFAEMVT
198
RRALFPGDSE
208
IDQLFRIFRT
218

LGTPDEVVWP
228
GVTSMPDYKP
238
SFPKWARQDF
248
SKVVPPLDED
258
GRSLLSQMLH
268

YDPNKRISAK
278
AALAHPFFQD
288
VTKPVPHLRL
298
Residue
Distance (Å)
GLU8
4.100
ILE10
3.089
VAL18
3.954
ALA31
3.232
VAL64
3.860
PHE80
3.431
GLU81
2.872
PHE82
3.363
Residue
Distance (Å)
LEU83
2.922
HIS84
3.161
GLN85
3.561
ASP86
3.069
LYS89
3.272
LEU134
3.253
ALA144
3.990
ASP145
3.248
References  Top
REF 1 Oxindole-based inhibitors of cyclin-dependent kinase 2 (CDK2): design, synthesis, enzymatic activities, and X-ray crystallographic analysis. J Med Chem. 2001 Dec 6;44(25):4339-58.
REF 2 Crystal structure of the cdk2 in complex with oxindole inhibitor

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