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 T49898 Target Info
Target Name Cyclin-dependent kinase 1 (CDK1)
Synonyms P34CDC2; P34 protein kinase; CDKN1; CDC28A; CDC2
Target Type Clinical trial Target
Gene Name CDK1
Biochemical Class Kinase
UniProt ID
CDK1_HUMAN
Ligand General Information  Top
Ligand Name AZD-5438 Ligand Info
Canonical SMILES CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)C
InChI 1S/C18H21N5O2S/c1-12(2)23-13(3)20-11-17(23)16-9-10-19-18(22-16)21-14-5-7-15(8-6-14)26(4,24)25/h5-12H,1-4H3,(H,19,21,22)
InChIKey WJRRGYBTGDJBFX-UHFFFAOYSA-N
PubChem Compound ID 16747683
Drug Binding Sites of Target  Top
PDB ID: 6GU3      CDK1/CyclinB/Cks2 in complex with AZD5438
Method X-ray diffraction Resolution 2.65 Å Mutation Yes [1]
PDB Sequence
LGSMEDYTKI
7
EKIGEGTYGV
17
VYKGRHKTTG
27
QVVAMKKIRL
37
ESEEEGVPST
47

AIREISLLKE
57
LRHPNIVSLQ
67
DVLMQDSRLY
77
LIFEFLSMDL
87
KKYLDSIPPG
97

QYMDSSLVKS
107
YLYQILQGIV
117
FCHSRRVLHR
127
DLKPQNLLID
137
DKGTIKLADF
147

GLARAFGIPI
157
RVYTHEVVTL
167
WYRSPEVLLG
177
SARYSTPVDI
187
WSIGTIFAEL
197

ATKKPLFHGD
207
SEIDQLFRIF
217
RALGTPNNEV
227
WPEVESLQDY
237
KNTFPKWKPG
247

SLASHVKNLD
257
ENGLDLLSKM
267
LIYDPAKRIS
277
GKMALNHPYF
287
ND
Residue
Distance (Å)
ILE10
3.212
GLY11
4.295
TYR15
3.544
VAL18
3.654
ALA31
3.289
LYS33
4.109
VAL64
3.927
PHE80
4.217
GLU81
3.166
PHE82
3.769
Residue
Distance (Å)
LEU83
2.874
SER84
3.322
MET85
3.516
ASP86
3.243
LYS89
3.477
GLN132
3.217
ASN133
4.438
LEU135
3.545
ALA145
4.672
ASP146
3.925
PDB ID: 6GU7      CDK1/Cks2 in complex with AZD5438
Method X-ray diffraction Resolution 2.75 Å Mutation No [1]
PDB Sequence
MEDYTKIEKI
10
GEGTYGVVYK
20
GRHKTTGQVV
30
AMKKIRLESE
40
EEGVPSTAIR
50

EISLLKELRH
60
PNIVSLQDVL
70
MQDSRLYLIF
80
EFLSMDLKKY
90
LDSIPPGQYM
100

DSSLVKSYLY
110
QILQGIVFCH
120
SRRVLHRDLK
130
PQNLLIDDKG
140
TIKLADFGLA
150

RAFGIVTLWY
169
RSPEVLLGSA
179
RYSTPVDIWS
189
IGTIFAELAT
199
KKPLFHGDSE
209

IDQLFRIFRA
219
LGTPNNEVWP
229
EVESLQDYKN
239
TFPKWKPGSL
249
ASHVKNLDEN
259

GLDLLSKMLI
269
YDPAKRISGK
279
MALNHPYFND
289
LDNQ
Residue
Distance (Å)
ILE10
3.392
GLY13
4.499
VAL18
4.275
ALA31
3.575
LYS33
3.571
VAL64
4.005
PHE80
3.816
GLU81
2.996
PHE82
3.943
LEU83
2.590
Residue
Distance (Å)
SER84
3.577
MET85
4.166
ASP86
2.738
LYS89
2.969
GLN132
3.575
ASN133
4.572
LEU135
3.503
ALA145
4.263
ASP146
3.230
References  Top
REF 1 Differences in the Conformational Energy Landscape of CDK1 and CDK2 Suggest a Mechanism for Achieving Selective CDK Inhibition. Cell Chem Biol. 2019 Jan 17;26(1):121-130.e5.

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