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 T62449 Target Info
Target Name Checkpoint kinase-1 (CHK1)
Synonyms Serine/threonine-protein kinase Chk1; Chk1; Cell cycle checkpoint kinase; CHK1 checkpoint homolog
Target Type Clinical trial Target
Gene Name CHEK1
Biochemical Class Kinase
UniProt ID
CHK1_HUMAN
Ligand General Information  Top
Ligand Name 4-(6-{[(4-Methylcyclohexyl)amino]methyl}-1,4-Dihydroindeno[1,2-C]pyrazol-3-Yl)benzoic Acid Ligand Info
Canonical SMILES CC1CCC(CC1)NCC2=CC3=C(C=C2)C4=C(C3)C(=NN4)C5=CC=C(C=C5)C(=O)O
InChI 1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)
InChIKey MEDLHZCDTXWLOC-UHFFFAOYSA-N
PubChem Compound ID 9844011
Drug Binding Sites of Target  Top
PDB ID: 4FSN      Crystal Structure of the CHK1
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
APFVEDWDLV
12
QTLGEGAGEV
23
QLAVNRVTEE
33
AVAVKIVDME
50
NIKKEICINK
60

MLNHENVVKF
70
YGHRREGNIQ
80
YLFLEYCSGG
90
ELFDRIEPDI
100
GMPEPDAQRF
110

FHQLMAGVVY
120
LHGIGITHRD
130
IKPENLLLDE
140
RDNLKISDFG
150
LATVFRYNNR
160

ERLLNKMCGT
170
LPYVAPELLK
180
RREFHAEPVD
190
VWSCGIVLTA
200
MLAGELPWDQ
210

PSDSCQEYSD
220
WKEKKTYLNP
230
WKKIDSAPLA
240
LLHKILVENP
250
SARITIPDIK
260

KDRWYNKPLK
270
KGAKRPRVTS
280
Residue
Distance (Å)
GLN13
2.872
THR14
2.917
LEU15
2.478
GLY16
4.089
VAL23
3.754
ALA36
3.542
LYS38
2.378
GLU55
3.841
VAL68
3.304
LEU84
3.234
GLU85
2.704
Residue
Distance (Å)
TYR86
3.026
CYS87
2.545
SER88
3.833
GLY89
4.806
GLY90
3.576
GLU91
4.023
ASP94
4.358
LEU137
3.283
SER147
4.409
ASP148
2.900
PHE149
4.180
PDB ID: 2E9O      Structure of h-CHK1 complexed with AA582939
Method X-ray diffraction Resolution 2.10 Å Mutation No [2]
PDB Sequence
AVPFVEDWDL
11
VQTLGEGAYG
21
EVQLAVNRVT
31
EEAVAVKIVD
41
MKRAVDCPEN
51

IKKEICINKM
61
LNHENVVKFY
71
GHRREGNIQY
81
LFLEYCSGGE
91
LFDRIEPDIG
101

MPEPDAQRFF
111
HQLMAGVVYL
121
HGIGITHRDI
131
KPENLLLDER
141
DNLKISDFGL
151

ATVFRYNNRE
161
RLLNKMCGTL
171
PYVAPELLKR
181
REFHAEPVDV
191
WSCGIVLTAM
201

LAGELPWDQP
211
SDSCQEYSDW
221
KEKKTYLNPW
231
KKIDSAPLAL
241
LHKILVENPS
251

ARITIPDIKK
261
DRWYNKPLK
Residue
Distance (Å)
GLN13
3.346
THR14
3.529
LEU15
3.693
VAL23
3.956
ALA36
3.304
LYS38
2.814
GLU55
4.160
VAL68
4.139
LEU84
3.352
GLU85
2.803
Residue
Distance (Å)
TYR86
3.453
CYS87
2.970
SER88
4.507
GLY90
3.764
GLU91
4.742
LEU137
3.385
SER147
4.250
ASP148
3.288
PHE149
4.552
References  Top
REF 1 Crystal Structure of the CHK1
REF 2 Discovery of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of potent and selective checkpoint kinase 1 inhibitors. Bioorg Med Chem. 2007 Apr 1;15(7):2759-67.

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