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 T20891 Target Info
Target Name Phosphoinositide dependent protein kinase-1 (PDPK1)
Synonyms PDK1; HPDK1; 3-phosphoinositide-dependent protein kinase 1; 3-Phosphoinositide-dependent kinase-1; 3'-phosphoinositide dependent kinase 1
Target Type Clinical trial Target
Gene Name PDPK1
Biochemical Class Kinase
UniProt ID
PDPK1_HUMAN
Ligand General Information  Top
Ligand Name 3-(1h-Indol-3-Yl)-4-{1-[2-(1-Methylpyrrolidin-2-Yl)ethyl]-1h-Indol-3-Yl}-1h-Pyrrole-2,5-Dione Ligand Info
Canonical SMILES CN1CCCC1CCN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65
InChI 1S/C27H26N4O2/c1-30-13-6-7-17(30)12-14-31-16-21(19-9-3-5-11-23(19)31)25-24(26(32)29-27(25)33)20-15-28-22-10-4-2-8-18(20)22/h2-5,8-11,15-17,28H,6-7,12-14H2,1H3,(H,29,32,33)/t17-/m0/s1
InChIKey LBFDERUQORUFIN-KRWDZBQOSA-N
PubChem Compound ID 448642
Drug Binding Sites of Target  Top
PDB ID: 3ORZ      PDK1 mutant bound to allosteric disulfide fragment activator 2A2
Method X-ray diffraction Resolution 2.00 Å Mutation Yes [1]
PDB Sequence
PRKKRPEDFK
83
FGKILGEGSF
93
STVVLARELA
103
TSREYAIKIL
113
EKRHIIKENK
123

VPYVTRERDV
133
MSRLDHPFFV
143
KLYFCFQDDE
153
KLYFGLSYAK
163
NGELLKYIRK
173

IGSFDETCTR
183
FYTAEIVSAL
193
EYLHGKGIIH
203
RDLKPENILL
213
NEDMHIQITD
223

FGTAKVLSFV
243
GTAQYVSPEL
253
LTEKSACKSS
263
DLWALGCIIY
273
QLVAGLPPFR
283

AGNEYLIFQK
293
IIKLEYDFPE
303
KFFPKARDLV
313
EKLLVLDATK
323
RLGCEEMEGY
333

GPLKAHPFFE
343
SVTWENLHQQ
353
TPPKLT
Residue
Distance (Å)
LEU88
3.065
GLY89
3.549
GLU90
3.826
GLY91
3.495
SER94
4.648
VAL96
3.936
ALA109
3.332
LYS111
3.647
GLU130
3.995
MET134
4.752
VAL143
3.641
Residue
Distance (Å)
LEU159
3.439
SER160
2.852
TYR161
3.365
ALA162
2.950
GLY165
3.923
GLU166
3.964
GLU209
3.432
ASN210
4.455
LEU212
3.313
THR222
3.016
ASP223
3.671
PDB ID: 3OTU      PDK1 mutant bound to allosteric disulfide fragment activator JS30
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [1]
PDB Sequence
KRPEDFKFGK
86
ILGESFSTVV
97
LARELATSRE
107
YAIKILEKRH
117
IIKENKVPYV
127

TRERDVMSRL
137
DHPFFVKLYF
147
CFQDDEKLYF
157
GLSYAKNGEL
167
LKYIRKIGSF
177

DETCTRFYTA
187
EIVSALEYLH
197
GKGIIHRDLK
207
PENILLNEDM
217
HIQITDFGTA
227

KVLSARANFV
243
GTAQYVSPEL
253
LTEKSACKSS
263
DLWALGCIIY
273
QLVAGLPPFR
283

AGNEYLIFQK
293
IIKLEYDFPE
303
KFFPKARDLV
313
EKLLVLDATK
323
RLGCEEMEGY
333

GPLKAHPFFE
343
SVTWENLHQQ
353
TPPKLT
Residue
Distance (Å)
LEU88
3.080
GLY89
3.358
GLU90
4.723
SER92
4.909
VAL96
3.988
ALA109
3.396
LYS111
3.640
TYR126
3.761
GLU130
3.463
MET134
4.694
VAL143
3.577
Residue
Distance (Å)
LEU159
3.461
SER160
2.790
TYR161
3.432
ALA162
3.011
GLY165
4.353
GLU166
3.077
GLU209
3.156
ASN210
4.271
LEU212
3.351
THR222
2.829
ASP223
3.685
References  Top
REF 1 Turning a protein kinase on or off from a single allosteric site via disulfide trapping. Proc Natl Acad Sci U S A. 2011 Apr 12;108(15):6056-61.

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