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 T00645 Target Info
Target Name HUMAN protein kinase cAMP-activated catalytic subunit alpha (PRKACA)
Synonyms PKA C-alpha; cAMP-dependent protein kinase catalytic subunit alpha
Gene Name PRKACA
Biochemical Class Kinase
UniProt ID
KAPCA_HUMAN
Ligand General Information  Top
Ligand Name 4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine Ligand Info
Canonical SMILES C1CN(CCN1)C2=NC=NC3=C2C=CN3
InChI 1S/C10H13N5/c1-2-12-9-8(1)10(14-7-13-9)15-5-3-11-4-6-15/h1-2,7,11H,3-6H2,(H,12,13,14)
InChIKey LZSXQBNNRGZPES-UHFFFAOYSA-N
PubChem Compound ID 18008465
Drug Binding Sites of Target  Top
PDB ID: 5IZJ      Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1411
Method X-ray diffraction Resolution 1.85 Å Mutation No [1]
PDB Sequence
SVKEFLAKAK
23
EDFLKKWESP
33
AQNTAHLDQF
43
ERIKTLGTGS
53
FGRVMLVKHK
63

ETGNHYAMKI
73
LDKQKVVKLK
83
QIEHTLNEKR
93
ILQAVNFPFL
103
VKLEFSFKDN
113

SNLYMVMEYV
123
PGGEMFSHLR
133
RIGRFSEPHA
143
RFYAAQIVLT
153
FEYLHSLDLI
163

YRDLKPENLL
173
IDQQGYIQVT
183
DFGFAKRVKG
193
RTWLCGTPEY
204
LAPEIILSKG
214

YNKAVDWWAL
224
GVLIYEMAAG
234
YPPFFADQPI
244
QIYEKIVSGK
254
VRFPSHFSSD
264

LKDLLRNLLQ
274
VDLTKRFGNL
284
KNGVNDIKNH
294
KWFATTDWIA
304
IYQRKVEAPF
314

IPKFNFDDYE
331
EEEIRVINEK
342
CGKEFSEF
Residue
Distance (Å)
SER14
4.193
VAL15
3.692
PHE18
3.466
LEU19
4.965
PHE100
3.822
LEU152
3.462
GLU155
3.163
LYS292
3.146
TRP302
4.373
ILE303
3.786
TYR306
3.525
GLN307
4.116
LEU49
3.594
Residue
Distance (Å)
GLY50
4.266
VAL57
3.776
ALA70
3.359
VAL104
3.806
MET120
3.877
GLU121
2.757
TYR122
3.727
VAL123
2.920
GLU127
4.924
LEU173
3.556
THR183
3.674
PHE327
3.431
PDB ID: 5J5X      Complex of PKA with the bisubstrate protein kinase inhibitor ARC-1416
Method X-ray diffraction Resolution 2.60 Å Mutation No [1]
PDB Sequence
GSEQESVKEF
18
LAKAKEDFLK
28
KWESPAQNTA
38
HLDQFERIKT
48
LGTGSFGRVM
58

LVKHKETGNH
68
YAMKILDKQK
78
VVKLKQIEHT
88
LNEKRILQAV
98
NFPFLVKLEF
108

SFKDNSNLYM
118
VMEYVPGGEM
128
FSHLRRIGRF
138
SEPHARFYAA
148
QIVLTFEYLH
158

SLDLIYRDLK
168
PENLLIDQQG
178
YIQVTDFGFA
188
KRVKGRTWLC
199
GTPEYLAPEI
209

ILSKGYNKAV
219
DWWALGVLIY
229
EMAAGYPPFF
239
ADQPIQIYEK
249
IVSGKVRFPS
259

HFSSDLKDLL
269
RNLLQVDLTK
279
RFGNLKNGVN
289
DIKNHKWFAT
299
TDWIAIYQRK
309

VEAPFIPKFK
319
GPGDTSNFDD
329
YEEEEIRVIN
340
EKCGKEFSEF
350
Residue
Distance (Å)
SER14
4.149
VAL15
3.625
PHE18
3.386
LEU19
4.489
PHE100
3.871
LEU152
3.251
GLU155
2.732
LYS292
3.392
TRP302
4.602
ILE303
3.181
TYR306
3.279
GLN307
4.704
LEU49
3.506
Residue
Distance (Å)
GLY50
4.173
VAL57
3.900
ALA70
3.317
VAL104
4.151
MET120
4.040
GLU121
2.879
TYR122
3.601
VAL123
3.162
GLU127
3.599
LEU173
3.286
THR183
3.207
PHE327
3.411
References  Top
REF 1 Bifunctional Ligands for Inhibition of Tight-Binding Protein-Protein Interactions. Bioconjug Chem. 2016 Aug 17;27(8):1900-10.

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