Target Binding Site Detail

Content Navigation (  All   None )                                      
Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T44458 Target Info
Target Name Cyclin-dependent kinase 9 (CDK9)
Synonyms Tat-associated kinase complex catalytic subunit; TAK; Similar to cyclin-dependent kinase 9; Serine/threonine-protein kinase PITALRE; Cyclin-dependent protein kinase Cdk9; Cell division protein kinase 9; Cell division cycle 2-like protein kinase 4; CDC2L4; CDC2-related kinase; C-2K
Target Type Clinical trial Target
Gene Name CDK9
Biochemical Class Kinase
UniProt ID
CDK9_HUMAN
Ligand General Information  Top
Ligand Name 4-[(E)-(3,5-Diamino-1h-Pyrazol-4-Yl)diazenyl]phenol Ligand Info
Canonical SMILES C1=CC(=CC=C1N=NC2=C(NN=C2N)N)O
InChI 1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)
InChIKey AYZRKFOEZQBUEA-UHFFFAOYSA-N
PubChem Compound ID 135398514
Drug Binding Sites of Target  Top
PDB ID: 3TN8      CDK9/cyclin T in complex with CAN508
Method X-ray diffraction Resolution 2.95 Å Mutation Yes [1]
PDB Sequence
VECPFCDEVS
17
KYEKLAKIGQ
27
GTFGEVFKAR
37
HRKTGQKVAL
47
KKVLMENEKE
57

GFPITALREI
67
KILQLLKHEN
77
VVNLIEICRT
87
GSIYLVFDFC
106
EHDLAGLLSN
116

VLVKFTLSEI
126
KRVMQMLLNG
136
LYYIHRNKIL
146
HRDMKAANVL
156
ITRDGVLKLA
166

DFGLARAFSL
176
QPNRYNRVVT
191
LWYRPPELLL
201
GERDYGPPID
211
LWGAGCIMAE
221

MWTRSPIMQG
231
NTEQHQLALI
241
SQLCGSITPE
251
VWPNVDNYEL
261
YEKLELVKGQ
271

KRKVKDRLKA
281
YVRDPYALDL
291
IDKLLVLDPA
301
QRIDSDDALN
311
HDFFWSDPMP
321

SDLK
Residue
Distance (Å)
ILE25
3.058
GLY26
4.866
VAL33
4.526
ALA46
3.628
LYS48
3.434
GLU66
2.323
LEU70
4.737
VAL79
3.735
PHE103
3.233
Residue
Distance (Å)
ASP104
3.361
PHE105
3.702
CYS106
3.179
LEU156
3.132
ALA166
4.024
ASP167
3.076
PHE168
3.343
GLY169
4.424
PDB ID: 3TNH      CDK9/cyclin T in complex with CAN508
Method X-ray diffraction Resolution 3.20 Å Mutation Yes [1]
PDB Sequence
VECPFCDEVS
17
KYEKLAKIGQ
27
GTFGEVFKAR
37
HRKTGQKVAL
47
KKVLMENEKE
57

GFPITALREI
67
KILQLLKHEN
77
VVNLIEICRT
87
SIYLVFDFCE
107
HDLAGLLSNV
117

LVKFTLSEIK
127
RVMQMLLNGL
137
YYIHRNKILH
147
RDMKAANVLI
157
TRDGVLKLAD
167

FGLARAFSNR
184
YNRVVTLWYR
195
PPELLLGERD
205
YGPPIDLWGA
215
GCIMAEMWTR
225

SPIMQGNTEQ
235
HQLALISQLC
245
GSITPEVWPN
255
VDNKVKDRLK
280
AYVRDPYALD
290

LIDKLLVLDP
300
AQRIDSDDAL
310
NHDFFWSDPM
320
PSDLKGML
Residue
Distance (Å)
ILE25
3.890
VAL33
4.358
ALA46
3.395
LYS48
3.304
GLU66
2.301
LEU70
4.818
VAL79
3.749
PHE103
3.338
Residue
Distance (Å)
ASP104
3.337
PHE105
3.752
CYS106
3.108
LEU156
3.365
ALA166
3.919
ASP167
2.992
PHE168
3.458
GLY169
4.421
References  Top
REF 1 The CDK9 C-helix exhibits conformational plasticity that may explain the selectivity of CAN508. ACS Chem Biol. 2012 May 18;7(5):811-6.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.