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 T38087 Target Info
Target Name Tankyrase-2 (TNKS-2)
Synonyms Tankyrase-related protein; Tankyrase-like protein; Tankyrase II; TRF1-interacting ankyrin-related ADP-ribose polymerase 2; TNKL; TANK2; Protein poly-ADP-ribosyltransferase tankyrase-2; Poly [ADP-ribose] polymerase tankyrase-2; Poly [ADP-ribose] polymerase 5B; PARP5B; ARTD6; ADP-ribosyltransferase diphtheria toxin-like 6
Target Type Clinical trial Target
Gene Name TNKS2
Biochemical Class Glycosyltransferases
UniProt ID
TNKS2_HUMAN
Ligand General Information  Top
Ligand Name 4H-Thieno[2,3-c]isoquinolin-5-one Ligand Info
Canonical SMILES C1=CC=C2C(=C1)C3=C(NC2=O)SC=C3
InChI 1S/C11H7NOS/c13-10-8-4-2-1-3-7(8)9-5-6-14-11(9)12-10/h1-6H,(H,12,13)
InChIKey LQJVOLSLAFIXSV-UHFFFAOYSA-N
PubChem Compound ID 9899130
Drug Binding Sites of Target  Top
PDB ID: 4AVW      Crystal structure of human tankyrase 2 in complex with TIQ-A
Method X-ray diffraction Resolution 2.15 Å Mutation No [1]
PDB Sequence
GTILIDLSPD
961
DKEFQSVEEE
971
MQSTVREHRD
981
GGHAGGIFNR
991
YNILKIQKVC
1001

NKKLWERYTH
1011
RRKEVSEENH
1021
NHANERMLFH
1031
GSPFVNAIIH
1041
KGFDERHAYI
1051

GGMFGAGIYF
1061
AENSSKSNQY
1071
VYGIGGGTGC
1081
PVHKDRSCYI
1091
CHRQLLFCRV
1101

TLGKSFLQFS
1111
AMAHSPPGHH
1123
SVTGRPSVNG
1133
LALAEYVIYR
1143
GEQAYPEYLI
1153

TYQIMRPE
Residue
Distance (Å)
PHE1030
3.966
HIS1031
3.409
GLY1032
2.598
SER1033
4.529
TYR1050
3.461
TYR1060
3.237
PHE1061
4.149
Residue
Distance (Å)
ALA1062
3.884
LYS1067
3.679
SER1068
2.883
TYR1071
3.327
ILE1075
3.590
GLU1138
3.597
PDB ID: 4PNR      Crystal Structure of human Tankyrase 2 in complex with TIQ-A.
Method X-ray diffraction Resolution 1.71 Å Mutation No [2]
PDB Sequence
DKEFQSVEEE
971
MQSTVREHRD
981
GGHAGGIFNR
991
YNILKIQKVC
1001
NKKLWERYTH
1011

RRKEVSEENH
1021
NHANERMLFH
1031
GSPFVNAIIH
1041
KGFDERHAYI
1051
GGMFGAGIYF
1061

AENSSKSNQY
1071
VYGIGGGTGC
1081
PVHKDRSCYI
1091
CHRQLLFCRV
1101
TLGKSFLQFS
1111

AMKMAHSPPG
1121
HHSVTGRPSV
1131
NGLALAEYVI
1141
YRGEQAYPEY
1151
LITYQIMRPE
1161
Residue
Distance (Å)
PHE1030
3.875
HIS1031
3.224
GLY1032
1.860
SER1033
4.034
TYR1050
2.669
TYR1060
3.256
PHE1061
3.311
Residue
Distance (Å)
ALA1062
3.095
LYS1067
2.972
SER1068
3.055
TYR1071
3.215
ILE1075
4.104
ALA1137
4.211
GLU1138
2.515
References  Top
REF 1 Evaluation and Structural Basis for the Inhibition of Tankyrases by PARP Inhibitors. ACS Med Chem Lett. 2013 Nov 20;5(1):18-22.
REF 2 Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2. Acta Crystallogr D Biol Crystallogr. 2014 Oct;70(Pt 10):2740-53.

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