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 2-(4-Tert-Butylphenyl)-1,4-Dihydroquinazolin-4-One Ligand Info
Canonical SMILES CC(C)(C)C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=O)N2
InChI 1S/C18H18N2O/c1-18(2,3)13-10-8-12(9-11-13)16-19-15-7-5-4-6-14(15)17(21)20-16/h4-11H,1-3H3,(H,19,20,21)
InChIKey QTABKBZRAZXDQK-UHFFFAOYSA-N
PubChem Compound ID 135443955
Drug Binding Sites of Target  Top
PDB ID: 5AKU      Crystal structure of TNKS2 in complex with 2-(4-tert-butylphenyl)-1,2, 3,4-tetrahydroquinazolin-4-one
Method X-ray diffraction Resolution 1.80 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
AMKMAHSPPG
1121
HHSVTGRPSV
1131
NGLALAEYVI
1141
YRGEQAYPEY
1151

LITYQIMRPE
1161
Residue
Distance (Å)
PHE1030
4.116
HIS1031
3.409
GLY1032
2.875
SER1033
3.707
PRO1034
3.863
PHE1035
3.603
ARG1047
3.859
HIS1048
3.887
ALA1049
3.770
TYR1050
3.602
Residue
Distance (Å)
TYR1060
3.363
PHE1061
3.541
ALA1062
3.658
LYS1067
3.594
SER1068
2.902
TYR1071
3.422
GLY1074
4.743
ILE1075
3.790
GLU1138
3.681
PDB ID: 4BUD      Crystal structure of human tankyrase 2 in complex with 2-(4-tert- butylphenyl)-1,4-dihydroquinazolin-4-one
Method X-ray diffraction Resolution 2.50 Å Mutation No [2]
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
3.439
GLY1032
2.779
SER1033
3.645
PRO1034
3.901
PHE1035
3.617
ARG1047
4.024
HIS1048
3.781
ALA1049
3.697
TYR1050
3.548
Residue
Distance (Å)
TYR1060
3.339
PHE1061
3.976
ALA1062
3.671
LYS1067
3.407
SER1068
3.060
TYR1071
3.427
GLY1074
4.871
ILE1075
4.226
GLU1138
3.449
References  Top
REF 1 Discovery of potent and selective nonplanar tankyrase inhibiting nicotinamide mimics. Bioorg Med Chem. 2015 Aug 1;23(15):4139-4149.
REF 2 para-Substituted 2-phenyl-3,4-dihydroquinazolin-4-ones as potent and selective tankyrase inhibitors. ChemMedChem. 2013 Dec;8(12):1978-85.

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