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 (5s)-5-Methyl-5-[4-(4-Oxidanylidene-3h-Quinazolin-2-Yl)phenyl]imidazolidine-2,4-Dione Ligand Info
Canonical SMILES CC1(C(=O)NC(=O)N1)C2=CC=C(C=C2)C3=NC4=CC=CC=C4C(=O)N3
InChI 1S/C18H14N4O3/c1-18(16(24)21-17(25)22-18)11-8-6-10(7-9-11)14-19-13-5-3-2-4-12(13)15(23)20-14/h2-9H,1H3,(H,19,20,23)(H2,21,22,24,25)/t18-/m0/s1
InChIKey SBPOIJPCJCMVPV-SFHVURJKSA-N
PubChem Compound ID 135566664
Drug Binding Sites of Target  Top
PDB ID: 4BUY      Crystal structure of human tankyrase 2 in complex with 5-methyl-5-(4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl)imidazolidine-2,4-dione
Method X-ray diffraction Resolution 1.90 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
3.998
HIS1031
3.459
GLY1032
2.839
SER1033
3.655
PRO1034
3.153
PHE1035
3.636
ARG1047
3.868
HIS1048
3.788
ALA1049
3.037
TYR1050
3.633
Residue
Distance (Å)
TYR1060
3.302
PHE1061
3.897
ALA1062
3.780
LYS1067
3.455
SER1068
2.801
TYR1071
3.382
GLY1074
4.018
ILE1075
3.295
GLU1138
3.438
PDB ID: 5OWT      Crystal structure of TNKS2 in complex with (5S)-5-methyl-5-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]imidazolidine-2,4-dione
Method X-ray diffraction Resolution 2.20 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
APGHHSVTGR
1128
PSVNGLALAE
1138
YVIYRGEQAY
1148
PEYLITYQIM
1158

RPE
Residue
Distance (Å)
PHE1030
4.060
HIS1031
3.456
GLY1032
2.912
SER1033
3.806
PRO1034
3.578
PHE1035
3.492
ARG1047
3.192
HIS1048
3.441
ALA1049
3.076
TYR1050
3.693
Residue
Distance (Å)
ILE1051
4.688
TYR1060
3.291
PHE1061
4.129
ALA1062
3.909
LYS1067
3.544
SER1068
2.838
TYR1071
3.332
GLY1074
4.925
ILE1075
3.847
GLU1138
3.272
References  Top
REF 1 para-Substituted 2-phenyl-3,4-dihydroquinazolin-4-ones as potent and selective tankyrase inhibitors. ChemMedChem. 2013 Dec;8(12):1978-85.
REF 2 2-Phenylquinazolinones as dual-activity tankyrase-kinase inhibitors. Sci Rep. 2018 Jan 26;8(1):1680.

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