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 4'-Fluoroflavone Ligand Info
Canonical SMILES C1=CC=C2C(=C1)C(=O)C=C(O2)C3=CC=C(C=C3)F
InChI 1S/C15H9FO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H
InChIKey ZHXIMGYEMBZGOI-UHFFFAOYSA-N
PubChem Compound ID 261391
Drug Binding Sites of Target  Top
PDB ID: 4HLH      Crystal structure of Tankyrase 2 in complex with 4'-fluoroflavone
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
> Chain A
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
A
> Chain C
MAHSPPGHHS
1124
VTGRPSVNGL
1134
ALAEYVIYRG
1144
EQAYPEYLIT
1154
YQIMRPE
Residue [Chain]
Distance (Å)
PHE1030[A]
4.034
HIS1031[A]
3.399
GLY1032[A]
3.013
SER1033[A]
3.863
PRO1034[A]
4.457
PHE1035[A]
3.814
HIS1048[A]
4.050
ALA1049[A]
3.959
TYR1050[A]
3.559
Residue [Chain]
Distance (Å)
TYR1060[A]
3.361
PHE1061[A]
3.856
ALA1062[A]
3.803
LYS1067[A]
3.528
SER1068[A]
2.896
TYR1071[A]
3.450
ILE1075[A]
3.747
GLU1138[C]
3.433
PDB ID: 4KZL      Crystal structure of human tankyrase 2 in complex with 4'-fluoro flavone
Method X-ray diffraction Resolution 2.00 Å Mutation No [2]
PDB Sequence
> Chain A
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
A
> Chain C
MAHSPPGHHS
1124
VTGRPSVNGL
1134
ALAEYVIYRG
1144
EQAYPEYLIT
1154
YQIMRPE
Residue [Chain]
Distance (Å)
PHE1030[A]
3.912
HIS1031[A]
3.354
GLY1032[A]
2.976
SER1033[A]
3.781
PRO1034[A]
4.291
PHE1035[A]
3.973
HIS1048[A]
4.122
ALA1049[A]
3.875
TYR1050[A]
3.611
Residue [Chain]
Distance (Å)
TYR1060[A]
3.397
PHE1061[A]
3.820
ALA1062[A]
3.737
LYS1067[A]
3.545
SER1068[A]
2.847
TYR1071[A]
3.443
ILE1075[A]
3.826
GLU1138[C]
3.517
References  Top
REF 1 Screening and structural analysis of flavones inhibiting tankyrases. J Med Chem. 2013 May 9;56(9):3507-17.
REF 2 Discovery of tankyrase inhibiting flavones with increased potency and isoenzyme selectivity. J Med Chem. 2013 Oct 24;56(20):7880-9.

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