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 EB-47 Ligand Info
Canonical SMILES C1CN(CCN1CC(=O)NC2=CC=CC3=C2CNC3=O)C(=O)C4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O
InChI 1S/C24H27N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,10-11,17-19,24,35-36H,4-9H2,(H,26,37)(H,30,34)(H2,25,27,28)/t17-,18+,19-,24+/m0/s1
InChIKey DDFLFKTXUWPNMV-UAKAABGRSA-N
PubChem Compound ID 9871899
Drug Binding Sites of Target  Top
PDB ID: 4BJ9      Crystal structure of human tankyrase 2 in complex with EB-47
Method X-ray diffraction Resolution 2.05 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
AAHSPPGHHS
1124
VTGRPSVNGL
1134
ALAEYVIYRG
1144
EQAYPEYLIT
1154

YQIMRPE
Residue
Distance (Å)
PHE1030
3.883
HIS1031
2.819
GLY1032
2.702
SER1033
2.875
PHE1035
3.478
ALA1038
3.516
ILE1039
3.733
LYS1042
4.546
GLY1043
2.947
PHE1044
3.677
ASP1045
3.279
HIS1048
3.407
ALA1049
3.177
TYR1050
4.701
Residue
Distance (Å)
ILE1051
3.433
GLY1052
4.947
GLY1053
4.221
GLY1056
4.869
GLY1058
3.255
ILE1059
4.429
TYR1060
3.229
PHE1061
4.268
ALA1062
3.849
LYS1067
3.966
SER1068
2.739
TYR1071
3.473
ILE1075
3.696
GLU1138
3.332
PDB ID: 4TK5      Crystal Structure of human Tankyrase 2 in complex with EB47.
Method X-ray diffraction Resolution 2.02 Å Mutation No [2]
PDB Sequence
PDDKEFQSVE
969
EEMQSTVREH
979
RDGGHAGGIF
989
NRYNILKIQK
999
VCNKKLWERY
1009

THRRKEVSEE
1019
NHNHANERML
1029
FHGSPFVNAI
1039
IHKGFDERHA
1049
YIGGMFGAGI
1059

YFAENSSKSN
1069
QYVYGIGGGT
1079
GCPVHKDRSC
1089
YICHRQLLFC
1099
RVTLGKSFLQ
1109

FSAMKMAHSP
1119
PGHHSVTGRP
1129
SVNGLALAEY
1139
VIYRGEQAYP
1149
EYLITYQIMR
1159

P
Residue
Distance (Å)
PHE1030
3.770
HIS1031
2.669
GLY1032
2.752
SER1033
3.279
PRO1034
4.629
PHE1035
3.457
ALA1038
3.547
ILE1039
3.545
LYS1042
4.355
GLY1043
2.678
PHE1044
3.565
ASP1045
3.022
HIS1048
3.544
ALA1049
3.480
Residue
Distance (Å)
TYR1050
4.265
GLY1052
4.119
GLY1053
4.820
GLY1058
3.618
ILE1059
4.774
TYR1060
3.270
PHE1061
4.082
ALA1062
4.193
LYS1067
3.918
SER1068
2.650
TYR1071
3.439
ILE1075
4.343
GLU1138
3.948
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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