Structure of PDB 8b6m Chain C Binding Site BS02

Receptor Information
>8b6m Chain C (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAM
Ligand information
Ligand IDOY6
InChIInChI=1S/C30H27N5O4S/c1-39-26-11-5-4-10-25(26)33-28(36)20-12-14-21(15-13-20)31-30(38)35(19-22-7-6-18-40-22)17-16-27-32-24-9-3-2-8-23(24)29(37)34-27/h2-15,18H,16-17,19H2,1H3,(H,31,38)(H,33,36)(H,32,34,37)
InChIKeyCHCNDJNLIDGUFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1ccccc1NC(=O)c2ccc(cc2)NC(=O)N(CCC3=Nc4ccccc4C(=O)N3)Cc5cccs5
CACTVS 3.385COc1ccccc1NC(=O)c2ccc(NC(=O)N(CCC3=Nc4ccccc4C(=O)N3)Cc5sccc5)cc2
FormulaC30 H27 N5 O4 S
Name~{N}-(2-methoxyphenyl)-4-[[2-(4-oxidanylidene-3~{H}-quinazolin-2-yl)ethyl-(thiophen-2-ylmethyl)carbamoyl]amino]benzamide
ChEMBL
DrugBank
ZINC
PDB chain8b6m Chain C Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8b6m Tankyrase 2 in complex with an inhibitor
Resolution1.6 Å
Binding residue
(original residue number in PDB)		H1031 G1032 P1034 F1035 A1038 G1043 F1044 D1045 H1048 Y1050 I1059 Y1060 F1061 A1062 K1067 S1068 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 P83 F84 A87 G92 F93 D94 H97 Y99 I108 Y109 F110 A111 K116 S117 Y120 I124
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:8b6m, PDBe:8b6m, PDBj:8b6m
PDBsum8b6m
PubMed
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

[Back to BioLiP]