Structure of PDB 5fpf Chain B Binding Site BS02

Receptor Information
>5fpf Chain B (length=159) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQF
Ligand information
Ligand ID5ZI
InChIInChI=1S/C27H21N5O3/c33-24(15-14-23-30-21-8-2-1-7-20(21)27(35)32-23)29-19-12-10-18(11-13-19)26(34)31-22-9-3-5-17-6-4-16-28-25(17)22/h1-13,16H,14-15H2,(H,29,33)(H,31,34)(H,30,32,35)
InChIKeyHILQRGHXDPSDBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)C(=O)Nc4cccc5cccnc45
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)CCC(=O)Nc3ccc(cc3)C(=O)Nc4cccc5c4nccc5
FormulaC27 H21 N5 O3
Name4-[3-(4-oxo-3,4-dihydroquinazolin-2- yl)propanamido]-N-(quinolin-8-yl)benzamide
ChEMBLCHEMBL4098188
DrugBank
ZINCZINC000584905226
PDB chain5fpf Chain B Residue 2112 [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]
PDB5fpf Design, Synthesis and Evaluation of Novel Dual- Binding Inhibitors of the Tankyrases and Wnt Signalling.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 A1038 I1039 G1043 F1044 D1045 H1048 Y1050 I1059 Y1060 F1061 A1062 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 F84 A87 I88 G92 F93 D94 H97 Y99 I108 Y109 F110 A111 Y120
Annotation score1
Binding affinityBindingDB: IC50=0.204174nM
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:5fpf, PDBe:5fpf, PDBj:5fpf
PDBsum5fpf
PubMed
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

[Back to BioLiP]