Structure of PDB 3w51 Chain A Binding Site BS01

Receptor Information
>3w51 Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAMMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYL
ITYQIMRPE
Ligand information
Ligand IDAJ2
InChIInChI=1S/C10H9NO/c1-7-6-10(12)11-9-5-3-2-4-8(7)9/h2-6H,1H3,(H,11,12)
InChIKeyAPLVPBUBDFWWAD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(O)nc2ccccc12
ACDLabs 12.01Oc1nc2ccccc2c(c1)C
OpenEye OEToolkits 1.7.6Cc1cc(nc2c1cccc2)O
FormulaC10 H9 N O
Name4-methylquinolin-2-ol
ChEMBLCHEMBL424414
DrugBank
ZINCZINC000008586366
PDB chain3w51 Chain A Residue 1201 [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]
PDB3w51 Fragment-based ligand design of novel potent inhibitors of tankyrases.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 S1068 Y1071 E1138
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 S117 Y120 E186
Annotation score1
Binding affinityMOAD: ic50=12uM
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:3w51, PDBe:3w51, PDBj:3w51
PDBsum3w51
PubMed23672613
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

[Back to BioLiP]