Structure of PDB 7ojo Chain BBB Binding Site BS01

Receptor Information
>7ojo Chain BBB (length=160) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFS
Ligand information
Ligand IDWQG
InChIInChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
InChIKeyQMNUDYFKZYBWQX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)C(=O)NC=N2
ACDLabs 12.01N2C=Nc1c(cccc1)C2=O
CACTVS 3.385O=C1NC=Nc2ccccc12
FormulaC8 H6 N2 O
Namequinazolin-4(3H)-one
ChEMBLCHEMBL266540
DrugBank
ZINCZINC000017970819
PDB chain7ojo Chain BBB Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ojo Tankyrase 2 in complex with an inhibitor (OM-153)
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y109 S117 Y120
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:7ojo, PDBe:7ojo, PDBj:7ojo
PDBsum7ojo
PubMed
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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