Structure of PDB 4j22 Chain B Binding Site BS02

Receptor Information
>4j22 Chain B (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 IDAJ7
InChIInChI=1S/C23H24ClN3O3/c1-15-12-22(28)26-21-14-16(2-4-18(15)21)19-5-3-17(13-20(19)24)23(29)25-6-7-27-8-10-30-11-9-27/h2-5,12-14H,6-11H2,1H3,(H,25,29)(H,26,28)
InChIKeyQJNFNCVAIRRBKM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4
ACDLabs 12.01O=C2C=C(c1ccc(cc1N2)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4)C
CACTVS 3.370CC1=CC(=O)Nc2cc(ccc12)c3ccc(cc3Cl)C(=O)NCCN4CCOCC4
FormulaC23 H24 Cl N3 O3
Name3-chloro-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
ChEMBLCHEMBL2381638
DrugBank
ZINCZINC000095921058
PDB chain4j22 Chain B Residue 1204 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4j22 Fragment-based ligand design of novel potent inhibitors of tankyrases.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 R1047 Y1050 Y1060 S1068 Y1071 G1074 I1075
Binding residue
(residue number reindexed from 1)		H80 G81 F84 R96 Y99 Y109 S117 Y120 G123 I124
Annotation score1
Binding affinityMOAD: Kd=0.018uM
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:4j22, PDBe:4j22, PDBj:4j22
PDBsum4j22
PubMed23672613
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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