Structure of PDB 4j3l Chain A Binding Site BS02

Receptor Information
>4j3l 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 IDAJ5
InChIInChI=1S/C20H19ClN2O3/c1-12-9-19(24)23-18-11-13(3-5-15(12)18)16-6-4-14(10-17(16)21)20(25)22-7-8-26-2/h3-6,9-11H,7-8H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyBENWFAKBOBCZKA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1=CC(=O)Nc2c1ccc(c2)c3ccc(cc3Cl)C(=O)NCCOC
CACTVS 3.370COCCNC(=O)c1ccc(c(Cl)c1)c2ccc3C(=CC(=O)Nc3c2)C
ACDLabs 12.01O=C(NCCOC)c3ccc(c1ccc2c(c1)NC(=O)C=C2C)c(Cl)c3
FormulaC20 H19 Cl N2 O3
Name3-chloro-N-(2-methoxyethyl)-4-(4-methyl-2-oxo-1,2-dihydroquinolin-7-yl)benzamide
ChEMBLCHEMBL2381639
DrugBank
ZINCZINC000095921059
PDB chain4j3l Chain A 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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PDB4j3l Fragment-based ligand design of novel potent inhibitors of tankyrases.
Resolution2.09 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 Y1050 Y1060 S1068 Y1071 G1074 I1075 E1138
Binding residue
(residue number reindexed from 1)		H80 G81 F84 Y99 Y109 S117 Y120 G123 I124 E186
Annotation score1
Binding affinityMOAD: Kd=0.016uM
PDBbind-CN: -logKd/Ki=7.80,Kd=16nM
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:4j3l, PDBe:4j3l, PDBj:4j3l
PDBsum4j3l
PubMed23672613
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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