Structure of PDB 4li6 Chain A Binding Site BS02

Receptor Information
>4li6 Chain A (length=204) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVV
NKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRV
TLGKSFLQFSTIKMAHAPPGHHSVIGRPYAEYVIYRGEQAYPEYLITYQI
MKPE
Ligand information
Ligand ID1XO
InChIInChI=1S/C23H21N3O2S/c27-22(13-12-17-7-2-1-3-8-17)26(15-18-9-6-14-29-18)16-21-24-20-11-5-4-10-19(20)23(28)25-21/h1-11,14H,12-13,15-16H2,(H,24,25,28)
InChIKeySKYFUELJMZKOQQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCC(=O)N(Cc2cccs2)CC3=Nc4ccccc4C(=O)N3
CACTVS 3.385O=C(CCc1ccccc1)N(CC2=Nc3ccccc3C(=O)N2)Cc4sccc4
ACDLabs 12.01O=C1c4ccccc4N=C(N1)CN(C(=O)CCc2ccccc2)Cc3sccc3
FormulaC23 H21 N3 O2 S
NameN-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide
ChEMBLCHEMBL2419711
DrugBank
ZINCZINC000006813882
PDB chain4li6 Chain A Residue 1406 [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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PDB4li6 Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H1184 G1185 P1187 F1188 Y1203 Y1213 A1215 K1220 S1221 Y1224 I1228
Binding residue
(residue number reindexed from 1)		H80 G81 P83 F84 Y99 Y109 A111 K116 S117 Y120 I124
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.97,IC50=0.106uM
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:4li6, PDBe:4li6, PDBj:4li6
PDBsum4li6
PubMed23844574
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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