Structure of PDB 4li7 Chain A Binding Site BS01

Receptor Information
>4li7 Chain A (length=201) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVV
NKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAGM
FGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLG
KSFLQFSTIKMAHAPPGHHSVIGRYAEYVIYRGEQAYPEYLITYQIMKPE
A
Ligand information
Ligand ID1XP
InChIInChI=1S/C23H23ClFN3O3/c1-31-21-13-20(24)17(14-26)12-19(21)23(30)27-8-11-28-9-6-16(7-10-28)22(29)15-2-4-18(25)5-3-15/h2-5,12-13,16H,6-11H2,1H3,(H,27,30)
InChIKeyLTVIGJUDBNCHPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cc(Cl)c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(F)cc3)C#N
ACDLabs 12.01Fc1ccc(cc1)C(=O)C3CCN(CCNC(=O)c2cc(C#N)c(Cl)cc2OC)CC3
OpenEye OEToolkits 1.7.6COc1cc(c(cc1C(=O)NCCN2CCC(CC2)C(=O)c3ccc(cc3)F)C#N)Cl
FormulaC23 H23 Cl F N3 O3
Name4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide
ChEMBLCHEMBL2419696
DrugBank
ZINCZINC000059511392
PDB chain4li7 Chain A Residue 1405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4li7 Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H1184 G1185 F1188 A1191 K1195 G1196 F1197 D1198 H1201 Y1213 S1221 Y1224 I1228
Binding residue
(residue number reindexed from 1)		H80 G81 F84 A87 K91 G92 F93 D94 H97 Y106 S114 Y117 I121
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.11,IC50=0.770uM
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:4li7, PDBe:4li7, PDBj:4li7
PDBsum4li7
PubMed23844574
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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