Structure of PDB 5ads Chain A Binding Site BS02

Receptor Information
>5ads Chain A (length=162) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAM
Ligand information
Ligand IDQNS
InChIInChI=1S/C25H25ClN2O5/c1-31-19-7-4-17(5-8-19)25(10-13-32-14-11-25)16-27-23(29)20-9-6-18(15-21(20)26)28-24(30)22-3-2-12-33-22/h2-9,12,15H,10-11,13-14,16H2,1H3,(H,27,29)(H,28,30)
InChIKeyPFKDFLVWKSDYJO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(cc3Cl)NC(=O)c4ccco4
CACTVS 3.385COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4occc4)cc3Cl
FormulaC25 H25 Cl N2 O5
NameN-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]furan-2-carboxamide
ChEMBLCHEMBL3752386
DrugBank
ZINCZINC000144381548
PDB chain5ads Chain A Residue 2117 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ads Development and Structural Analysis of Adenosine Site Binding Tankyrase Inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H1031 P1034 F1035 I1039 F1044 D1045 H1048 I1051 G1053 I1059 Y1060 Y1071 I1075
Binding residue
(residue number reindexed from 1)		H80 P83 F84 I88 F93 D94 H97 I100 G102 I108 Y109 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=2.15uM
PDBbind-CN: -logKd/Ki=5.67,IC50=2.15uM
BindingDB: IC50=2150nM
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:5ads, PDBe:5ads, PDBj:5ads
PDBsum5ads
PubMed26706174
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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