Structure of PDB 3kr8 Chain A Binding Site BS02

Receptor Information
>3kr8 Chain A (length=206) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITY
QIMRPE
Ligand information
Ligand IDXAV
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)
InChIKeyKLGQSVMIPOVQAX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1cc(ccc1c2nc3c(c(n2)O)CSCC3)C(F)(F)F
CACTVS 3.352Oc1nc(nc2CCSCc12)c3ccc(cc3)C(F)(F)F
FormulaC14 H11 F3 N2 O S
Name2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol
ChEMBLCHEMBL1086580
DrugBank
ZINCZINC000013467799
PDB chain3kr8 Chain A Residue 1163 [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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PDB3kr8 Structural basis for the interaction between tankyrase-2 and a potent Wnt-signaling inhibitor.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H1031 G1032 F1035 Y1050 Y1060 F1061 A1062 S1068 Y1071 I1075 E1138
Binding residue
(residue number reindexed from 1)		H80 G81 F84 Y99 Y109 F110 A111 S117 Y120 I124 E183
Annotation score1
Binding affinityMOAD: Kd=8nM
PDBbind-CN: -logKd/Ki=8.10,Kd=8nM
BindingDB: IC50=4nM,Kd=10nM
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:3kr8, PDBe:3kr8, PDBj:3kr8
PDBsum3kr8
PubMed20565110
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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