Structure of PDB 5c5r Chain A Binding Site BS02

Receptor Information
>5c5r Chain A (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSA
Ligand information
Ligand ID0E1
InChIInChI=1S/C12H14N2O2/c1-7(2)11-4-10-9(6-16-11)3-8(5-13)12(15)14-10/h3,7,11H,4,6H2,1-2H3,(H,14,15)/t11-/m1/s1
InChIKeyGVUFLWNXLIHNNK-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)C1Cc2c(cc(c(n2)O)C#N)CO1
ACDLabs 12.01N#Cc1cc2c(nc1O)CC(OC2)C(C)C
OpenEye OEToolkits 1.7.6CC(C)[C@H]1Cc2c(cc(c(n2)O)C#N)CO1
CACTVS 3.370CC(C)[C@H]1Cc2nc(O)c(cc2CO1)C#N
CACTVS 3.370CC(C)[CH]1Cc2nc(O)c(cc2CO1)C#N
FormulaC12 H14 N2 O2
Name(7R)-2-hydroxy-7-(propan-2-yl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
ChEMBL
DrugBank
ZINCZINC000009007567
PDB chain5c5r Chain A Residue 1202 [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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PDB5c5r Fragment-Based Drug Design of Novel Pyranopyridones as Cell Active and Orally Bioavailable Tankyrase Inhibitors.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1050 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 Y99 Y109 S117 Y120
Annotation score1
Binding affinityBindingDB: IC50=1700nM
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:5c5r, PDBe:5c5r, PDBj:5c5r
PDBsum5c5r
PubMed26396691
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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