Structure of PDB 4m7b Chain C Binding Site BS02

Receptor Information
>4m7b Chain C (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 ID28C
InChIInChI=1S/C14H15N5O/c1-10-8-13(14-17-16-9-19(14)18-10)15-7-6-11-2-4-12(20)5-3-11/h2-5,8-9,15,20H,6-7H2,1H3
InChIKeyIRYZTIMDNVDWKI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(NCCc2ccc(O)cc2)c3nncn3n1
ACDLabs 12.01n1nc2c(cc(nn2c1)C)NCCc3ccc(O)cc3
OpenEye OEToolkits 1.7.6Cc1cc(c2nncn2n1)NCCc3ccc(cc3)O
FormulaC14 H15 N5 O
Name4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol
ChEMBLCHEMBL3238252
DrugBank
ZINCZINC000098208107
PDB chain4m7b Chain C 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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PDB4m7b Design, Synthesis, Crystallographic Studies, and Preliminary Biological Appraisal of New Substituted Triazolo[4,3-b]pyridazin-8-amine Derivatives as Tankyrase Inhibitors.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		G1032 F1035 Y1050 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		G81 F84 Y99 Y109 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=200nM
BindingDB: IC50=200nM
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:4m7b, PDBe:4m7b, PDBj:4m7b
PDBsum4m7b
PubMed24527792
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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