Structure of PDB 4m7b Chain A Binding Site BS02

Receptor Information
>4m7b 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 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 A Residue 1202 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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 I1075
Binding residue
(residue number reindexed from 1)		G81 F84 Y99 Y109 S117 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=200nM
PDBbind-CN: -logKd/Ki=6.70,IC50=0.2uM
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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