Structure of PDB 4tjy Chain A Binding Site BS02

Receptor Information
>4tjy Chain A (length=199) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVCNKKLWERYTH
RRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYIGGMFGAGIYF
AENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRVTLGKSFLQFS
AMKMAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLITYQIMRP
Ligand information
Ligand ID3GN
InChIInChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m0/s1
InChIKeyJNAHVYVRKWKWKQ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[C@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
ACDLabs 10.04O=C(N)c3c1c(nc(n1)C2(NCCC2)C)ccc3
CACTVS 3.341C[C]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0C[C@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N
FormulaC13 H16 N4 O
Name2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide
ChEMBLCHEMBL497608
DrugBank
ZINCZINC000036470974
PDB chain4tjy 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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PDB4tjy Insights into the binding of PARP inhibitors to the catalytic domain of human tankyrase-2.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H1031 G1032 Y1060 F1061 K1067 S1068 Y1071 E1138
Binding residue
(residue number reindexed from 1)		H70 G71 Y99 F100 K106 S107 Y110 E177
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.44,IC50=0.367uM
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:4tjy, PDBe:4tjy, PDBj:4tjy
PDBsum4tjy
PubMed25286857
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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