Structure of PDB 4krs Chain B Binding Site BS02

Receptor Information
>4krs Chain B (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVV
NKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRV
TLGKSFLQFSTIKMAHAPPGHHSVIGRPSVNAYAEYVIYRGEQAYPEYLI
TYQIMKPE
Ligand information
Ligand ID1SX
InChIInChI=1S/C15H18N4OS/c1-15(2,3)11-6-4-10(5-7-11)12(20)16-13-17-18-14-19(13)8-9-21-14/h4-7H,8-9H2,1-3H3,(H,16,17,20)
InChIKeyVNFVQSRTHCEODA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc3SCCn23
OpenEye OEToolkits 1.7.6CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc3n2CCS3
ACDLabs 12.01O=C(Nc1nnc2SCCn12)c3ccc(cc3)C(C)(C)C
FormulaC15 H18 N4 O S
Name4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide
ChEMBLCHEMBL1594868
DrugBank
ZINC
PDB chain4krs Chain B Residue 1403 [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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PDB4krs Structure-Efficiency Relationship of [1,2,4]Triazol-3-ylamines as Novel Nicotinamide Isosteres that Inhibit Tankyrases.
Resolution2.29 Å
Binding residue
(original residue number in PDB)		H1184 G1185 S1186 F1188 Y1203 Y1213 S1221 Y1224 I1228
Binding residue
(residue number reindexed from 1)		H80 G81 S82 F84 Y99 Y109 S117 Y120 I124
Annotation score1
Binding affinityMOAD: ic50=0.299uM
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:4krs, PDBe:4krs, PDBj:4krs
PDBsum4krs
PubMed23879431
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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