Structure of PDB 4bj9 Chain A Binding Site BS02

Receptor Information
>4bj9 Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILIDLSPDDKEFQSVEEEMQSTVREHRDGGHAGGIFNRYNILKIQKVC
NKKLWERYTHRRKEVSEENHNHANERMLFHGSPFVNAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPVHKDRSCYICHRQLLFCRV
TLGKSFLQFSAAHSPPGHHSVTGRPSVNGLALAEYVIYRGEQAYPEYLIT
YQIMRPE
Ligand information
Ligand IDUHB
InChIInChI=1S/C24H25N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,8,10-11,17-19,24,35-36H,4-7,9H2,(H,26,37)(H2,25,27,28)/b30-14-/t17-,18+,19-,24+/m0/s1
InChIKeyQEUOCRGVJJDDTK-VBFAUCSFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)CNC2=O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)C4C(C(C(O4)n5cnc6c5ncnc6N)O)O)CNC2=O
ACDLabs 12.01O=C6C5=CC=C/C(=N/C(=O)CN4CCN(C(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC4)C5=CN6
FormulaC24 H27 N9 O6
Name2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide
ChEMBL
DrugBank
ZINC
PDB chain4bj9 Chain A Residue 2165 [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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PDB4bj9 Evaluation and Structural Basis for the Inhibition of Tankyrases by Parp Inhibitors
Resolution2.05 Å
Binding residue
(original residue number in PDB)		H1031 G1032 S1033 F1035 I1039 H1048 A1049 I1051 G1058 Y1060 S1068 Y1071
Binding residue
(residue number reindexed from 1)		H80 G81 S82 F84 I88 H97 A98 I100 G107 Y109 S117 Y120
Annotation score1
Binding affinityMOAD: ic50=45nM
PDBbind-CN: -logKd/Ki=7.35,IC50=45nM
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:4bj9, PDBe:4bj9, PDBj:4bj9
PDBsum4bj9
PubMed24900770
UniProtQ9H2K2|TNKS2_HUMAN Poly [ADP-ribose] polymerase tankyrase-2 (Gene Name=TNKS2)

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