Structure of PDB 4n4t Chain A Binding Site BS02

Receptor Information
>4n4t Chain A (length=212) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKV
VNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAY
IGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCR
VTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPE
YLITYQIMKPEH
Ligand information
Ligand ID2GV
InChIInChI=1S/C26H23N5O2/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)19-15-21(23(27)30-16-19)24-28-13-6-14-29-24/h3-16,22H,1-2H3,(H2,27,30)/t22-/m0/s1
InChIKeyBGDLETKJFQIBLX-QFIPXVFZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1([C@@H](N(C(=O)O1)c2ccc(cc2)c3cc(c(nc3)N)c4ncccn4)c5ccccc5)C
CACTVS 3.385CC1(C)OC(=O)N([C@H]1c2ccccc2)c3ccc(cc3)c4cnc(N)c(c4)c5ncccn5
ACDLabs 12.01O=C2OC(C)(C)C(c1ccccc1)N2c5ccc(c4cc(c3ncccn3)c(nc4)N)cc5
OpenEye OEToolkits 1.7.6CC1(C(N(C(=O)O1)c2ccc(cc2)c3cc(c(nc3)N)c4ncccn4)c5ccccc5)C
CACTVS 3.385CC1(C)OC(=O)N([CH]1c2ccccc2)c3ccc(cc3)c4cnc(N)c(c4)c5ncccn5
FormulaC26 H23 N5 O2
Name(4S)-3-{4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]phenyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
ChEMBLCHEMBL3099720
DrugBank
ZINCZINC000095921039
PDB chain4n4t Chain A Residue 1402 [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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PDB4n4t Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
Resolution2.315 Å
Binding residue
(original residue number in PDB)		H1184 F1188 A1191 I1192 F1197 D1198 H1201 F1208 Y1213
Binding residue
(residue number reindexed from 1)		H81 F85 A88 I89 F94 D95 H98 F105 Y110
Annotation score1
Binding affinityMOAD: ic50=0.049uM
PDBbind-CN: -logKd/Ki=7.31,IC50=49nM
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:4n4t, PDBe:4n4t, PDBj:4n4t
PDBsum4n4t
PubMed24900633
UniProtQ6PFX9|TNKS1_MOUSE Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=Tnks)

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