Structure of PDB 4k4f Chain B Binding Site BS02

Receptor Information
>4k4f Chain B (length=203) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKV
VNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAY
GMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVT
LGKSFLQFSTMKMAHAPPGHHSVIGRYAEYVIYRGEQAYPEYLITYQIMK
PEH
Ligand information
Ligand IDK4F
InChIInChI=1S/C27H23N3O3/c1-27(2)24(19-8-4-3-5-9-19)30(26(32)33-27)21-15-13-20(14-16-21)25(31)29-22-12-6-10-18-11-7-17-28-23(18)22/h3-17,24H,1-2H3,(H,29,31)/t24-/m0/s1
InChIKeyLUYWAGVRXKSNLL-DEOSSOPVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(C(N(C(=O)O1)c2ccc(cc2)C(=O)Nc3cccc4c3nccc4)c5ccccc5)C
OpenEye OEToolkits 1.7.6CC1([C@@H](N(C(=O)O1)c2ccc(cc2)C(=O)Nc3cccc4c3nccc4)c5ccccc5)C
CACTVS 3.370CC1(C)OC(=O)N([C@H]1c2ccccc2)c3ccc(cc3)C(=O)Nc4cccc5cccnc45
ACDLabs 12.01O=C(Nc2c1ncccc1ccc2)c5ccc(N4C(=O)OC(C)(C)C4c3ccccc3)cc5
CACTVS 3.370CC1(C)OC(=O)N([CH]1c2ccccc2)c3ccc(cc3)C(=O)Nc4cccc5cccnc45
FormulaC27 H23 N3 O3
Name4-[(4S)-5,5-dimethyl-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(quinolin-8-yl)benzamide
ChEMBLCHEMBL2381958
DrugBank
ZINCZINC000095921037
PDB chain4k4f Chain B 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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PDB4k4f Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H1184 P1187 F1188 A1191 G1196 F1197 D1198 H1201 G1211 I1212 Y1213
Binding residue
(residue number reindexed from 1)		H81 P84 F85 A88 G93 F94 D95 H98 G106 I107 Y108
Annotation score1
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:4k4f, PDBe:4k4f, PDBj:4k4f
PDBsum4k4f
PubMed23701517
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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