Structure of PDB 4k4e Chain A Binding Site BS02

Receptor Information
>4k4e Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKV
VNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAY
IGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCR
VTLGKSFLQFSTMKMAHAPPGHHSVIGRPSAYAEYVIYRGEQAYPEYLIT
YQIMKPEH
Ligand information
Ligand IDK4E
InChIInChI=1S/C22H25ClN4O3/c1-30-20-11-6-14(23)12-18(20)24-13-21(28)25-15-7-9-16(10-8-15)27-19-5-3-2-4-17(19)26-22(27)29/h2-6,11-12,15-16,24H,7-10,13H2,1H3,(H,25,28)(H,26,29)/t15-,16-
InChIKeyACLPRRFIFVCSJV-WKILWMFISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1NCC(=O)NC2CCC(CC2)N3c4ccccc4NC3=O)Cl
CACTVS 3.370COc1ccc(Cl)cc1NCC(=O)N[C@H]2CC[C@@H](CC2)N3C(=O)Nc4ccccc34
CACTVS 3.370COc1ccc(Cl)cc1NCC(=O)N[CH]2CC[CH](CC2)N3C(=O)Nc4ccccc34
ACDLabs 12.01Clc1cc(c(OC)cc1)NCC(=O)NC4CCC(N3c2ccccc2NC3=O)CC4
FormulaC22 H25 Cl N4 O3
NameN~2~-(5-chloro-2-methoxyphenyl)-N-[trans-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)cyclohexyl]glycinamide
ChEMBL
DrugBank
ZINC
PDB chain4k4e 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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PDB4k4e Discovery of novel, induced-pocket binding oxazolidinones as potent, selective, and orally bioavailable tankyrase inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		H1184 S1186 F1188 I1192 F1197 D1198 H1201 Y1203 I1212 Y1213 Y1224 G1227
Binding residue
(residue number reindexed from 1)		H81 S83 F85 I89 F94 D95 H98 Y100 I109 Y110 Y121 G124
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.62,IC50=24nM
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:4k4e, PDBe:4k4e, PDBj:4k4e
PDBsum4k4e
PubMed23701517
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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