Structure of PDB 4n4v Chain A Binding Site BS02

Receptor Information
>4n4v Chain A (length=211) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKV
VNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAY
IGGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCR
VTLGKSFLQFSTMKMAHAPPGHHSVIGRPSVNGLAYAEYVIYRGEQAYPE
YLITYQIMKPE
Ligand information
Ligand ID2GY
InChIInChI=1S/C26H29N5O2/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/h3-8,13-17,20,22H,9-12H2,1-2H3,(H2,27,30)/t17-,20-,22-/m0/s1
InChIKeyQTAONPFQLNZKSD-XJABCFGWSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2OC(C)(C)C(c1ccccc1)N2C5CCC(c4cc(c3ncccn3)c(nc4)N)CC5
CACTVS 3.385CC1(C)OC(=O)N([CH]2CC[CH](CC2)c3cnc(N)c(c3)c4ncccn4)[CH]1c5ccccc5
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([C@H]2CC[C@@H](CC2)c3cnc(N)c(c3)c4ncccn4)[C@H]1c5ccccc5
OpenEye OEToolkits 1.7.6CC1([C@@H](N(C(=O)O1)C2CCC(CC2)c3cc(c(nc3)N)c4ncccn4)c5ccccc5)C
FormulaC26 H29 N5 O2
Name(4S)-3-{trans-4-[6-amino-5-(pyrimidin-2-yl)pyridin-3-yl]cyclohexyl}-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
ChEMBLCHEMBL3099716
DrugBank
ZINCZINC000103231388
PDB chain4n4v 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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PDB4n4v Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H1184 S1186 P1187 F1188 A1191 F1197 D1198 H1201 F1208 Y1213
Binding residue
(residue number reindexed from 1)		H81 S83 P84 F85 A88 F94 D95 H98 F105 Y110
Annotation score1
Binding affinityMOAD: ic50=0.002uM
PDBbind-CN: -logKd/Ki=8.70,IC50=2nM
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:4n4v, PDBe:4n4v, PDBj:4n4v
PDBsum4n4v
PubMed24900633
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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