Structure of PDB 4mt9 Chain B Binding Site BS02

Receptor Information
>4mt9 Chain B (length=202) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKVV
NKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAYI
GGMFGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRV
TLGKSFLQFSTMKMAHAPPGHHSVIGRAEYVIYRGEQAYPEYLITYQIMK
PE
Ligand information
Ligand ID2D6
InChIInChI=1S/C24H24N4O3S/c25-15-16-5-9-18(10-6-16)31-19-11-7-17(8-12-19)26-22(29)13-14-32-24-27-21-4-2-1-3-20(21)23(30)28-24/h1-6,9-10,17,19H,7-8,11-14H2,(H,26,29)(H,27,28,30)/t17-,19-
InChIKeyMCMCBDOVNWSRNM-UAPYVXQJSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O=C(CCSC1=Nc2ccccc2C(=O)N1)N[CH]3CC[CH](CC3)Oc4ccc(cc4)C#N
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(=O)NC(=N2)SCCC(=O)NC3CCC(CC3)Oc4ccc(cc4)C#N
ACDLabs 12.01N#Cc4ccc(OC3CCC(NC(=O)CCSC2=Nc1c(cccc1)C(=O)N2)CC3)cc4
CACTVS 3.385O=C(CCSC1=Nc2ccccc2C(=O)N1)N[C@@H]3CC[C@H](CC3)Oc4ccc(cc4)C#N
FormulaC24 H24 N4 O3 S
NameN-[trans-4-(4-cyanophenoxy)cyclohexyl]-3-[(4-oxo-3,4-dihydroquinazolin-2-yl)sulfanyl]propanamide
ChEMBLCHEMBL3110100
DrugBank
ZINC
PDB chain4mt9 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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PDB4mt9 Development of novel dual binders as potent, selective, and orally bioavailable tankyrase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H1184 G1185 F1188 A1191 H1201 Y1213 S1221 Y1224 E1291
Binding residue
(residue number reindexed from 1)		H80 G81 F84 A87 H97 Y109 S117 Y120 E179
Annotation score1
Binding affinityMOAD: ic50=0.1nM
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:4mt9, PDBe:4mt9, PDBj:4mt9
PDBsum4mt9
PubMed24294969
UniProtO95271|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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