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Receptor Information

>4dvi Chain B (length=200) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QGTILLDLAPEDKEYQSVEEEMQSTIREHRDGGNAGGIFNRYNVIRIQKV
VNKKLRERFCHRQKEVSEENHNHHNERMLFHGSPFINAIIHKGFDERHAY
IGAGIYFAENSSKSNQYVYGIGGGTGCPTHKDRSCYICHRQMLFCRVTLG
KSFLQFSTMKMAHAPPGHHSVIGRYAEYVIYRGEQAYPEYLITYQIMKPE

Ligand ID

2IW

InChI

InChI=1S/C26H21N3O3/c1-14-11-12-27-23-19(14)3-2-4-20(23)28-24(30)15-7-9-18(10-8-15)29-25(31)21-16-5-6-17(13-16)22(21)26(29)32/h2-12,16-17,21-22H,13H2,1H3,(H,28,30)/t16-,17+,21-,22+

InChIKey

BLPUCTSDPCUHQQ-NEAWWFDSSA-N

SMILES

Software	SMILES
CACTVS 3.370	Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O)cccc12
OpenEye OEToolkits 1.7.6	Cc1ccnc2c1cccc2NC(=O)c3ccc(cc3)N4C(=O)[C@H]5[C@@H]6C[C@H]([C@H]5C4=O)C=C6
CACTVS 3.370	Cc1ccnc2c(NC(=O)c3ccc(cc3)N4C(=O)[CH]5[CH]6C[CH](C=C6)[CH]5C4=O)cccc12
OpenEye OEToolkits 1.7.6	Cc1ccnc2c1cccc2NC(=O)c3ccc(cc3)N4C(=O)C5C6CC(C5C4=O)C=C6
ACDLabs 12.01	O=C(Nc2c1nccc(c1ccc2)C)c3ccc(cc3)N5C(=O)C6C4C=CC(C4)C6C5=O

Formula

C26 H21 N3 O3

Name

4-[(3aR,4S,7R,7aS)-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl]-N-(4-methylquinolin-8-yl)benzamide;
IWR-2

PDB chain

4dvi Chain B Residue 1402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4dvi Novel binding mode of a potent and selective tankyrase inhibitor.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	S1186 F1188 A1191 K1195 G1196 F1197 D1198 H1201 A1202 Y1203 G1211 I1212 Y1213
Binding residue (residue number reindexed from 1)	S83 F85 A88 K92 G93 F94 D95 H98 A99 Y100 G104 I105 Y106
Annotation score	1

Enzyme Commision number

2.4.2.-
2.4.2.30: NAD(+) ADP-ribosyltransferase.

	Molecular Function
GO:0003950	NAD+-protein poly-ADP-ribosyltransferase activity

PDB	RCSB:4dvi, PDBe:4dvi, PDBj:4dvi
PDBsum	4dvi
PubMed	22438990
UniProt	O95271\|TNKS1_HUMAN Poly [ADP-ribose] polymerase tankyrase-1 (Gene Name=TNKS)

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Structure of PDB 4dvi Chain B Binding Site BS02