Structure of PDB 6hxr Chain B Binding Site BS01

Receptor Information
>6hxr Chain B (length=238) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMGWAAAREAAGRDMLAADLRCSLFASALQSYKRDSVLRPFPASYARGDC
KDFEALLADASKLPNLKELLQSSGDNHKRAWDLVSWILSSKVLTIHSAGK
AEFEKIQKLTGAPHTPVPAPDFLFEIEYFDPANAKFYETKGERDLIYAFH
GSRLENFHSIIHNGLHCHGEGTYLTSDLSLALIYSPHGHGWQHSLLGPIL
SCVAVCEVIDHPDIPPKYFVVTNNQLLRVKYLLVYSQK
Ligand information
Ligand IDUHB
InChIInChI=1S/C24H25N9O6/c25-20-16-21(28-10-27-20)33(11-29-16)24-18(36)17(35)19(39-24)23(38)32-6-4-31(5-7-32)9-15(34)30-14-3-1-2-12-13(14)8-26-22(12)37/h1-3,8,10-11,17-19,24,35-36H,4-7,9H2,(H,26,37)(H2,25,27,28)/b30-14-/t17-,18+,19-,24+/m0/s1
InChIKeyQEUOCRGVJJDDTK-VBFAUCSFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)CNC2=O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)N4CCN(CC4)CC(=O)Nc5cccc6C(=O)NCc56
OpenEye OEToolkits 1.7.6c1cc2c(c(c1)NC(=O)CN3CCN(CC3)C(=O)C4C(C(C(O4)n5cnc6c5ncnc6N)O)O)CNC2=O
ACDLabs 12.01O=C6C5=CC=C/C(=N/C(=O)CN4CCN(C(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CC4)C5=CN6
FormulaC24 H27 N9 O6
Name2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide
ChEMBL
DrugBank
ZINC
PDB chain6hxr Chain B Residue 301 [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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PDB6hxr Human PARP16 (ARTD15) IN COMPLEX WITH EB-47
Resolution2.9 Å
Binding residue
(original residue number in PDB)		H152 G153 S154 S161 I162 L167 H168 Y182 A190 Y193
Binding residue
(residue number reindexed from 1)		H150 G151 S152 S159 I160 L165 H166 Y173 A181 Y184
Annotation score1
Enzymatic activity
Enzyme Commision number 2.4.2.-
Gene Ontology
Molecular Function
GO:0003950 NAD+-protein poly-ADP-ribosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:6hxr, PDBe:6hxr, PDBj:6hxr
PDBsum6hxr
PubMed
UniProtQ8N5Y8|PAR16_HUMAN Protein mono-ADP-ribosyltransferase PARP16 (Gene Name=PARP16)

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