Structure of PDB 4epp Chain B Binding Site BS01

Receptor Information
>4epp Chain B (length=439) Species: 5911 (Tetrahymena thermophila) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DYQFPLPQKNSELWIIQKKTLQDLSSGKQKLDSFQSLESILEILRDSKNQ
NDEKYFNLKAVFEQLDKEEQTYFLEQFIPKICQLVLKIKKKQLKNQIPKE
SKIYEAAFSREEISYYVSCMFLCILKDQDRKIYKDFRLIYLKDLVQQINI
RRQEKIKCFYEYLKQALDFSEKESKEVVIFQRINCGQLEDYENWVDKLKA
IKLKNVQLTDDKLIEDFPGTLQVDFANCDIGGGILGNGLVQEEIRFCVCP
EMLVSLLVFDQSMEANEVIIMKGIKQYSDYQGYSNSFRFVKMGNSKIQKQ
KRNNPQTILAIDALCFNSSDNQFSEVNVSRELNKSYMGFKQEDQLKTIST
GKWGCGAFLGVFDLKFAIQWIASSRSNKKMIICTFQDEQTTKQIQQVFDL
YKQKNASIFLKLVMDYPNSKYMEDYTLLEYLIELGKEKA
Ligand information
Ligand IDAPR
InChIInChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKeySRNWOUGRCWSEMX-KEOHHSTQSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
FormulaC15 H23 N5 O14 P2
NameADENOSINE-5-DIPHOSPHORIBOSE
ChEMBLCHEMBL1231026
DrugBank
ZINCZINC000017654550
PDB chain4epp Chain B Residue 501 [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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PDB4epp Structure and mechanism of a canonical poly(ADP-ribose) glycohydrolase.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		L226 I227 F238 N240 V253 Q254 E255 E256 Y296 K365 G367 G369 A370 F371 F398
Binding residue
(residue number reindexed from 1)		L213 I214 F225 N227 V240 Q241 E242 E243 Y283 K352 G354 G356 A357 F358 F385
Annotation score5
Enzymatic activity
Enzyme Commision number 3.2.1.143: poly(ADP-ribose) glycohydrolase.
Gene Ontology
Molecular Function
GO:0004649 poly(ADP-ribose) glycohydrolase activity
GO:0016787 hydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006282 regulation of DNA repair
GO:0009225 nucleotide-sugar metabolic process
GO:1990966 ATP generation from poly-ADP-D-ribose
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4epp, PDBe:4epp, PDBj:4epp
PDBsum4epp
PubMed22673905
UniProtI6L8L8

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