Structure of PDB 3uel Chain C Binding Site BS01

Receptor Information
>3uel Chain C (length=521) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YVPPNLPPDKKWLGTPIEEMRKMPRCGVRLPLLRPSASHTVTVRVDLLRA
GEVPKPFPTHYKDLWDNKHVKMPCSEQNLYPVEDENGERTAGSRWELIQT
ALLNKFTRPQNLKDAILKYNVAYSKKWDFTALVDFWDKVLEEAEAQHLYQ
SILPDMVKIALCLPNICTQPIPLLKQKMNHSVTMSQEQIASLLANAFFCT
FPRRNAKMKSEYSSYPDINFNRLFEGRSSRKPEKLKTLFCYFRRVTEKKP
TGLVTFTRQSLEDFPEWERCDKPLTRLHVTYEGTIEGNGRGMLQVDFANR
FVGGGVTGAGLVQEEIRFLINPELIVSRLFTEVLDHNECLIITGTEQYSE
YTGYAETYRWARSHEDGSEKDDWQRCCTEIVAIDALHFRRYLDQFVPEKV
RRELNKAYCGFLRPGVPPENLSAVATGNWGCGAFGGDARLKALIQLLAAA
AAERDVVYFTFGDSELMRDIYSMHTFLTERKLNVGKVYRLLLRYYREECR
DCSSPGPDTKLYPFIYHAAES
Ligand information
Ligand IDA1R
InChIInChI=1S/C15H24N6O12P2/c16-13-9-14(19-4-18-13)21(5-20-9)15-12(25)11(24)8(32-15)3-31-35(28,29)33-34(26,27)30-2-6-10(23)7(22)1-17-6/h4-8,10-12,15,17,22-25H,1-3H2,(H,26,27)(H,28,29)(H2,16,18,19)/t6-,7+,8-,10-,11-,12-,15-/m1/s1
InChIKeyNDQDTBCXPOIQGT-UHNJQBFTSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=P(O)(OCC1NCC(O)C1O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)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](CN4)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(CN4)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4NC[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]4NC[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O
FormulaC15 H24 N6 O12 P2
Name5'-O-[(S)-{[(S)-{[(2R,3R,4S)-3,4-DIHYDROXYPYRROLIDIN-2-YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY)PHOSPHORYL]ADENOSINE
ChEMBLCHEMBL1230692
DrugBank
ZINCZINC000016052290
PDB chain3uel Chain C Residue 1001 [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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PDB3uel Structure of mammalian poly(ADP-ribose) glycohydrolase reveals a flexible tyrosine clasp as a substrate-binding element.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		F734 N736 V749 Q750 E751 Y791 N865 G867 C868 G869 A870 F871
Binding residue
(residue number reindexed from 1)		F297 N299 V312 Q313 E314 Y354 N428 G430 C431 G432 A433 F434
Annotation score3
Binding affinityBindingDB: IC50=100nM
Enzymatic activity
Enzyme Commision number 3.2.1.143: poly(ADP-ribose) glycohydrolase.
Gene Ontology
Molecular Function
GO:0004649 poly(ADP-ribose) glycohydrolase activity
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006282 regulation of DNA repair

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3uel, PDBe:3uel, PDBj:3uel
PDBsum3uel
PubMed22609859
UniProtQ9QYM2|PARG_RAT Poly(ADP-ribose) glycohydrolase (Gene Name=Parg)

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