Structure of PDB 4na4 Chain A Binding Site BS01

Receptor Information
>4na4 Chain A (length=505) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKWLGTPIEEMRKMPRCGIHLPSLRPSASHTVTVRVDLLRAGEVPKPFPT
HYKDLWDNKHVKMPCSEQNLYPVTAGSRWELIQTALLNKFTRPQNLKDAI
LKYNVAYSKKWDFTALVDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNI
CTQPIPLLKQKMNHSVTMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYP
DINFNRLFEGRSSRKPEKLKTLFCYFRRVTEKKPTGLVTFTRQSLEDFPE
WERCEKPLTRLHVTYEGTIEGNGRGMLQVDFANRFVGGGVTGAGLVQEEI
RFLINPELIVSRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWARSHED
GSEKDDWQRRCTEIVAIDALHFRRYLDQFVPEKVRRELNKAYCGFLRPGV
PSENLSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSEL
MRDIYSMHTFLTERKLDVGKVYKLLLRYYNEECRNCSTPGPDIKLYPFIY
HAVES
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 chain4na4 Chain A 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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PDB4na4 Crystallographic and biochemical analysis of the mouse poly(ADP-ribose) glycohydrolase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		T718 I719 E720 F731 N733 V746 Q747 E748 E749 Y788 N862 G864 G866 A867 F868 F895
Binding residue
(residue number reindexed from 1)		T268 I269 E270 F281 N283 V296 Q297 E298 E299 Y338 N412 G414 G416 A417 F418 F445
Annotation score3
Binding affinityPDBbind-CN: -logKd/Ki=6.92,IC50=120nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4na4, PDBe:4na4, PDBj:4na4
PDBsum4na4
PubMed24465839
UniProtO88622|PARG_MOUSE Poly(ADP-ribose) glycohydrolase (Gene Name=Parg)

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