Structure of PDB 6hh6 Chain A Binding Site BS01

Receptor Information
>6hh6 Chain A (length=506) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFP
THYKDLWDNKHVKMPCSEQNLYPVAGSRWELIQTALLNKFTRPQNLKDAI
LKYNVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNI
CTQPIPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYP
DINFNRLFEGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPE
WERCEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEI
RFLINPELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHED
GSERDDWQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGV
SSENLSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSEL
MRDIYSMHIFLTERKLTVGDVYKLLLRYYNEECRNCSTPGPDIKLYPFIY
HAVESC
Ligand information
Ligand IDA3R
InChIInChI=1S/C15H24N6O11P2/c16-13-10-14(19-5-18-13)21(6-20-10)15-12(24)11(23)9(31-15)4-30-34(27,28)32-33(25,26)29-3-7-1-8(22)2-17-7/h5-9,11-12,15,17,22-24H,1-4H2,(H,25,26)(H,27,28)(H2,16,18,19)/t7-,8+,9+,11+,12+,15+/m0/s1
InChIKeyPHEYQOBMMIEFLO-IBCGMDAMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C[C@H](CN4)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4C[CH](O)CN4)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4CC(CN4)O)O)O)N
CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@@H]4C[C@@H](O)CN4)[C@@H](O)[C@H]3O
FormulaC15 H24 N6 O11 P2
Name Adenosine Diphosphate (Hydroxymethyl)pyrrolidine monoalcohol
ChEMBL
DrugBank
ZINCZINC000049785398
PDB chain6hh6 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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PDB6hh6 (ADP-ribosyl)hydrolases: Structural Basis for Differential Substrate Recognition and Inhibition.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		I726 E727 F738 N740 V753 Q754 E755 E756 Y795 N869 G871 G873 A874 F875 F902
Binding residue
(residue number reindexed from 1)		I269 E270 F281 N283 V296 Q297 E298 E299 Y338 N412 G414 G416 A417 F418 F445
Annotation score3
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:6hh6, PDBe:6hh6, PDBj:6hh6
PDBsum6hh6
PubMed30472116
UniProtQ86W56|PARG_HUMAN Poly(ADP-ribose) glycohydrolase (Gene Name=PARG)

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