Structure of PDB 6o9y Chain A Binding Site BS01

Receptor Information
>6o9y Chain A (length=500) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFP
THYKDLWDNKHVKMPCSEQNLYPVTAGSRWELIQTALLNKFTRPQNLKDA
ILKYNVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPN
ICTQPIPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNSSYPDINFNR
LFEGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPEWERCEK
PLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLINP
ELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSERDD
WQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSENLS
AVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRDIYS
MHIFLTERKLTVGDVYKLLLRYYNEECRNCSTPGPDIKLYPFIYHAVESC
Ligand information
Ligand IDM0V
InChIInChI=1S/C14H21N5O4/c1-16-12-11(13(21)17(2)14(16)22)19(9-15-12)8-10(20)7-18-3-5-23-6-4-18/h9-10,20H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyMPDQZYFYTXUHCN-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)C[C@H](CN3CCOCC3)O)C(=O)N(C1=O)C
CACTVS 3.385CN1C(=O)N(C)c2ncn(C[C@@H](O)CN3CCOCC3)c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)CC(CN3CCOCC3)O)C(=O)N(C1=O)C
ACDLabs 12.01O=C2N(C)C(=O)c3n(CC(O)CN1CCOCC1)cnc3N2C
CACTVS 3.385CN1C(=O)N(C)c2ncn(C[CH](O)CN3CCOCC3)c2C1=O
FormulaC14 H21 N5 O4
Name7-[(2S)-2-hydroxy-3-(morpholin-4-yl)propyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
ChEMBL
DrugBank
ZINCZINC000019720314
PDB chain6o9y 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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PDB6o9y Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Q754 Y795 F902
Binding residue
(residue number reindexed from 1)		Q291 Y332 F439
Annotation score1
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:6o9y, PDBe:6o9y, PDBj:6o9y
PDBsum6o9y
PubMed31827085
UniProtQ86W56|PARG_HUMAN Poly(ADP-ribose) glycohydrolase (Gene Name=PARG)

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