Structure of PDB 6oa0 Chain A Binding Site BS01

Receptor Information
>6oa0 Chain A (length=501) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DKKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFP
THYKDLWDNKHVKMPCSEQNLYPVTAGSRWELIQTALLNKFTRPQNLKDA
ILKYNVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPN
ICTQPIPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNASSYPDINFN
RLFEGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPEWERCE
KPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLIN
PELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSERD
DWQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSENL
SAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRDIY
SMHIFLTERKLTVGDVYKLLLRYYNEECRNCSTPGPDIKLYPFIYHAVES
C
Ligand information
Ligand IDM1D
InChIInChI=1S/C11H14N4O4/c1-13-9-8(10(18)14(2)11(13)19)15(6-12-9)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17)
InChIKeyKCQMWMWEALWVLJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1N(C(=O)c2c(N1C)ncn2CCCC(O)=O)C
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)CCCC(=O)O)C(=O)N(C1=O)C
CACTVS 3.385CN1C(=O)N(C)c2ncn(CCCC(O)=O)c2C1=O
FormulaC11 H14 N4 O4
Name4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)butanoic acid
ChEMBL
DrugBank
ZINCZINC000003394292
PDB chain6oa0 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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PDB6oa0 Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y795 F902
Binding residue
(residue number reindexed from 1)		Y333 F440
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:6oa0, PDBe:6oa0, PDBj:6oa0
PDBsum6oa0
PubMed31827085
UniProtQ86W56|PARG_HUMAN Poly(ADP-ribose) glycohydrolase (Gene Name=PARG)

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