Structure of PDB 6oak Chain A Binding Site BS01

Receptor Information
>6oak Chain A (length=498) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPT
HYKDLWDNKHVKMPCSEQNLYAGSRWELIQTALLNKFTRPQNLKDAILKY
NVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQ
PIPLLKQKMNHSITMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYPDIN
FNRLFEGRSSRKPEKLKTLFCYFRRVTEKKPTGLVTFTRQSLEDFPEWER
CEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFL
INPELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSE
RDDWQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSE
NLSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRD
IYSMHIFLTERKLTVGDVYKLLLRYYNEECRNCGPDIKLYPFIYHAVE
Ligand information
Ligand IDM0M
InChIInChI=1S/C13H21N5O2S2/c1-16-10-9(11(21)17(2)13(16)19)14-12(15-10)22-8-5-18-3-6-20-7-4-18/h12,14-15H,3-8H2,1-2H3/t12-/m0/s1
InChIKeyIDPRQIKRJXLJTP-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1C2=C(C(=S)N(C1=O)C)NC(N2)SCCN3CCOCC3
OpenEye OEToolkits 2.0.7CN1C2=C(C(=S)N(C1=O)C)N[C@@H](N2)SCCN3CCOCC3
ACDLabs 12.01C1COCCN1CCSC3NC2=C(C(N(C(=O)N2C)C)=S)N3
CACTVS 3.385CN1C(=O)N(C)C2=C(N[C@@H](N2)SCCN3CCOCC3)C1=S
CACTVS 3.385CN1C(=O)N(C)C2=C(N[CH](N2)SCCN3CCOCC3)C1=S
FormulaC13 H21 N5 O2 S2
Name(8S)-1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]sulfanyl}-6-sulfanylidene-1,3,6,7,8,9-hexahydro-2H-purin-2-one
ChEMBL
DrugBank
ZINC
PDB chain6oak 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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PDB6oak Selective small molecule PARG inhibitor causes replication fork stalling and cancer cell death.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		T725 I726 V753 Q754 N869 F900 F902
Binding residue
(residue number reindexed from 1)		T265 I266 V293 Q294 N409 F440 F442
Annotation score1
Binding affinityMOAD: ic50=0.4uM
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:6oak, PDBe:6oak, PDBj:6oak
PDBsum6oak
PubMed31827085
UniProtQ86W56|PARG_HUMAN Poly(ADP-ribose) glycohydrolase (Gene Name=PARG)

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