Structure of PDB 7kg1 Chain A Binding Site BS01

Receptor Information
>7kg1 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]
KKWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPT
HYKDLWDNKHVKMPCSEQNLAGSRWELIQTALLNKFTRPQNLKDAILKYN
VAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQP
IPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYPDINF
NRLFEGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPEWERC
EKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLI
NPELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSER
DDWQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSEN
LSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRDI
YSMHIFLTERKLTVGDVYKLLLRYYNEECRNCSTPGPDIKLYPFIYHAVE
S
Ligand information
Ligand IDWDD
InChIInChI=1S/C13H20N6O3/c1-17-10-9(11(20)18(2)13(17)21)15-12(16-10)14-3-4-19-5-7-22-8-6-19/h3-8H2,1-2H3,(H2,14,15,16)
InChIKeyBAASUQZVWLHLKR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2nc(NCCN3CCOCC3)[nH]c2C1=O
OpenEye OEToolkits 2.0.7CN1c2c([nH]c(n2)NCCN3CCOCC3)C(=O)N(C1=O)C
ACDLabs 12.01C(Nc1nc2c(n1)C(=O)N(C)C(N2C)=O)CN3CCOCC3
FormulaC13 H20 N6 O3
Name1,3-dimethyl-8-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-1H-purine-2,6-dione
ChEMBL
DrugBank
ZINCZINC000019815306
PDB chain7kg1 Chain A Residue 1004 [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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PDB7kg1 Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Y795 F902
Binding residue
(residue number reindexed from 1)		Y334 F441
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:7kg1, PDBe:7kg1, PDBj:7kg1
PDBsum7kg1
PubMed33636189
UniProtQ86W56|PARG_HUMAN Poly(ADP-ribose) glycohydrolase (Gene Name=PARG)

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