Structure of PDB 7kg8 Chain A Binding Site BS01

Receptor Information
>7kg8 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
HYKDLWDNKHVKMPCSEQNLYAGSRWELIQTALLNKFTRPQNLKDAILKY
NVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQ
PIPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNAKMKSEYSSYPDIN
FNRLFEGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPEWER
CEKPLTRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFL
INPELIISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSE
RDDWQRRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSE
NLSAVATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRD
IYSMHIFLTERKLTVGDVYKLLLRYYNEECRNCTPGPDIKLYPFIYHAVE
S
Ligand information
Ligand IDWDM
InChIInChI=1S/C13H17N5O3S2/c1-16-10-9(11(22)17(2)13(16)20)14-12(15-10)23-7-8(19)18-3-5-21-6-4-18/h3-7H2,1-2H3,(H,14,15)
InChIKeyKRPVEFPMIUNCJW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1c2c([nH]c(n2)SCC(=O)N3CCOCC3)C(=S)N(C1=O)C
CACTVS 3.385CN1C(=O)N(C)c2nc([nH]c2C1=S)SCC(=O)N3CCOCC3
ACDLabs 12.01C(CSc2nc1N(C(=O)N(C)C(c1n2)=S)C)(N3CCOCC3)=O
FormulaC13 H17 N5 O3 S2
Name1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one
ChEMBL
DrugBank
ZINC
PDB chain7kg8 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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PDB7kg8 Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors.
Resolution1.43 Å
Binding residue
(original residue number in PDB)		T725 I726 E727 V753 Q754 Y795 A874 F875 F900 F902
Binding residue
(residue number reindexed from 1)		T265 I266 E267 V293 Q294 Y335 A414 F415 F440 F442
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:7kg8, PDBe:7kg8, PDBj:7kg8
PDBsum7kg8
PubMed33636189
UniProtQ86W56|PARG_HUMAN Poly(ADP-ribose) glycohydrolase (Gene Name=PARG)

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