Structure of PDB 7kg0 Chain A Binding Site BS01

Receptor Information
>7kg0 Chain A (length=497) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWLGTPIEEMRRMPRCGIRLPLLRPSANHTVTIRVDLLRAGEVPKPFPTH
YKDLWDNKHVKMPCSEQNLYPAGSRWELIQTALLNKFTRPQNLKDAILKY
NVAYSKKWDFTALIDFWDKVLEEAEAQHLYQSILPDMVKIALCLPNICTQ
PIPLLAAAMNHSITMSQEQIASLLANAFFCTFPRRNEYSSYPDINFNRLF
EGRSSRKPEKLKTLFCYFRRVTAAAPTGLVTFTRQSLEDFPEWERCEKPL
TRLHVTYEGTIEENGQGMLQVDFANRFVGGGVTSAGLVQEEIRFLINPEL
IISRLFTEVLDHNECLIITGTEQYSEYTGYAETYRWSRSHEDGSERDDWQ
RRCTEIVAIDALHFRRYLDQFVPEKMRRELNKAYCGFLRPGVSSENLSAV
ATGNWGCGAFGGDARLKALIQILAAAAAERDVVYFTFGDSELMRDIYSMH
IFLTERKLTVGDVYKLLLRYYNEECRNCSTGPDIKLYPFIYHAVESC
Ligand information
Ligand IDWDA
InChIInChI=1S/C19H18N6O5/c1-23-14-13(17(28)24(2)19(23)30)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(29)22-16(12)27/h3-6,9,12H,7-8H2,1-2H3,(H2,21,22,26,27,29)
InChIKeyLTIPFOPSFABABS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)NC4=O)cc3)c2C1=O
ACDLabs 12.01C(n2cnc1N(C(=O)N(C(c12)=O)C)C)c3ccc(cc3)CC4C(NC(=O)NC4=O)=O
OpenEye OEToolkits 2.0.7CN1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4=O)C(=O)N(C1=O)C
FormulaC19 H18 N6 O5
Name5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione
ChEMBL
DrugBank
ZINC
PDB chain7kg0 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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PDB7kg0 Targeting SARS-CoV-2 Nsp3 macrodomain structure with insights from human poly(ADP-ribose) glycohydrolase (PARG) structures with inhibitors.
Resolution1.66 Å
Binding residue
(original residue number in PDB)		Q754 Y795 A796 E797 F902
Binding residue
(residue number reindexed from 1)		Q289 Y330 A331 E332 F437
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:7kg0, PDBe:7kg0, PDBj:7kg0
PDBsum7kg0
PubMed33636189
UniProtQ86W56|PARG_HUMAN Poly(ADP-ribose) glycohydrolase (Gene Name=PARG)

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