Structure of PDB 7ofu Chain AAA Binding Site BS01

Receptor Information
>7ofu Chain AAA (length=315) Species: 2697049 (Severe acute respiratory syndrome coronavirus 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVRTIKVFTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSH
EGKTFYVLPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNG
LTSIKWADNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCAL
ILAYCNKTVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLK
GVEAVMYMGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQ
YELKHGTFTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPI
TDVFYKENSYTTTIK
Ligand information
Ligand IDHE9
InChIInChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
InChIKeyCUFLZUDASVUNOE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(c(c1)O)O
CACTVS 3.385COC(=O)c1ccc(O)c(O)c1
FormulaC8 H8 O4
Namemethyl 3,4-bis(oxidanyl)benzoate
ChEMBLCHEMBL486027
DrugBank
ZINCZINC000000405329
PDB chain7ofu Chain AAA Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ofu Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		F69 E70 H73
Binding residue
(residue number reindexed from 1)		F69 E70 H73
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.50: mRNA guanylyltransferase.
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
Gene Ontology
Molecular Function
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:7ofu, PDBe:7ofu, PDBj:7ofu
PDBsum7ofu
PubMed35953531
UniProtP0DTC1|R1A_SARS2 Replicase polyprotein 1a

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