Structure of PDB 7nt4 Chain A Binding Site BS02

Receptor Information
>7nt4 Chain A (length=308) 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]
FTTVDNINLHTQVVDMSMTYGQQFGPTYLDGADVTKIKPHNSHEGKTFYV
LPNDDTLRVEAFEYYHTTDPSFLGRYMSALNHTKKWKYPQVNGLTSIKWA
DNNCYLATALLTLQQIELKFNPPALQDAYYRARAGEAANFCALILAYCNK
TVGELGDVRETMSYLFQHANLDSCKRVLNVVCKTCGQQQTTLKGVEAVMY
MGTLSYEQFKKGVQIPCTCGKQATKYLVQQESPFVMMSAPPAQYELKHGT
FTCASEYTGNYQCGHYKHITSKETLYCIDGALLTKSSEYKGPITDVFYKE
NSYTTTIK
Ligand information
Ligand IDPRL
InChIInChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
InChIKeyWDVSHHCDHLJJJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04n1c3c(cc2c1cc(N)cc2)ccc(c3)N
CACTVS 3.341Nc1ccc2cc3ccc(N)cc3nc2c1
OpenEye OEToolkits 1.5.0c1cc(cc2c1cc3ccc(cc3n2)N)N
FormulaC13 H11 N3
NamePROFLAVIN
ChEMBLCHEMBL55400
DrugBankDB01123
ZINCZINC000003775644
PDB chain7nt4 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nt4 Acriflavine, a clinically approved drug, inhibits SARS-CoV-2 and other betacoronaviruses.
Resolution2.68 Å
Binding residue
(original residue number in PDB)		P248 P249 Y265 Y269 Y274
Binding residue
(residue number reindexed from 1)		P240 P241 Y257 Y261 Y266
Annotation score1
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
2.7.7.50: mRNA guanylyltransferase.
3.1.13.-
3.4.19.12: ubiquitinyl hydrolase 1.
3.4.22.-
3.4.22.69: SARS coronavirus main proteinase.
3.6.4.12: DNA helicase.
3.6.4.13: RNA helicase.
4.6.1.-
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:7nt4, PDBe:7nt4, PDBj:7nt4
PDBsum7nt4
PubMed35021060
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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