Structure of PDB 7nt4 Chain A Binding Site BS01

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 401 [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)		G164 D165 Y265 Y269
Binding residue
(residue number reindexed from 1)		G156 D157 Y257 Y261
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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