Structure of PDB 5rf8 Chain A Binding Site BS01

Receptor Information
>5rf8 Chain A (length=304) 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]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
SGVT
Ligand information
Ligand IDSFY
InChIInChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
InChIKeyGECHUMIMRBOMGK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc1ncccc1)c2ccc(N)cc2
CACTVS 3.370Nc1ccc(cc1)[S](=O)(=O)Nc2ccccn2
OpenEye OEToolkits 1.7.6c1ccnc(c1)NS(=O)(=O)c2ccc(cc2)N
FormulaC11 H11 N3 O2 S
Name4-amino-N-(pyridin-2-yl)benzenesulfonamide;
Sulfapyridine
ChEMBLCHEMBL700
DrugBankDB00891
ZINCZINC000000002105
PDB chain5rf8 Chain A Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5rf8 Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Resolution1.44 Å
Binding residue
(original residue number in PDB)		V186 R188 T190
Binding residue
(residue number reindexed from 1)		V186 R188 T190
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:0008233 peptidase activity
Biological Process
GO:0019082 viral protein processing

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Molecular Function
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Biological Process
External links
PDB RCSB:5rf8, PDBe:5rf8, PDBj:5rf8
PDBsum5rf8
PubMed33028810
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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