Structure of PDB 5reg Chain A Binding Site BS01

Receptor Information
>5reg 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 IDLWA
InChIInChI=1S/C12H14N2O3/c13-11(15)8-3-5-9(6-4-8)14-12(16)10-2-1-7-17-10/h3-6,10H,1-2,7H2,(H2,13,15)(H,14,16)/t10-/m0/s1
InChIKeyFSZYBIFIACXSAG-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N)NC(=O)C2CCCO2
CACTVS 3.385NC(=O)c1ccc(NC(=O)[C@@H]2CCCO2)cc1
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)N)NC(=O)[C@@H]2CCCO2
CACTVS 3.385NC(=O)c1ccc(NC(=O)[CH]2CCCO2)cc1
FormulaC12 H14 N2 O3
Name(2~{S})-~{N}-(4-aminocarbonylphenyl)oxolane-2-carboxamide
ChEMBL
DrugBank
ZINCZINC000000804618
PDB chain5reg 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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PDB5reg Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		R105 I106 Q107 F134 Y182 G183 P184
Binding residue
(residue number reindexed from 1)		R105 I106 Q107 F134 Y182 G183 P184
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5reg, PDBe:5reg, PDBj:5reg
PDBsum5reg
PubMed33028810
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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