Structure of PDB 5ren Chain A Binding Site BS01

Receptor Information
>5ren 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 IDT2V
InChIInChI=1S/C14H16N2OS/c1-10(17)16-8-4-5-11(9-16)14-15-12-6-2-3-7-13(12)18-14/h2-3,6-7,11H,4-5,8-9H2,1H3/t11-/m1/s1
InChIKeyVRHLKEQAZUIMQF-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)N1CCCC(C1)c2nc3ccccc3s2
CACTVS 3.385CC(=O)N1CCC[CH](C1)c2sc3ccccc3n2
OpenEye OEToolkits 2.0.7CC(=O)N1CCC[C@H](C1)c2nc3ccccc3s2
CACTVS 3.385CC(=O)N1CCC[C@H](C1)c2sc3ccccc3n2
ACDLabs 12.01n2c(C1CCCN(C1)C(C)=O)sc3c2cccc3
FormulaC14 H16 N2 O S
Name1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one
ChEMBL
DrugBank
ZINC
PDB chain5ren 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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PDB5ren Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		T25 H41 G143 C145
Binding residue
(residue number reindexed from 1)		T25 H41 G143 C145
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:5ren, PDBe:5ren, PDBj:5ren
PDBsum5ren
PubMed33028810
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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