Structure of PDB 5sml Chain A Binding Site BS01

Receptor Information
>5sml 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 IDO3R
InChIInChI=1S/C13H13Cl2N3O2S/c1-18(8-9-2-4-11(14)12(15)6-9)13-5-3-10(7-17-13)21(16,19)20/h2-7H,8H2,1H3,(H2,16,19,20)
InChIKeyUMTNBAIWJVAAGI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CN(Cc1ccc(Cl)c(Cl)c1)c1ccc(cn1)S(N)(=O)=O
OpenEye OEToolkits 2.0.7CN(Cc1ccc(c(c1)Cl)Cl)c2ccc(cn2)S(=O)(=O)N
CACTVS 3.385CN(Cc1ccc(Cl)c(Cl)c1)c2ccc(cn2)[S](N)(=O)=O
FormulaC13 H13 Cl2 N3 O2 S
Name6-{[(3,4-dichlorophenyl)methyl](methyl)amino}pyridine-3-sulfonamide
ChEMBL
DrugBank
ZINCZINC000022500667
PDB chain5sml 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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PDB5sml PanDDA analysis group deposition of SARS-CoV-2 main protease ligands identified from single sequence-guideddeep generative framework
Resolution1.53 Å
Binding residue
(original residue number in PDB)		N142 E166 P168
Binding residue
(residue number reindexed from 1)		N142 E166 P168
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
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Biological Process
External links
PDB RCSB:5sml, PDBe:5sml, PDBj:5sml
PDBsum5sml
PubMed
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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