Structure of PDB 5s1i Chain A Binding Site BS01

Receptor Information
>5s1i Chain A (length=165) 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]
SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALN
KATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGE
DIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLA
VFDKNLYDKLVSSFL
Ligand information
Ligand IDWQ4
InChIInChI=1S/C5H5N3O/c1-3-8-4(2-6)5(7)9-3/h7H2,1H3
InChIKeyOVIXKBXQNCJGDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1nc(c(o1)N)C#N
ACDLabs 12.01N#Cc1c(oc(n1)C)N
CACTVS 3.385Cc1oc(N)c(n1)C#N
FormulaC5 H5 N3 O
Name5-amino-2-methyl-1,3-oxazole-4-carbonitrile
ChEMBL
DrugBank
ZINCZINC000000335545
PDB chain5s1i Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5s1i Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.068 Å
Binding residue
(original residue number in PDB)		D22 A52
Binding residue
(residue number reindexed from 1)		D18 A48
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.-
External links
PDB RCSB:5s1i, PDBe:5s1i, PDBj:5s1i
PDBsum5s1i
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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