Structure of PDB 5s47 Chain A Binding Site BS01

Receptor Information
>5s47 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 IDBAQ
InChIInChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
InChIKeyHNJBEVLQSNELDL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370O=C1CCCN1
ACDLabs 12.01O=C1NCCC1
OpenEye OEToolkits 1.7.6C1CC(=O)NC1
FormulaC4 H7 N O
Namepyrrolidin-2-one
ChEMBLCHEMBL276849
DrugBank
ZINCZINC000014684428
PDB chain5s47 Chain A Residue 402 [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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PDB5s47 Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.09 Å
Binding residue
(original residue number in PDB)		D157 L160
Binding residue
(residue number reindexed from 1)		D153 L156
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:5s47, PDBe:5s47, PDBj:5s47
PDBsum5s47
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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