Structure of PDB 5s3g Chain B Binding Site BS01

Receptor Information
>5s3g Chain B (length=169) 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]
SMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVA
GALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNV
NKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTN
VYLAVFDKNLYDKLVSSFL
Ligand information
Ligand IDJHS
InChIInChI=1S/C14H19NO2/c1-12(16)15-11-14(7-9-17-10-8-14)13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,15,16)
InChIKeyNGIANCGROXYCRZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1OCCC(CNC(C)=O)(C1)c2ccccc2
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(=O)NCC1(CCOCC1)c2ccccc2
FormulaC14 H19 N O2
NameN-[(4-phenyloxan-4-yl)methyl]acetamide
ChEMBL
DrugBank
ZINCZINC000000209570
PDB chain5s3g Chain A Residue 601 [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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PDB5s3g Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.14 Å
Binding residue
(original residue number in PDB)		D105 Q107 L108 S111
Binding residue
(residue number reindexed from 1)		D105 Q107 L108 S111
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:5s3g, PDBe:5s3g, PDBj:5s3g
PDBsum5s3g
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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