Structure of PDB 5s3e Chain A Binding Site BS01

Receptor Information
>5s3e 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 IDWSY
InChIInChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12)
InChIKeyZEQPXXPPGJVSJN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n1(CCC(=O)O)c(C)nc(n1)C
CACTVS 3.385Cc1nn(CCC(O)=O)c(C)n1
OpenEye OEToolkits 2.0.7Cc1nc(n(n1)CCC(=O)O)C
FormulaC7 H11 N3 O2
Name3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid
ChEMBL
DrugBank
ZINCZINC000000818919
PDB chain5s3e Chain A Residue 501 [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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PDB5s3e Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		G130 V155 F156 D157 L160
Binding residue
(residue number reindexed from 1)		G126 V151 F152 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:5s3e, PDBe:5s3e, PDBj:5s3e
PDBsum5s3e
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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