Structure of PDB 5s49 Chain B Binding Site BS01

Receptor Information
>5s49 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 ID3TR
InChIInChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
InChIKeyKLSJWNVTNUYHDU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1[nH]nc(n1)N
CACTVS 3.341Nc1n[nH]cn1
ACDLabs 10.04n1c(nnc1)N
FormulaC2 H4 N4
Name3-AMINO-1,2,4-TRIAZOLE;
AMITROLE
ChEMBLCHEMBL232801
DrugBank
ZINCZINC000016889962
PDB chain5s49 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5s49 Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.03 Å
Binding residue
(original residue number in PDB)		H45 G46 N54 K55
Binding residue
(residue number reindexed from 1)		H45 G46 N54 K55
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:5s49, PDBe:5s49, PDBj:5s49
PDBsum5s49
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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