Structure of PDB 5s2l Chain A Binding Site BS01

Receptor Information
>5s2l 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 IDVZS
InChIInChI=1S/C11H13N5O2/c1-8-3-4-10(18-2)9(5-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)
InChIKeyWMVVWYCMGLIOCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)NC(=O)Nn2cnnc2)OC
ACDLabs 12.01N(n1cnnc1)C(=O)Nc2cc(C)ccc2OC
CACTVS 3.385COc1ccc(C)cc1NC(=O)Nn2cnnc2
FormulaC11 H13 N5 O2
NameN-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea
ChEMBLCHEMBL1490395
DrugBank
ZINCZINC000000611720
PDB chain5s2l 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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PDB5s2l Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.085 Å
Binding residue
(original residue number in PDB)		K31 A89 K90
Binding residue
(residue number reindexed from 1)		K27 A85 K86
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:5s2l, PDBe:5s2l, PDBj:5s2l
PDBsum5s2l
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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