Structure of PDB 5s3l Chain A Binding Site BS01

Receptor Information
>5s3l 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 IDJH4
InChIInChI=1S/C5H7N3/c1-6-5-7-3-2-4-8-5/h2-4H,1H3,(H,6,7,8)
InChIKeyBQNXHDSGGRTFNX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CNc1ncccn1
FormulaC5 H7 N3
NameN-methylpyrimidin-2-amine
ChEMBL
DrugBank
ZINCZINC000000330858
PDB chain5s3l Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5s3l Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.091 Å
Binding residue
(original residue number in PDB)		D22 I23 V49 A154 F156
Binding residue
(residue number reindexed from 1)		D18 I19 V45 A150 F152
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:5s3l, PDBe:5s3l, PDBj:5s3l
PDBsum5s3l
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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