Structure of PDB 5s4a Chain A Binding Site BS01

Receptor Information
>5s4a 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 ID4AP
InChIInChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)/p+1
InChIKeyNUKYPUAOHBNCPY-UHFFFAOYSA-O
SMILES
SoftwareSMILES
ACDLabs 10.04
CACTVS 3.341		Nc1cc[nH+]cc1
OpenEye OEToolkits 1.5.0c1c[nH+]ccc1N
FormulaC5 H7 N2
Name4-AMINOPYRIDINE
ChEMBL
DrugBank
ZINC
PDB chain5s4a Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5s4a Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.081 Å
Binding residue
(original residue number in PDB)		G48 V49 A52
Binding residue
(residue number reindexed from 1)		G44 V45 A48
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:5s4a, PDBe:5s4a, PDBj:5s4a
PDBsum5s4a
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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