Structure of PDB 5s42 Chain A Binding Site BS01

Receptor Information
>5s42 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 IDHH8
InChIInChI=1S/C8H5BrN2/c9-7-3-5-11-8-6(7)2-1-4-10-8/h1-5H
InChIKeyQYXNSNJTMIEAPG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Brc1ccnc2ncccc12
OpenEye OEToolkits 2.0.6c1cc2c(ccnc2nc1)Br
FormulaC8 H5 Br N2
Name4-bromanyl-1,8-naphthyridine
ChEMBL
DrugBank
ZINCZINC000036533204
PDB chain5s42 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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PDB5s42 Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Resolution1.09 Å
Binding residue
(original residue number in PDB)		A21 D22 I23 G48 V49 A52 A154 F156
Binding residue
(residue number reindexed from 1)		A17 D18 I19 G44 V45 A48 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:5s42, PDBe:5s42, PDBj:5s42
PDBsum5s42
PubMed33853786
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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