Structure of PDB 8ays Chain B Binding Site BS01

Receptor Information
>8ays Chain B (length=117) 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]
EKTHVQLSLPVLQVRDVLVRGFGDSVEEVLSEARQHLKDGTCGLVEVEKG
VLPQLEQPYVFIKRSDARTAPHGHVMVELVAELEGIQYGRSGETLGVLVP
HVGEIPVAYRKVLLRKN
Ligand information
Ligand ID92G
InChIInChI=1S/C9H8N2OS/c10-9-11-8(5-13-9)6-1-3-7(12)4-2-6/h1-5,12H,(H2,10,11)
InChIKeyQGSJYYIRAFRPIT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1scc(n1)c2ccc(O)cc2
OpenEye OEToolkits 1.5.0c1cc(ccc1c2csc(n2)N)O
ACDLabs 10.04n2c(c1ccc(O)cc1)csc2N
FormulaC9 H8 N2 O S
Name4-(2-amino-1,3-thiazol-4-yl)phenol
ChEMBLCHEMBL483790
DrugBankDB07292
ZINCZINC000016951624
PDB chain8ays 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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PDB8ays Two Ligand-Binding Sites on SARS-CoV-2 Non-Structural Protein 1 Revealed by Fragment-Based X-ray Screening.
Resolution1.37 Å
Binding residue
(original residue number in PDB)		R43 L46 K47 K125
Binding residue
(residue number reindexed from 1)		R34 L37 K38 K116
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:8ays, PDBe:8ays, PDBj:8ays
PDBsum8ays
PubMed36293303
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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