Structure of PDB 8rff Chain A Binding Site BS01

Receptor Information
>8rff Chain A (length=118) 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]
MEKTHVQLSLPVLQVRDVLVRGFGDSVEEVLSEARQHLKDGTCGLVEVEK
GVLPQLEQPYVFIKRSDARTAPHGHVMVELVAELEGIQYGRSGETLGVLV
PHVGEIPVAYRKVLLRKN
Ligand information
Ligand IDABV
InChIInChI=1S/C7H6N2S/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H2,8,9)
InChIKeyUHGULLIUJBCTEF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(s2)N
CACTVS 3.370Nc1sc2ccccc2n1
ACDLabs 12.01n1c2ccccc2sc1N
FormulaC7 H6 N2 S
Name1,3-benzothiazol-2-amine;
2-Aminobenzothiazole
ChEMBLCHEMBL329785
DrugBank
ZINCZINC000006476824
PDB chain8rff Chain A Residue 201 [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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PDB8rff High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		E10 R43 K47 L123 K125
Binding residue
(residue number reindexed from 1)		E2 R35 K39 L115 K117
Annotation score1
External links
PDB RCSB:8rff, PDBe:8rff, PDBj:8rff
PDBsum8rff
PubMed38841886
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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