Structure of PDB 8rf6 Chain A Binding Site BS01

Receptor Information

>8rf6 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

InChI=1S/C7H5IN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)

WMKLSFIAHMBOTP-UHFFFAOYSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1I)sc(n2)N
CACTVS 3.385	Nc1sc2cc(I)ccc2n1

Formula

C7 H5 I N2 S

Name

6-iodanyl-2,3-dihydro-1,3-benzothiazol-2-amine

PDB chain

8rf6 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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PDB	8rf6 High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Resolution	1.08 Å
Binding residue (original residue number in PDB)	R43 L46 K47
Binding residue (residue number reindexed from 1)	R35 L38 K39
Annotation score	1

External links

PDB	RCSB:8rf6, PDBe:8rf6, PDBj:8rf6
PDBsum	8rf6
PubMed	38841886
UniProt	P0DTD1\|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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