Structure of PDB 8rfd Chain A Binding Site BS01

Receptor Information
>8rfd 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 IDA1H0J
InChIInChI=1S/C8H10IN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m1/s1
InChIKeyHLCLTOJXMUXWQW-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)I)N
OpenEye OEToolkits 2.0.7C[C@H](c1ccc(cc1)I)N
CACTVS 3.385C[CH](N)c1ccc(I)cc1
CACTVS 3.385C[C@@H](N)c1ccc(I)cc1
FormulaC8 H10 I N
Name(1~{R})-1-(4-iodophenyl)ethanamine
ChEMBL
DrugBank
ZINC
PDB chain8rfd 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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PDB8rfd High-confidence placement of low-occupancy fragments into electron density using the anomalous signal of sulfur and halogen atoms.
Resolution1.13 Å
Binding residue
(original residue number in PDB)		H45 P109
Binding residue
(residue number reindexed from 1)		H37 P101
Annotation score1
External links
PDB RCSB:8rfd, PDBe:8rfd, PDBj:8rfd
PDBsum8rfd
PubMed38841886
UniProtP0DTD1|R1AB_SARS2 Replicase polyprotein 1ab (Gene Name=rep)

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