Structure of PDB 9fq9 Chain A Binding Site BS01

Receptor Information
>9fq9 Chain A (length=301) 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]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDML
NPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPK
YKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGF
NIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTI
TVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDIL
GPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
S
Ligand information
Ligand IDA1IF1
InChIInChI=1S/C14H11ClFNO3/c1-2-19-10-3-4-12(13(16)6-10)14(18)20-11-5-9(15)7-17-8-11/h3-8H,2H2,1H3
InChIKeyYZLWOCVNTNMLKO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCOc1ccc(c(c1)F)C(=O)Oc2cc(cnc2)Cl
CACTVS 3.385CCOc1ccc(c(F)c1)C(=O)Oc2cncc(Cl)c2
FormulaC14 H11 Cl F N O3
Name(5-chloranylpyridin-3-yl) 4-ethoxy-2-fluoranyl-benzoate
ChEMBL
DrugBank
ZINC
PDB chain9fq9 Chain A Residue 401 [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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PDB9fq9 Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity.
Resolution1.25 Å
Binding residue
(original residue number in PDB)		P39 H41 C145 H164 R188
Binding residue
(residue number reindexed from 1)		P39 H41 C145 H164 R188
Annotation score1
External links
PDB RCSB:9fq9, PDBe:9fq9, PDBj:9fq9
PDBsum9fq9
PubMed39146284
UniProtP0DTC1|R1A_SARS2 Replicase polyprotein 1a

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