Structure of PDB 9fqa Chain A Binding Site BS01

Receptor Information
>9fqa Chain A (length=295) 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]
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTNPNYE
DLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVR
IQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYD
CVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVL
AWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSA
QTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQC
Ligand information
Ligand IDA1IEY
InChIInChI=1S/C19H13ClFNO3/c20-14-8-16(11-22-10-14)25-19(23)17-7-6-15(9-18(17)21)24-12-13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyKPTCFQSFRDOBIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)COc2ccc(c(c2)F)C(=O)Oc3cc(cnc3)Cl
CACTVS 3.385Fc1cc(OCc2ccccc2)ccc1C(=O)Oc3cncc(Cl)c3
FormulaC19 H13 Cl F N O3
Name(5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate
ChEMBL
DrugBank
ZINC
PDB chain9fqa 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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PDB9fqa Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity.
Resolution1.47 Å
Binding residue
(original residue number in PDB)		P39 H41 C145 H164 M165 D187
Binding residue
(residue number reindexed from 1)		P39 H41 C140 H159 M160 D182
Annotation score1
External links
PDB RCSB:9fqa, PDBe:9fqa, PDBj:9fqa
PDBsum9fqa
PubMed39146284
UniProtP0DTC1|R1A_SARS2 Replicase polyprotein 1a

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