Structure of PDB 7wyl Chain A Binding Site BS01

Receptor Information
>7wyl Chain A (length=181) Species: 39054 (Enterovirus A71) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPSLDFALSLLRRNVRQVQTDQGHFTMLGVRDRLAVLPRHSQPGKTIWIE
HKLVNVLDAVELVDEQGVNLELTLITLDTNEKFRDITKFIPENISTASDA
TLVINTEHMPSMFVPVGDVVQYGFLNLSGKPTGRTMMYNFPTKAGQCGGV
VTSVGKIIGIHIGGNGRQGFCAGLKRSYFAS
Ligand information
Ligand IDG7L
InChIInChI=1S/C9H9F3N2OS/c1-3-8(15)14(2)4-7-13-6(5-16-7)9(10,11)12/h3,5H,1,4H2,2H3
InChIKeyZPJNBQRFMJDXHX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(Cc1nc(cs1)C(F)(F)F)C(=O)C=C
CACTVS 3.385CN(Cc1scc(n1)C(F)(F)F)C(=O)C=C
FormulaC9 H9 F3 N2 O S
NameN-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]prop-2-enamide
ChEMBL
DrugBank
ZINC
PDB chain7wyl 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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PDB7wyl Acrylamide fragment inhibitors that induce unprecedented conformational distortions in enterovirus 71 3C and SARS-CoV-2 main protease.
Resolution1.31 Å
Binding residue
(original residue number in PDB)		I104 M109 A144 C147
Binding residue
(residue number reindexed from 1)		I104 M109 A144 C147
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004197 cysteine-type endopeptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0018144 RNA-protein covalent cross-linking
GO:0019062 virion attachment to host cell
GO:0046718 symbiont entry into host cell
Cellular Component
GO:0005737 cytoplasm
GO:0030430 host cell cytoplasm
GO:0039618 T=pseudo3 icosahedral viral capsid

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7wyl, PDBe:7wyl, PDBj:7wyl
PDBsum7wyl
PubMed35702321
UniProtE7E815

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