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Structure paper

TitleSAR Analysis of Novel Coxsackie virus A9 Capsid Binders.
Journal, issue, pagesJ Med Chem, Vol. 67, Issue 19, Page 17144-17161, Year 2024
Publish dateOct 10, 2024
AuthorsChiara Tammaro / Zlatka Plavec / Laura Myllymäki / Cristopher Mitchell / Sara Consalvi / Mariangela Biava / Alessia Ciogli / Aušra Domanska / Valtteri Leppilampi / Cienna Buckner / Simone Manetto / Pietro Sciò / Antonio Coluccia / Mira Laajala / Giulio M Dondio / Chiara Bigogno / Varpu Marjomäki / Sarah J Butcher / Giovanna Poce /
PubMed AbstractEnterovirus infections are common in humans, yet there are no approved antiviral treatments. In this study we concentrated on inhibition of one of the (EV-B), namely Coxsackievirus A9 (CVA9), using ...Enterovirus infections are common in humans, yet there are no approved antiviral treatments. In this study we concentrated on inhibition of one of the (EV-B), namely Coxsackievirus A9 (CVA9), using a combination of medicinal chemistry, virus inhibition assays, structure determination from cryogenic electron microscopy and molecular modeling, to determine the structure activity relationships for a promising class of novel -phenylbenzylamines. Of the new 29 compounds synthesized, 10 had half maximal effective concentration (EC) values between 0.64-10.46 μM, and of these, 7 had 50% cytotoxicity concentration (CC) values higher than 200 μM. In addition, this new series of compounds showed promising physicochemical properties and act through capsid stabilization, preventing capsid expansion and subsequent release of the genome.
External linksJ Med Chem / PubMed:39292620
MethodsEM (single particle)
Resolution2.26 - 2.75 Å
Structure data

19774

8s7j

EMDB-19774, PDB-8s7j:
Coxsackievirus A9 bound with compound 20 (CL300)
Method: EM (single particle) / Resolution: 2.26 Å

50039

9exi

EMDB-50039, PDB-9exi:
Coxsackievirus A9 bound with compound 14 (CL275)
Method: EM (single particle) / Resolution: 2.31 Å

50269

9fa9

EMDB-50269, PDB-9fa9:
Coxsackievirus A9 bound with compound 16 (CL298)
Method: EM (single particle) / Resolution: 2.75 Å

50324

9fcz

EMDB-50324, PDB-9fcz:
Coxsackievirus A9 bound with compound 17 (CL301)
Method: EM (single particle) / Resolution: 2.53 Å

50414

9fgn

EMDB-50414, PDB-9fgn:
Coxsackievirus A9 bound with compound 18 (CL304)
Method: EM (single particle) / Resolution: 2.64 Å

50614

9fo2

EMDB-50614, PDB-9fo2:
Coxsackievirus A9 bound with compound 15 (CL278)
Method: EM (single particle) / Resolution: 2.58 Å

50617

9fo5

EMDB-50617, PDB-9fo5:
Coxsackievirus A9 bound with compound 19 (CL313)
Method: EM (single particle) / Resolution: 2.69 Å

50636

9fp5

EMDB-50636, PDB-9fp5:
Coxsackievirus A9 bound with CL213.
Method: EM (single particle) / Resolution: 2.5 Å

Chemicals

PDB-1h9q:
H119Q CARBONIC ANHYDRASE II

ChemComp-MYR:
MYRISTIC ACID


PDB Unreleased entry

PDB-1h8j: Unknown entry

PDB-1ibs:
PHOSPHORIBOSYLDIPHOSPHATE SYNTHETASE IN COMPLEX WITH CADMIUM IONS

PDB-1ib2:
CRYSTAL STRUCTURE OF A PUMILIO-HOMOLOGY DOMAIN

PDB-1ich:
SOLUTION STRUCTURE OF THE TUMOR NECROSIS FACTOR RECEPTOR-1 DEATH DOMAIN

PDB-1iei:
CRYSTAL STRUCTURE OF HUMAN ALDOSE REDUCTASE COMPLEXED WITH THE INHIBITOR ZENARESTAT.

PDB-1ieh:
SOLUTION STRUCTURE OF A SOLUBLE SINGLE-DOMAIN ANTIBODY WITH HYDROPHOBIC RESIDUES TYPICAL OF A VL/VH INTERFACE

ChemComp-PLM:
PALMITIC ACID

Source
  • human coxsackievirus a9 (strain griggs)
  • coxsackievirus a9
KeywordsVIRUS / Antiviral / capsid stabilizer / hydrophobic pocket / cryoEM

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