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Structure paper

TitleDiscovery and mechanism of a highly selective, antifungal acetyl-CoA synthetase inhibitor.
Journal, issue, pagesNat Commun, Vol. 16, Page 9118-9118, Year 2025
Publish dateFeb 1, 2023 (structure data deposition date)
AuthorsJezewski, A.J. / Alden, K.M. / Propp, J. / Daraji, D.G. / Lail 3rd, C.L. / Heene, M.E. / Fuller, A.J. / Ferreira, J.C. / Liu, L. / Battaile, K.P. ...Jezewski, A.J. / Alden, K.M. / Propp, J. / Daraji, D.G. / Lail 3rd, C.L. / Heene, M.E. / Fuller, A.J. / Ferreira, J.C. / Liu, L. / Battaile, K.P. / Williams, N.S. / Staker, B.L. / Lovell, S. / Hagen, T.J. / Krysan, D.J.
External linksNat Commun / PubMed:41087359
MethodsX-ray diffraction
Resolution2.4 - 2.45 Å
Structure data

PDB-8g0t:
Crystal Structure of Acetyl-CoA synthetase in complex with a cyclopropyl ester AMP inhibitor from Cryptococcus neoformans H99
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

PDB-9cd8:
Crystal Structure of Acetyl-CoA synthetase from Cryptococcus neoformans H99 in complex with inhibitor HGN-1310 (dd3-027)
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-YHK:
5'-O-[(R)-(cyclopropyloxy)(hydroxy)phosphoryl]adenosine

ChemComp-HOH:
WATER

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

PDB-1av1:
CRYSTAL STRUCTURE OF HUMAN APOLIPOPROTEIN A-I

Source
  • cryptococcus neoformans (Cryptococcus neoformans serotype A)
  • cryptococcus neoformans var. grubii (Cryptococcus neoformans serotype A)
KeywordsLIGASE / SSGCID / STRUCTURAL GENOMICS / SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE / Acetyl-coenzyme A synthetase 2

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