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Structure paper

TitleFungal-Selective Resorcylate Aminopyrazole Hsp90 Inhibitors: Optimization of Whole-Cell Anticryptococcal Activity and Insights into the Structural Origins of Cryptococcal Selectivity.
Journal, issue, pagesJ. Med. Chem., Vol. 64, Page 1139-1169, Year 2021
Publish dateSep 29, 2020 (structure data deposition date)
AuthorsMarcyk, P.T. / LeBlanc, E.V. / Kuntz, D.A. / Xue, A. / Ortiz, F. / Trilles, R. / Bengtson, S. / Kenney, T.M.G. / Huang, D.S. / Robbins, N. ...Marcyk, P.T. / LeBlanc, E.V. / Kuntz, D.A. / Xue, A. / Ortiz, F. / Trilles, R. / Bengtson, S. / Kenney, T.M.G. / Huang, D.S. / Robbins, N. / Williams, N.S. / Krysan, D.J. / Prive, G.G. / Whitesell, L. / Cowen, L.E. / Brown, L.E.
External linksJ. Med. Chem. / PubMed:33444025
MethodsX-ray diffraction
Resolution1.91 - 3.21 Å
Structure data

PDB-7k9r:
Cryptococcus neoformans Hsp90 nucleotide binding domain
Method: X-RAY DIFFRACTION / Resolution: 1.95 Å

PDB-7k9s:
Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with NVP-AUY922
Method: X-RAY DIFFRACTION / Resolution: 3.21 Å

PDB-7k9u:
Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00429
Method: X-RAY DIFFRACTION / Resolution: 1.92 Å

PDB-7k9v:
Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00452
Method: X-RAY DIFFRACTION / Resolution: 1.91 Å

PDB-7k9w:
Cryptococcus neoformans Hsp90 nucleotide binding domain in complex with BUCMD00461
Method: X-RAY DIFFRACTION / Resolution: 2.13 Å

Chemicals

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-2GJ:
5-[2,4-DIHYDROXY-5-(1-METHYLETHYL)PHENYL]-N-ETHYL-4-[4-(MORPHOLIN-4-YLMETHYL)PHENYL]ISOXAZOLE-3-CARBOXAMIDE

ChemComp-W8Y:
(5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl){2,4-dihydroxy-6-[(1-methyl-3-phenyl-1H-pyrazol-5-yl)amino]phenyl}methanone

ChemComp-W8V:
(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[1-methyl-3-(2-methylphenyl)-1H-pyrazol-5-yl]amino}phenyl)methanone

ChemComp-BEN:
BENZAMIDINE

ChemComp-GOL:
GLYCEROL

ChemComp-W8S:
(1,3-dihydro-2H-isoindol-2-yl)(2,4-dihydroxy-6-{[3-(3-methoxyphenyl)-1-methyl-1H-pyrazol-5-yl]amino}phenyl)methanone

Source
  • cryptococcus neoformans (Cryptococcus neoformans serotype A)
KeywordsCHAPERONE / Crytococcus neoformans / HSP90 ATP-binding / Cryptococcus / HSP90 / ATP-binding / Inhibitor

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