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TitleStructure-guided optimization of small molecules targeting Yck2 as a strategy to combat Candida albicans.
Journal, issue, pagesNat Commun, Vol. 16, Page 2156-2156, Year 2025
Publish dateNov 18, 2024 (structure data deposition date)
AuthorsPuumala, E. / Nandakumar, M. / Yiu, B. / Stogios, P.J. / Strickland, B.G. / Zarnowski, R. / Wang, X. / Williams, N.S. / Savchenko, A. / Andes, D.R. ...Puumala, E. / Nandakumar, M. / Yiu, B. / Stogios, P.J. / Strickland, B.G. / Zarnowski, R. / Wang, X. / Williams, N.S. / Savchenko, A. / Andes, D.R. / Robbins, N. / Whitesell, L. / Willson, T.M. / Cowen, L.E.
External linksNat Commun / PubMed:40038303
MethodsX-ray diffraction
Resolution2.03 - 2.42 Å
Structure data

PDB-9edv:
Crystal structure of Yck2 from Candida albicans in complex with inhibitor 1e: 2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine-7-carbonitrile
Method: X-RAY DIFFRACTION / Resolution: 2.42 Å

PDB-9edw:
Crystal structure of Yck2 from Candida albicans in complex with inhibitor 1f: 7-fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine
Method: X-RAY DIFFRACTION / Resolution: 2.33 Å

PDB-9edx:
Crystal structure of Yck2 from Candida albicans in complex with inhibitor 2a: 2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine-6-carbonitrile
Method: X-RAY DIFFRACTION / Resolution: 2.03 Å

PDB-9edy:
Crystal structure of Yck2 from Candida albicans in complex with inhibitor 2b: 6-fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

PDB-1biq:
RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE 1 BETA CHAIN MUTANT E238A

ChemComp-CL:
Unknown entry

PDB-1bip:
BIFUNCTIONAL PROTEINASE INHIBITOR TRYPSIN/A-AMYLASE FROM SEEDS OF RAGI (ELEUSINE CORACANA GAERTNERI)

ChemComp-HOH:
WATER

PDB-1bio:
HUMAN COMPLEMENT FACTOR D IN COMPLEX WITH ISATOIC ANHYDRIDE INHIBITOR

PDB-1bin:
LEGHEMOGLOBIN A (ACETOMET)

Source
  • candida albicans (yeast)
KeywordsTRANSFERASE/INHIBITOR / YCK2 / KINASE / KINASE INHIBITOR / STRUCTURAL GENOMICS / NIAID / NATIONAL INSTITUTE OF ALLERGY AND INFECTIOUS DISEASES / Center for Structural Biology of Infectious Diseases / CSBID / TRANSFERASE / TRANSFERASE-INHIBITOR complex / CENTER FOR STRUCTURAL BIOLOY OF INFECTIOUS DISEASES

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