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TitleHigh-resolution crystal structure and chemical screening reveal pantothenate kinase as a new target for antifungal development.
Journal, issue, pagesStructure, Vol. 30, Page 1494-, Year 2022
Publish dateDec 1, 2021 (structure data deposition date)
AuthorsGihaz, S. / Gareiss, P. / Choi, J.Y. / Renard, I. / Pal, A.C. / Surovsteva, Y. / Chiu, J.E. / Thekkiniath, J. / Plummer, M. / Hungerford, W. ...Gihaz, S. / Gareiss, P. / Choi, J.Y. / Renard, I. / Pal, A.C. / Surovsteva, Y. / Chiu, J.E. / Thekkiniath, J. / Plummer, M. / Hungerford, W. / Montgomery, M.L. / Hosford, A. / Adams, E.M. / Lightfoot, J.D. / Fox 3rd, D. / Ojo, K.K. / Staker, B.L. / Fuller, K. / Ben Mamoun, C.
External linksStructure / PubMed:36167065
MethodsX-ray diffraction
Resolution1.9 - 2.4 Å
Structure data

PDB-7t1g:
Crystal structure of CAB1 Pantothenate Kinase from Saccharomyces cerevisiae in complex with compound YU385595
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-7t1h:
Crystal structure of CAB1 Pantothenate Kinase from Saccharomyces cerevisiae in complex with compound YU281445
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-7t1i:
Crystal structure of CAB1 Pantothenate Kinase from Saccharomyces cerevisiae in complex with compound YU385597
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

Chemicals

ChemComp-E66:
(8S)-N~2~-[(4-tert-butylphenyl)methyl]-N~7~,N~7~-dimethyl-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2,7-diamine

ChemComp-HOH:
WATER

ChemComp-E5B:
(8R)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(morpholin-4-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

ChemComp-GOL:
GLYCEROL

ChemComp-E4C:
(8S)-2-{[(4-tert-butylphenyl)methyl]amino}-5-[(piperidin-1-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one

ChemComp-SO4:
SULFATE ION

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

Source
  • saccharomyces cerevisiae s288c (yeast)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / kinase / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex

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