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4NB4

Pantothenamide-bound Pantothenate kinase from Staphylococcus aureus

Summary for 4NB4
Entry DOI10.2210/pdb4nb4/pdb
Related4NE2
DescriptorType II pantothenate kinase, ADENOSINE-5'-DIPHOSPHATE, N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... (5 entities in total)
Functional Keywordsprotein-substrate complex, transferase
Biological sourceStaphylococcus aureus
Cellular locationCytoplasm (Probable): Q6G7I0
Total number of polymer chains8
Total formula weight257801.66
Authors
Hughes, S.J.,Antoshchenko, T.,Smil, D.,Park, H.W. (deposition date: 2013-10-22, release date: 2014-03-05, Last modification date: 2023-09-20)
Primary citationHughes, S.J.,Antoshchenko, T.,Kim, K.P.,Smil, D.,Park, H.W.
Structural characterization of a new N-substituted pantothenamide bound to pantothenate kinases from Klebsiella pneumoniae and Staphylococcus aureus.
Proteins, 82:1542-1548, 2014
Cited by
PubMed Abstract: Pantothenate kinase (PanK) is the rate-limiting enzyme in Coenzyme A biosynthesis, catalyzing the ATP-dependent phosphorylation of pantothenate. We solved the co-crystal structures of PanKs from Staphylococcus aureus (SaPanK) and Klebsiella pneumonia (KpPanK) with N-[2-(1,3-benzodioxol-5-yl)ethyl] pantothenamide (N354-Pan). Two different N354-Pan conformers interact with polar/nonpolar mixed residues in SaPanK and aromatic residues in KpPanK. Additionally, phosphorylated N354-Pan is found at the closed active site of SaPanK but not at the open active site of KpPanK, suggesting an exchange of the phosphorylated product with a new N354-Pan only in KpPanK. Together, pantothenamides conformational flexibility and binding pocket are two key considerations for selective compound design.
PubMed: 24470271
DOI: 10.1002/prot.24524
PDB entries with the same primary citation
Experimental method
X-RAY DIFFRACTION (2.25 Å)
Structure validation

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