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TitleStructural Characterization of Three Novel Hydroxamate-Based Zinc Chelating Inhibitors of the Clostridium botulinum Serotype A Neurotoxin Light Chain Metalloprotease Reveals a Compact Binding Site Resulting from 60/70 Loop Flexibility.
Journal, issue, pagesBiochemistry, Vol. 50, Page 4019-4028, Year 2011
Publish dateJan 28, 2011 (structure data deposition date)
AuthorsThompson, A.A. / Jiao, G.S. / Kim, S. / Thai, A. / Cregar-Hernandez, L. / Margosiak, S.A. / Johnson, A.T. / Han, G.W. / O'Malley, S. / Stevens, R.C.
External linksBiochemistry / PubMed:21434688
MethodsX-ray diffraction
Resolution2 - 2.413 Å
Structure data

PDB-3qix:
Crystal Structure of BoNT/A LC with Zinc bound
Method: X-RAY DIFFRACTION / Resolution: 2.413 Å

PDB-3qiy:
Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-1
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

PDB-3qiz:
Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-2
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-3qj0:
Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-3
Method: X-RAY DIFFRACTION / Resolution: 2.301 Å

Chemicals

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-ZN:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-QI1:
4-[bis(4-chlorobenzyl)amino]-N-hydroxybutanamide

ChemComp-QI2:
(2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-QI3:
(4R)-4-(4-chlorophenoxy)-1-[(4-chlorophenyl)sulfonyl]-N-hydroxy-L-prolinamide

Source
  • clostridium botulinum (bacteria)
KeywordsHYDROLASE / Botulinum / BONT / Neurotoxin / Toxin / metalloprotease / protease / HYDROLASE/HYDROLASE INHIBITOR / Hydroxamate / Inhibitor / HYDROLASE-HYDROLASE INHIBITOR complex

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