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PDBsum entry 2ydu
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PDB id:
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Hydrolase
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Title:
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Crystal structure of yoph in complex with 3-(1,1-dioxido-3- oxoisothiazolidin-5-yl)benzaldeyde
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Structure:
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Outer protein h phosphatase. Chain: a. Fragment: c-terminal domain, residues 164-468. Synonym: type iii secretion injected virulence protein, ypcd1.67c, yoph. Engineered: yes
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Source:
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Yersinia pestis. Organism_taxid: 632. Expressed in: escherichia coli. Expression_system_taxid: 469008. Expression_system_variant: ril.
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Resolution:
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1.79Å
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R-factor:
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0.178
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R-free:
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0.213
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Authors:
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G.T.Lountos,S.E.Kim,M.Bahta,R.G.Ulrich,D.S.Waugh,T.R.Burke
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Key ref:
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S.E.Kim
et al.
(2011).
Isothiazolidinone (IZD) as a phosphoryl mimetic in inhibitors of the Yersinia pestis protein tyrosine phosphatase YopH.
Acta Crystallogr D Biol Crystallogr,
67,
639-645.
PubMed id:
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Date:
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24-Mar-11
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Release date:
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02-Nov-11
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PROCHECK
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Headers
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References
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O68720
(O68720_YERPE) -
protein-tyrosine-phosphatase from Yersinia pestis
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Seq:
Struc:
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468 a.a.
282 a.a.*
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Key: |
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PfamA domain |
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Secondary structure |
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CATH domain |
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*
PDB and UniProt seqs differ
at 2 residue positions (black
crosses)
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Enzyme class:
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E.C.3.1.3.48
- protein-tyrosine-phosphatase.
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Reaction:
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O-phospho-L-tyrosyl-[protein] + H2O = L-tyrosyl-[protein] + phosphate
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O-phospho-L-tyrosyl-[protein]
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+
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H2O
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=
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L-tyrosyl-[protein]
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+
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phosphate
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Molecule diagrams generated from .mol files obtained from the
KEGG ftp site
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Acta Crystallogr D Biol Crystallogr
67:639-645
(2011)
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PubMed id:
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Isothiazolidinone (IZD) as a phosphoryl mimetic in inhibitors of the Yersinia pestis protein tyrosine phosphatase YopH.
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S.E.Kim,
M.Bahta,
G.T.Lountos,
R.G.Ulrich,
T.R.Burke,
D.S.Waugh.
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ABSTRACT
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Isothiazolidinone (IZD) heterocycles can act as effective components of protein
tyrosine phosphatase (PTP) inhibitors by simultaneously replicating the binding
interactions of both a phosphoryl group and a highly conserved water molecule,
as exemplified by the structures of several PTP1B-inhibitor complexes. In the
first unambiguous demonstration of IZD interactions with a PTP other than PTP1B,
it is shown by X-ray crystallography that the IZD motif binds within the
catalytic site of the Yersinia pestis PTP YopH by similarly displacing a highly
conserved water molecule. It is also shown that IZD-based bidentate ligands can
inhibit YopH in a nonpromiscuous fashion at low micromolar concentrations.
Hence, the IZD moiety may represent a useful starting point for the development
of YopH inhibitors.
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