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PDBsum entry 1jof
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References listed in PDB file
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Key reference
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Title
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The structure of neurospora crassa 3-Carboxy-Cis,Cis-Muconate lactonizing enzyme, A beta propeller cycloisomerase.
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Authors
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T.Kajander,
M.C.Merckel,
A.Thompson,
A.M.Deacon,
P.Mazur,
J.W.Kozarich,
A.Goldman.
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Ref.
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Structure, 2002,
10,
483-492.
[DOI no: ]
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PubMed id
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Abstract
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Muconate lactonizing enzymes (MLEs) convert cis,cis-muconates to muconolactones
in microbes as part of the beta-ketoadipate pathway; some also dehalogenate
muconate derivatives of xenobiotic haloaromatics. There are three different MLE
classes unrelated by evolution. We present the X-ray structure of a eukaryotic
MLE, Neurospora crassa 3-carboxy-cis,cis-muconate lactonizing enzyme (NcCMLE) at
2.5 A resolution, with a seven-bladed beta propeller fold. It is related neither
to bacterial MLEs nor to other beta propeller enzymes, but is structurally
similar to the G protein beta subunit. It reveals a novel metal-independent
cycloisomerase motif unlike the bacterial metal cofactor MLEs. Together, the
bacterial MLEs and NcCMLE structures comprise a striking structural example of
functional convergence in enzymes for 1,2-addition-elimination of carboxylic
acids. NcCMLE and bacterial MLEs may enhance the reaction rate differently: the
former by electrophilic catalysis and the latter by electrostatic stabilization
of the enolate.
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Figure 7.
Figure 7. Alignment of the MLE and CMLE Active SitesThe MLE
(cyan) and CMLE (dark gold) active site residues around the
docked substrates are shown, with the reactive substrate double
bonds aligned, indicating the different binding modes with
respect to the positive charge in the two active sites and the
conserved hydrophobic pockets between the active sites.
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The above figure is
reprinted
by permission from Cell Press:
Structure
(2002,
10,
483-492)
copyright 2002.
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Secondary reference #1
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Title
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3-Carboxy-Cis,Cis-Muconate lactonizing enzyme from neurospora crassa: mad phasing with 80 selenomethionines.
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Authors
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M.C.Merckel,
T.Kajander,
A.M.Deacon,
A.Thompson,
J.G.Grossmann,
N.Kalkkinen,
A.Goldman.
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Ref.
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Acta Crystallogr D Biol Crystallogr, 2002,
58,
727-734.
[DOI no: ]
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PubMed id
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Figure 3.
Figure 3 A flow chart for the CMLE structure solution with NCS
averaging (see text for details).
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Figure 5.
Figure 5 Representative electron-density maps. (a) Initial 4 Å
solvent-flattened map and (b) solvent-flattened, NCS-averaged 3
Å map, both with C^  trace
of the model built at 3 Å resolution.
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The above figures are
reproduced from the cited reference
with permission from the IUCr
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