Dear Jinyu,
we observed exactly this in PGK - see https://doi.org/10.1021/ja100974t
where we confirmed it by both crystallography and 19F NMR
In fact ALF3 does not exist as a trigonal bipyramid - all cases where
this geometry is observed are likely MgF3 that does adopt this geometry
and will replace the aluminium at pH values above 8 as Al will
precipitate as AlOH.
We only saw the water replacing the F when a catalytic residue charge
was removed and proposed the hypothesis that phos transfer enzymes need
to balance the charge in the active site exactly therefore selecting the
neutral AlF3 over negative AlF4- that both exist in solution.
Best wishes, Matt
On 2023-12-12 03:40, Friday wrote:
Dear CCP4 community,
I recently tried to use AlF3 to mimic the transition of an enzyme. In
all the publications I can find, when mimicking the 3rd phosphate of
the transition state, the AlF3 forms a trigonal bipyramid
coordination, and the G(A)DP oxygen to the AL is about equal distance
to that from the AL to the catalytic water oxygen (2.2A).
However, I got a completely different geometry of ALF3, I think I have
the ALF3OH bound and it's a tetrahedron geometry instead of trigonal
pyramidal. The G(A)DP oxygen to the AL is about 3.1A and the AL to
the catalytic water oxygen is about 1.8A.
I am pretty sure it is not the ALF4 but the ALF3OH since the AL-OH
distance is longer than the Al-F distance (1.8A verse 1.6A) and I have
a very high resolution structure.
Can anyone explain this to me, have you ever encountered this before?
Your answer is much appreciated!
Jinyu
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Matthew Bowler
Project Leader MASSIF1@ESRF
European Molecular Biology Laboratory
71 avenue des Martyrs
CS 90181 F-38042 Grenoble
France
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