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Table 2.13 Comparison of experimental evidence and simulation results for mutants studied
C3U/
G8D
C3G/
G8C
U7C
C3U
G8A
C3U/G8A
G8I
G8D
G5I
G5A
G5D
Simulation
Active site integrity O
XX
O
O
O
XX
X
O
X
X
X
General base HB
O
XX
O
X
O
X
O
X
O
O
X
In-line angle
O
O
O
O
O
O
O
O
O
XX
X
General acid HB
O
O
XX
O
O
O
X
O
XX
X
O
Experimental
k
rel
Ref.
[94]
0.68
0.006
Ref.
[147]
1.1
Ref.
[148]
0.0003
Ref.
[83]
<
0.02
<
0.004
nd
Ref.
[96]
0.5
10
3
10
3
10
4
<
Ref.
[149]
0.012
0.0068
Ref.
[73]
0.004
Ref.
[67]
0.5
0.8
This table summarizes the mutational effects on different stages of HHR reaction, derived from simulations (upper rows), and the relative experimental cleavage reaction
constants (lower rows, relative to the WD). For simulation entries, “O” refers to benign effect; “X” mild deleterious effect; “XX” severe deleterious effect. For exper-
imental entries, “nd” means “no catalysis activity detected.” The experimental rate constants are from various HHR sequences and may or may not be the same as the
sequence in the simulations.
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