Aminoacids
with a contribution to the binding affinity, but with low correlation
to experimental deltaG values --> PLS coefficients near zero.
Interactions,
which are important for general
ligand binding and do not vary among the given receptor-ligand
complexes of a
training set, have a low correlation to the experimental binding
affinity and
their PLS coefficients is near zero.
|mean (energy terms)| >= 0.01 and standard deviation (energy terms)
<= 0.01 and |PLS coefficient| <= 0.001
|
thrombin (E)
|
trypsin (B)
|
urokinase (A)
|
vdW
|
T139
|
S139
|
|
|
G140
|
G140
|
|
|
V158
|
|
T158
|
|
|
A160
|
|
|
|
|
I163
|
|
G184
|
|
|
|
Y184A
|
|
|
|
|
L185
|
D185
|
|
|
G187
|
|
|
G188
|
G188
|
|
|
|
K188A
|
|
|
|
|
P198
|
|
F199
|
V199
|
|
|
|
K222
|
|
|
|
N223
|
|
elec
|
|
|
I17
|
|
|
|
Y40
|
|
V158
|
|
T158
|
|
|
A160
|
|
|
|
L163
|
|
|
G184
|
|
|
|
|
G188
|
|
|
|
G197
|
|
|
|
|
P198
|
|
F199
|
|
L199
|
|
|
T229
|
T229
|
C:\Daten\COMBINE_paper\work121006\
A_urokinase_active-nodbl-A25-A28-A29.dat.table.transpose.xls
B_trypsin_active-nodbl-A98-B07-A96-A04-B17.dat.table.transpose.xls
E_thrombin_output-A12_1-A09-A84-A88-A89-A90.dat.table.transpose.xls
SH 15.03.2007