Thermodynamics of conformational selection controlled molecular recognition Supplementary information Servaas Michielssens,∗,†,‡ Bert L. de Groot,∗,† and Helmut Grubmüller∗,† Max Planck Institute for Biophysical Chemistry, Department of Theoretical and Computational Biophysics, Göttingen, Germany E-mail:
[email protected];
[email protected];
[email protected]
∗
To whom correspondence should be addressed Max Planck Institute for Biophysical Chemistry, Department of Theoretical and Computational Biophysics, Göttingen, Germany ‡ Katholieke Universiteit Leuven, Department of Chemistry, Leuven, Belgium †
1
2
4un2
1xd3
1.7
I36L
1.7
1.7
V5L
L69T
1.7
I36A
1.7
1.7
I13F
L69S
1.7
L69T
1.7
I36L 1.7
1.7
V5L
L69S
1.7
I36A
1.7
I13F
1.7
I36L
1.7
1.7
V5L
L69T
1.7
I36A
1.7
1.7
I13F
L69S
1.7
L69T
2g45
1.7
L69S
1nbf
C
Mutant
Complex
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
Error C
6.3
6.3
36.2
36.2
36.2
36.2
36.2
36.2
-4.4
-4.4
-4.4
-4.4
-4.4
-4.4
-8.4
-8.4
-8.4
-8.4
-8.4
-8.4
∆B
0.8
0.8
4.0
4.0
4.0
4.0
4.0
4.0
0.6
0.6
0.6
0.6
0.6
0.6
1.6
1.6
1.6
1.6
1.6
1.6
Error ∆B
-5.9
-3.8
-1.4
-1.5
4.0
8.4
-5.9
-3.8
-1.4
-1.5
4.0
8.4
-5.9
-3.8
-1.4
-1.5
4.0
8.4
-5.9
-3.8
∆
1.7
0.9
0.4
0.4
0.6
0.5
1.7
0.9
0.4
0.4
0.6
0.5
1.7
0.9
0.4
0.4
0.6
0.5
1.7
0.9
Error ∆
4.0
2.0
0.4
0.4
-0.2
-0.2
4.1
2.0
-1.0
-1.0
2.4
2.6
-1.8
-1.7
-1.0
-1.1
3.8
8.2
-1.9
-1.8
∆∆Gmodel
Table S1: Ubiquitin data
1.8
1.0
0.3
0.3
0.1
0.1
1.8
1.0
1.3
1.3
0.9
0.8
2.7
1.8
1.5
1.5
1.5
1.5
2.8
2.0
Error ∆∆Gmodel
9.9
4.2
4.3
-1.4
1.0
1.4
18.4
17.2
3.4
-3.1
9.1
5.2
6.2
-1.0
2.2
-1.9
-1.1
10.3
5.0
6.2
∆∆Gcalc
1.6
1.2
0.6
0.8
0.6
1.0
1.5
1.0
0.5
0.8
0.7
1.1
1.7
1.4
0.6
0.8
0.7
1.1
1.8
1.3
Error ∆∆Gcalc
3
2hth
2fif
1.7 1.7 1.7
I36A
V5L
I36L
1.7 1.7 1.7 1.7 1.7
L69T
I13F
I36A
V5L
I36L
1.7
1.7
I13F
L69S
1.7
1.7
I36L
L69T
1.7
V5L
1.7
1.7
I36A
L69S
1.7
I13F
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
0.6
-1.2
-1.2
-1.2
-1.2
-1.2
-1.2
19.3
19.3
19.3
19.3
19.3
19.3
6.3
6.3
6.3
6.3
0.8
0.8
0.8
0.8
0.8
0.8
0.8
0.8
0.8
0.8
0.8
1.2
0.8
0.8
0.8
0.8
-1.4
-1.5
4.0
8.4
-5.9
-3.8
-1.4
-1.5
4.0
8.4
-5.9
-3.8
-1.4
-1.5
4.0
8.4
0.4
0.4
0.6
0.5
1.7
0.9
0.4
0.4
0.6
0.5
1.7
0.9
0.4
0.4
0.6
0.5
-0.4
-0.4
0.3
0.3
-0.9
-0.8
0.4
0.4
-0.2
-0.2
4.1
2.0
0.4
0.4
-0.2
-0.2
0.9
0.9
0.4
0.4
2.6
1.7
0.3
0.3
0.1
0.1
1.8
1.0
0.3
0.3
0.1
0.1
-0.7
-0.3
1.8
2.0
9.3
2.7
3.3
-1.1
-2.0
0.9
12.7
7.5
-1.5
0.1
0.8
-1.7
0.5
0.8
0.6
1.1
1.6
1.3
0.5
0.8
0.6
1.0
1.2
1.2
0.8
0.8
0.6
1.0
