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Table 6 Kinetic parameters for hRI-Ang and Bn-Bs interaction. Statistical analysis of the empirical correlations for the association and dissociation rate constants

From: In silico screening of mutational effects on enzyme-proteic inhibitor affinity: a docking-based approach

Association (log k a )a

  

ZD sc

ZD el

ZD des

ZD sc+el

ZD sc+des

ZD el+des

 

N

A

B

R

p(R)

A

B

R

p(R)

A

B

R

p(R)

A

B

R

p(R)

A

B

R

p(R)

A

B

R

p(R)

HRI-ANG

24

6.3

4.8

0.59

0.002

-16.6

4.1

0.67

0.0003

-6.4

0.7

0.19

0.363

-10.4

8.9

0.74

< 0.0001

-0.1

5.6

0.51

0.0011

-23.0

4.9

0.76

< 0.0001

BN-BS_1

11

41.8

-0.2

0.05

0.878

-16.3

3.1

0.50

0.114

12.1

-1.2

0.43

0.188

25.6

2.8

0.32

0.338

53.9

-1.4

0.31

0.343

-4.2

2.0

0.50

0.116

BN-BS_2

11

43.0

-0.4

0.08

0.807

-18.7

3.3

0.61

0.045

18.5

-1.9

0.62

0.04

24.3

2.9

0.40

0.225

61.5

-2.2

0.46

0.156

-0.2

1.5

0.44

0.169

Dissociation (log k d ) b

HRI-ANG

24

40.7

-0.8

0.83

< 0.0001

13.8

-0.5

0.72

< 0.0001

-1.0

-0.2

0.35

0.095

54.4

-1.3

0.93

< 0.0001

39.7

-0.9

0.74

< 0.0001

12.8

-0.7

0.90

< 0.0001

BN-BS_1

11

38.3

-0.7

0.93

< 0.0001

8.5

-0.5

0.50

0.116

3.2

0.2

0.57

0.068

46.8

-1.1

0.84

0.0012

41.4

-0.4

0.67

0.025

11.7

-0.2

0.41

0.217

BN-BS_2

11

38.4

-0.6

0.91

< 0.0001

8.5

-0.2

0.28

0.410

3.4

0.2

0.45

0.164

46.8

-0.9

0.77

0.0054

41.8

-0.4

0.58

0.063

11.9

-0.02

0.05

0.895

  1. aAssociation process, described by the k a rate constant. The linear regression equation for the overall ZD-s and he k a is, similarly to Table 4, in the form Y = A + BX, where Y is ZD-s, X is log k a and A and B are the coefficients. For hRI-Ang complexes, when the overall ZD-s is correlated with log k a the correlation coefficient and its probability are found to be, respectively, R = 0.71 and p(R) = 0.0001 and the parameters are A = -15.2 and B = 9.5. For Bn-Bs_1 complexes, A = 37.9, B = 1.7, R = 0.25 and p(R) = 0.465, whereas for Bn-Bs_2, A = 43.5, B = 1.0, R = 0.18 and p(R) = 0.593
  2. bDissociation process, described by the k d rate constant. For hRI-Ang complexes, when considering the overall ZD-s, the correlative parameters are A = 53.5, B = -1.5, R = 0.92 and p(R) < 0.0001. For Bn-Bs_1 the correlative parameters are A = 49.9, B = -0.9, R = 0.88 and p(R) = 0.0003, whereas for Bn-Bs_2, A = 50.3, B = -0.7, R = 0.81 and p(R) = 0.002.
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BMC Structural Biology

ISSN: 1472-6807

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