Table 2 Hydrogen bonds in the various structures (Å).

From: QM/MM study of the reaction mechanism of sulfite oxidase

Acc

Donor

MPD

MPH

MPO

R

TS1

IM

TS2

P

R

TS1

IM

TS2

P

R

TS1

IM

P

O1

HH22 Arg190

1.59

1.76

1.75

1.78

1.78

1.63

1.77

1.81

1.85

1.81

1.63

1.77

1.81

1.81

HH22 Arg450

  

1.98

1.81

1.78

    

1.81

   

1.81

O2

HH12 Arg190

1.57

1.83

1.81

1.74

1.76

1.62

1.78

1.94

1.77

1.77

1.62

1.78

1.93

1.77

HE1 Trp204

2.12

1.98

1.95

1.94

1.98

2.02

1.93

1.97

1.91

1.92

2.01

1.93

1.97

1.92

O3

HH21 Arg138

1.89

2.10

1.82

2.20

 

1.91

2.02

2.07

  

1.92

2.05

2.11

 

HH Tyr322

1.66

2.50

   

1.68

2.46

2.45

  

1.68

2.47

2.45

 

HH12 Arg450

   

2.33

1.89

   

1.97

2.01

   

2.00

HH22 Arg450

1.87

1.86

   

1.95

1.92

1.88

1.91

 

1.93

1.91

1.87

 

H1 Wat

1.80

1.90

1.83

1.69

1.68

1.84

1.92

1.92

1.68

1.68

1.85

1.93

1.91

1.69

Oeq

HE Arg138

2.47

2.17

2.31

1.97

2.04

2.38

2.17

2.16

1.89

1.95

2.41

2.18

2.19

1.98

HH21 Arg138

   

2.45

1.91

   

2.18

2.05

   

2.04

HH Tyr322

2.40

1.59

1.69

1.63

1.65

2.39

1.63

1.71

1.63

1.64

2.38

1.62

1.71

1.64

  1. Acc is the acceptor atom, viz. the three oxygen atoms of \({{\rm{SO}}}_{3}^{2-}\) and the equatorial oxo group. Only hydrogen bonds shorter than 2.5 Å are shown.
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