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Table 1 Interdomain hydrogen bonding interactions and corresponding distances (in Ã…) among A1 (1-330), A2 (381-740) and A3(1669-2019) domains of the zymogenic and activated forms of fVIII.

From: Structural investigation of zymogenic and activated forms of human blood coagulation factor VIII: a computational molecular dynamics study

fVIII zymogen

Activated fVIII

A1:A2 interactions

R240 (NH1)

L491 (O)

3.1

R240 (NH1)

L491 (O)

2.8

T275 (OG1)

D519 (OD1)

2.9

T275 (OG1)

T481 (OG1)

2.9

R282 (NH1)

D525 (OD1)

3.2

R282 (NH1)

D525(OD1)

2.7

R282 (NH1)

D525 (OD2)

2.6

R282 (NH1)

D525 (OD2)

3.1

R282 (NH2)

D525 (OD1)

2.8

R282 (NH2)

D525 (OD2)

2.9

R484 (NH1)

E272 (OE2)

2.7

S285 (OG)

F673 (O)

2.6

R484 (NH2)

E272 (OE2)

3.2

D482 (N)

H274 (ND1)

3.0

R484 (NH2)

Q305 (O)

2.9

V483 (N)

G273 (O)

2.8

R490 (NH1)

E341 (OE1)

2.8

R484 (NH1)

E272 (O)

2.9

R490 (NH1)

E341 (OE2)

3.3

R484 (NH1)

E272 (OE1)

2.8

R490 (NH2)

E341 (OE2)

2.9

R489 (NE)

E272 (OE2)

2.9

K493 (N)

F38 (O)

2.9

R489 (NH2)

E272 (OE2)

2.8

K493 (NZ)

D318 (OD1)

2.8

K493 (N)

F38 (O)

3.1

K493 (NZ)

E321 (OE1)

2.7

K493 (NZ)

D318 (OD1)

3.5

K493 (NZ)

E321 (OE2)

3.3

K493 (NZ)

D318 (OD2)

2.9

K512 (NZ)

E354 (OE1)

2.8

K493 (NZ)

E321 (OE2)

2.8

Q645 (N)

S314 (OG)

3.3

S674 (OG)

E287 (OE2)

2.7

Q645 (NE2)

S313 (O)

3.5

   

S674 (OG)

E287 (OE1)

2.6

   

A1:A3 interactions

R226 (NH1)

D1909 (OD2)

3.0

R220 (NH1)

E1914 (OE2)

2.8

R226 (NH2)

D1909 (OD1)

2.9

R220 (NH2)

E1914 (OE1)

2.8

R226 (NH2)

D1909 (OD2)

2.9

R220 (NH2)

E1914 (OE2)

3.3

R1719 (NH1)

D221 (OD2)

2.9

R226 (NH1)

D1909 (OD1)

2.9

R1719 (NH2)

D221 (OD1)

2.8

R226 (NH1)

D1909 (OD2)

3.2

R1997 (NH1)

E113 (O)

2.9

R226 (NH2)

D1909 (OD2)

2.7

R1997 (NH2)

E113 (O)

2.9

T263 (OG1)

E2004 (OE2)

2.7

K1972 (NZ)

D150 (OD1)

2.9

R1719 (NH1)

D221 (OD1)

3.1

K1972 (NZ)

D150 (OD2)

2.9

R1719 (NH1)

D221 (OD2)

2.7

N1977 (ND2)

S289 (OG)

2.9

R1719 (NH2)

D221 (OD1)

2.7

N1977 (ND2)

P290 (O)

2.8

R1997 (NH1)

E113 (O)

3.2

K1992 (NZ )

Y105 (O)

2.9

R1997 (NH2)

E113 (O)

2.8

   

N1977 (ND2)

P290 (O)

 
   

K1992 (NZ)

Y105 (O)

2.8

A2:A3 interactions

Y664 (N)

K1967 (O)

3.0

N414 (ND2)

Q1906 (OE1)

2.9

T669 (OG1)

P1980 (O)

3.1

Y664 (N)

K1967 (O)

2.9

S695 (OG)

D1842 (OD1)

2.9

S695 (OG)

D1842 (OD1)

2.8

Y729 (N)

E1794 (OE1)

2.8

S695 (OG)

D1842 (OD2)

3.5

Y729 (OH)

R1797 (O)

2.9

S732 (OG)

E1794 (OE2)

2.7

N734 (ND2)

E1793 (OE2)

2.7

K733 (NZ)

D1795 (OD1)

2.7

N735 (ND2)

D1795 (OD1)

2.8

R1803 (NH1)

P739 (O)

2.8

E738 (N)

E1671 (O)

3.0

R1803 (NH2)

E738 (OE2)

2.9

R740 (NH1)

E1811 (OE1)

2.8

R1803 (NH2)

P739 (O)

2.9

R740 (NH2)

E738 (OE1)

2.7

K1804 (NZ)

E738 (OE1)

2.7

R740 (NH2)

E738 (OE2)

3.4

K1833 (NZ)

Y664 (O)

2.8

S1669 (N)

E738 (O)

3.1

K1833 (NZ)

D666 (OD1)

2.8

S1669 (OG)

E738 (OE2)

2.7

N1904 (ND2)

N414 (O)

2.9

V 1670 (N)

P739 (O)

3.2

N1904 (ND2)

N414 (OD1)

3.0

E 1671 (N)

E738 (O)

3.1

Q1906 (N)

P606 (O)

3.0

D 1795 (N)

N734 (OD1)

3.1

K1967 (NZ)

E665 (OE1)

2.9

R 1797 (NH1)

L687 (O)

3.0

   

T 1826 (N)

Y664 (OH)

3.1

   

K 1833 (NZ)

Y664 (O)

2.9

   

K 1833 (NZ)

D666 (OD1)

2.6

   

R 1900 (N)

E607 (OE1)

2.7

   

A 1901 (N)

E607 (OE1)

3.2

   

Q 1906 (N)

P606 (O)

2.8

   

Q 1906 (NE2)

E604 (OE1)

2.9

   

K 1967 (NZ)

E665 (OE1)

2.8

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