Table 1 Interface H-bonds between binding site residue pairs of three equilibrated complexes.

From: Force-enhanced biophysical connectivity of platelet β3 integrin signaling through Talin is predicted by steered molecular dynamics simulations

No

β3 integrin

F3 domain

Occupancy (%)

Average (%)

Run 1

Run 2

Run 3

1

ASP740

TRP359

97.1

97.1

91.8

95.3 ± 3.10

2

ALA742

LYS357

46.3

71.9

5.4

41.2 ± 33.5

3

ASN744

ILE356

39.3

72.2

27.0

46.2 ± 23.4

4

ASN744

THR354

20.1

53.9

0.0

24.7 ± 23.9

5

TYR747

ASN355

28.1

13.1

18.5

19.9 ± 7.60

6

GLU749

LYS357

6.0

17.9

0.0

8.00 ± 8.40

  1. The H-bond occupancies in column 4–6 showed a mean over 40 ns simulation time of a run. Data from three runs were averaged and shown in means ± S.D. (column 7).
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