| ## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
| NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
|
A |
49 |
12 |
23433 |
x |
A |
x,y,z-1 |
1_554 |
68 |
22 |
23433 |
473.6 |
-3.2 |
0.281 |
5 |
0 |
0 |
0.000 |
2 |
|
A |
39 |
12 |
23433 |
x |
A |
-y+2/3,x-y+1/3,z-2/3 |
5_554 |
43 |
14 |
23433 |
371.9 |
-1.2 |
0.417 |
5 |
0 |
0 |
0.000 |
3 |
|
A |
43 |
15 |
23433 |
x |
A |
-y,x-y,z |
2_555 |
37 |
11 |
23433 |
363.9 |
-1.6 |
0.366 |
5 |
3 |
0 |
0.000 |
4 |
|
A |
26 |
10 |
23433 |
x |
A |
-y+2/3,x-y+1/3,z+1/3 |
5_555 |
25 |
9 |
23433 |
233.4 |
-2.0 |
0.157 |
2 |
0 |
0 |
0.000 |
5 |
|
[GOL]A:743 |
6 |
1 |
219 |
f |
A |
x,y,z |
1_555 |
21 |
9 |
23433 |
119.1 |
0.6 |
0.654 |
3 |
0 |
0 |
0.000 |
6 |
|
[GOL]A:740 |
6 |
1 |
219 |
f |
A |
x,y,z |
1_555 |
16 |
9 |
23433 |
113.5 |
-0.2 |
0.493 |
3 |
0 |
0 |
0.000 |
7 |
|
[GOL]A:742 |
6 |
1 |
218 |
f |
A |
x,y,z-1 |
1_554 |
15 |
8 |
23433 |
104.6 |
0.2 |
0.618 |
2 |
0 |
0 |
0.000 |
8 |
|
[GOL]A:737 |
6 |
1 |
219 |
f |
A |
x,y,z |
1_555 |
17 |
5 |
23433 |
101.1 |
-0.8 |
0.385 |
2 |
0 |
0 |
0.000 |
9 |
|
[GOL]A:738 |
6 |
1 |
218 |
f |
A |
x,y,z |
1_555 |
24 |
4 |
23433 |
97.3 |
-0.3 |
0.499 |
2 |
0 |
0 |
0.000 |
10 |
|
[SO4]A:733 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
23433 |
93.6 |
-12.4 |
0.880 |
3 |
0 |
0 |
0.004 |
11 |
|
[EDO]A:749 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
7 |
23433 |
93.5 |
1.8 |
0.201 |
1 |
0 |
0 |
0.000 |
12 |
|
A |
14 |
5 |
23433 |
◊ |
[GOL]A:735 |
-y,x-y,z |
2_555 |
6 |
1 |
218 |
86.4 |
-0.2 |
0.435 |
1 |
0 |
0 |
0.000 |
13 |
|
[GOL]A:736 |
5 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
23433 |
83.8 |
-0.4 |
0.411 |
2 |
0 |
0 |
0.000 |
14 |
|
[GOL]A:739 |
6 |
1 |
219 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
23433 |
83.5 |
-0.0 |
0.498 |
1 |
0 |
0 |
0.000 |
15 |
|
[SO4]A:731 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
13 |
7 |
23433 |
82.8 |
-12.2 |
0.630 |
3 |
0 |
0 |
0.004 |
16 |
|
[SO4]A:721 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
23433 |
82.7 |
-11.1 |
0.768 |
4 |
0 |
0 |
0.004 |
17 |
|
[SO4]A:734 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
23433 |
82.1 |
-11.7 |
0.700 |
3 |
0 |
0 |
0.004 |
18 |
|
[SO4]A:730 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
23433 |
81.6 |
-11.1 |
0.811 |
2 |
0 |
0 |
0.004 |
19 |
|
[SO4]A:725 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
23433 |
78.8 |
-11.4 |
0.709 |
2 |
0 |
0 |
0.004 |
20 |
|
[GOL]A:741 |
4 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
23433 |
77.9 |
0.6 |
0.679 |
3 |
0 |
0 |
0.000 |
21 |
|
[SO4]A:722 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
23433 |
77.8 |
-11.9 |
0.426 |
1 |
0 |
0 |
0.004 |
22 |
|
[NA]A:720 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
17 |
8 |
23433 |
76.6 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.004 |
23 |
|
[GOL]A:735 |
5 |
1 |
218 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
23433 |
73.7 |
-0.4 |
0.430 |
1 |
0 |
0 |
0.000 |
24 |
|
[SO4]A:724 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
23433 |
72.8 |
-10.5 |
0.723 |
2 |
0 |
0 |
0.004 |
25 |
|
[SO4]A:732 |
4 |
1 |
186 |
f |
A |
x,y,z-1 |
1_554 |
13 |
5 |
23433 |
71.9 |
-10.1 |
0.718 |
1 |
0 |
0 |
0.003 |
26 |
|
[SO4]A:723 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
23433 |
71.6 |
-9.9 |
0.502 |
1 |
0 |
0 |
0.003 |
27 |
|
[EDO]A:748 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
23433 |
71.2 |
1.2 |
0.655 |
4 |
0 |
0 |
0.000 |
28 |
|
[EDO]A:744 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
23433 |
70.1 |
1.5 |
0.582 |
0 |
0 |
0 |
0.000 |
29 |
|
[EDO]A:750 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
10 |
4 |
23433 |
69.9 |
1.8 |
0.726 |
2 |
0 |
0 |
0.000 |
30 |
|
[SO4]A:726 |
5 |
1 |
184 |
f |
A |
-y+2/3,x-y+1/3,z-2/3 |
5_554 |
12 |
6 |
23433 |
69.3 |
-9.3 |
0.655 |
1 |
0 |
0 |
0.003 |
31 |
|
[CL]A:719 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
14 |
8 |
23433 |
69.2 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.004 |
32 |
|
[EDO]A:745 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
23433 |
66.7 |
0.9 |
0.397 |
1 |
0 |
0 |
0.000 |
33 |
|
[CL]A:716 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
23433 |
64.7 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.002 |
34 |
|
[EDO]A:746 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
23433 |
63.0 |
1.9 |
0.925 |
1 |
0 |
0 |
0.000 |
35 |
|
[SO4]A:729 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
23433 |
61.9 |
-7.8 |
0.867 |
2 |
0 |
0 |
0.003 |
36 |
|
[SO4]A:728 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
23433 |
60.9 |
-8.5 |
0.651 |
2 |
0 |
0 |
0.003 |
37 |
|
[SO4]A:727 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
23433 |
60.5 |
-7.5 |
0.881 |
1 |
0 |
0 |
0.002 |
38 |
|
[CL]A:711 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
23433 |
59.3 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.003 |
39 |
|
[CL]A:717 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
23433 |
57.3 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.002 |
40 |
|
A |
12 |
5 |
23433 |
◊ |
[SO4]A:727 |
-y+2/3,x-y+1/3,z-2/3 |
5_554 |
4 |
1 |
186 |
54.9 |
-6.9 |
0.806 |
0 |
0 |
0 |
0.000 |
41 |
|
[CL]A:707 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
23433 |
53.8 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.002 |
42 |
|
[CA]A:706 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
18 |
10 |
23433 |
53.1 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.004 |
43 |
|
[EDO]A:747 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
23433 |
52.6 |
0.9 |
0.507 |
0 |
0 |
0 |
0.000 |
44 |
|
[CL]A:708 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
5 |
23433 |
50.0 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.002 |
45 |
|
[CL]A:709 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
23433 |
49.4 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.002 |
46 |
|
[CL]A:718 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
23433 |
48.4 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.002 |
47 |
|
[SO4]A:732 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
23433 |
48.3 |
-6.6 |
0.455 |
0 |
0 |
0 |
0.000 |
48 |
|
[CL]A:714 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
23433 |
48.3 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.002 |
49 |
|
[EDO]A:744 |
2 |
1 |
185 |
◊ |
A |
x,y,z-1 |
1_554 |
8 |
3 |
23433 |
46.0 |
0.7 |
0.423 |
0 |
0 |
0 |
0.000 |
50 |
|
[CA]A:701 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
4 |
3 |
23433 |
42.7 |
-12.7 |
0.000 |
0 |
0 |
0 |
0.004 |
51 |
|
[SO4]A:726 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
23433 |
40.3 |
-4.5 |
0.741 |
2 |
0 |
0 |
0.000 |
52 |
|
[CA]A:702 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
23433 |
40.1 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.002 |
53 |
|
[CA]A:705 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
23433 |
39.3 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.003 |
54 |
|
A |
7 |
2 |
23433 |
f |
[CL]A:713 |
-y+2/3,x-y+1/3,z+1/3 |
5_555 |
1 |
1 |
125 |
38.9 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.001 |
55 |
|
[CL]A:712 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
23433 |
37.2 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.001 |
56 |
|
[CL]A:715 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
23433 |
35.9 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.001 |
57 |
|
[CL]A:713 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
23433 |
35.4 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.000 |
58 |
|
A |
3 |
2 |
23433 |
◊ |
[SO4]A:722 |
x,y,z-1 |
1_554 |
3 |
1 |
185 |
34.0 |
-3.0 |
0.979 |
2 |
0 |
0 |
0.000 |
59 |
|
[CL]A:710 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
4 |
1 |
23433 |
33.8 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.001 |
60 |
|
[CA]A:703 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
23433 |
33.7 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.002 |
61 |
|
[CA]A:704 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
23433 |
32.1 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.002 |
62 |
|
[EDO]A:747 |
3 |
1 |
185 |
f |
[SO4]A:721 |
x,y,z |
1_555 |
4 |
1 |
185 |
26.0 |
-2.2 |
0.999 |
1 |
0 |
0 |
0.000 |
63 |
|
A |
2 |
1 |
23433 |
◊ |
[GOL]A:740 |
x,y,z-1 |
1_554 |
2 |
1 |
219 |
23.4 |
-0.1 |
0.374 |
0 |
0 |
0 |
0.000 |
64 |
|
[GOL]A:735 |
4 |
1 |
218 |
f |
[CA]A:703 |
x,y,z |
1_555 |
1 |
1 |
85 |
21.2 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.001 |
65 |
|
[EDO]A:744 |
2 |
1 |
185 |
f |
[CL]A:715 |
x,y,z |
1_555 |
1 |
1 |
125 |
19.4 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.000 |
66 |
|
[EDO]A:747 |
2 |
1 |
185 |
f |
[CL]A:714 |
x,y,z |
1_555 |
1 |
1 |
125 |
17.3 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.000 |
67 |
|
A |
3 |
2 |
23433 |
◊ |
[CA]A:703 |
-y,x-y,z |
2_555 |
1 |
1 |
85 |
14.9 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.000 |
68 |
|
[SO4]A:732 |
3 |
1 |
186 |
◊ |
[CL]A:712 |
x,y,z |
1_555 |
1 |
1 |
125 |
14.1 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
69 |
|
[EDO]A:746 |
2 |
1 |
184 |
f |
[CL]A:711 |
x,y,z |
1_555 |
1 |
1 |
125 |
11.4 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
70 |
|
[EDO]A:750 |
1 |
1 |
184 |
f |
[EDO]A:747 |
x,y,z |
1_555 |
1 |
1 |
185 |
11.2 |
0.5 |
1.000 |
0 |
0 |
0 |
0.000 |
71 |
|
[SO4]A:721 |
3 |
1 |
185 |
f |
[CL]A:714 |
x,y,z |
1_555 |
1 |
1 |
125 |
11.0 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
72 |
|
[SO4]A:733 |
1 |
1 |
185 |
◊ |
[SO4]A:722 |
x,y,z-1 |
1_554 |
1 |
1 |
185 |
9.9 |
-2.4 |
0.800 |
0 |
0 |
0 |
0.000 |
73 |
|
[EDO]A:748 |
1 |
1 |
185 |
◊ |
A |
-y+2/3,x-y+1/3,z-2/3 |
5_554 |
1 |
1 |
23433 |
9.4 |
0.5 |
0.925 |
0 |
0 |
0 |
0.000 |
74 |
|
[SO4]A:729 |
1 |
1 |
185 |
f |
[CL]A:710 |
x,y,z |
1_555 |
1 |
1 |
125 |
8.9 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.000 |
75 |
|
[CL]A:709 |
1 |
1 |
125 |
◊ |
[GOL]A:735 |
-y,x-y,z |
2_555 |
3 |
1 |
218 |
8.5 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
76 |
|
[GOL]A:742 |
1 |
1 |
218 |
◊ |
[SO4]A:723 |
x,y,z |
1_555 |
1 |
1 |
185 |
5.8 |
-0.6 |
0.632 |
0 |
0 |
0 |
0.000 |
77 |
|
[GOL]A:742 |
1 |
1 |
218 |
◊ |
[CL]A:715 |
x,y,z |
1_555 |
1 |
1 |
125 |
3.4 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.000 |
78 |
|
[SO4]A:726 |
1 |
1 |
184 |
◊ |
A |
-y+2/3,x-y+1/3,z+1/3 |
5_555 |
1 |
1 |
23433 |
1.6 |
-0.2 |
0.635 |
0 |
0 |
0 |
0.000 |
79 |
|
[SO4]A:728 |
1 |
1 |
185 |
◊ |
A |
x,y,z-1 |
1_554 |
2 |
1 |
23433 |
1.2 |
-0.1 |
0.778 |
0 |
0 |
0 |
0.000 |
|