| ## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
| Id |
NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
| 1 |
1 |
|
C |
64 |
19 |
4715 |
◊ |
B |
x,y,z |
1_555 |
69 |
17 |
4745 |
582.4 |
-8.7 |
0.244 |
7 |
0 |
0 |
0.000 |
2 |
|
C |
70 |
19 |
4715 |
◊ |
A |
x,y,z |
1_555 |
62 |
19 |
4662 |
581.5 |
-9.1 |
0.208 |
3 |
0 |
0 |
0.000 |
3 |
|
B |
67 |
19 |
4745 |
◊ |
A |
x,y,z |
1_555 |
68 |
17 |
4662 |
567.7 |
-9.0 |
0.213 |
4 |
0 |
0 |
0.000 |
| Average: |
577.2 |
-9.0 |
0.221 |
5 |
0 |
0 |
0.000 |
| 2 |
4 |
|
C |
56 |
17 |
4715 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
67 |
21 |
4662 |
580.8 |
-3.3 |
0.564 |
15 |
0 |
0 |
0.000 |
| 3 |
5 |
|
C |
27 |
9 |
4715 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
23 |
8 |
4745 |
194.8 |
-0.6 |
0.626 |
2 |
0 |
0 |
0.000 |
| 4 |
6 |
|
B |
19 |
9 |
4745 |
◊ |
A |
-x+1,y-1/2,-z |
2_645 |
14 |
6 |
4662 |
173.5 |
-0.8 |
0.581 |
3 |
0 |
0 |
0.000 |
| 5 |
7 |
|
B |
20 |
10 |
4745 |
x |
B |
x-1,y,z |
1_455 |
17 |
5 |
4745 |
168.1 |
-0.2 |
0.654 |
2 |
0 |
0 |
0.000 |
| 6 |
8 |
|
C |
15 |
6 |
4715 |
x |
C |
x-1,y,z |
1_455 |
15 |
4 |
4715 |
165.1 |
-1.9 |
0.384 |
2 |
0 |
0 |
0.000 |
| 7 |
9 |
|
B |
16 |
6 |
4745 |
◊ |
A |
x-1,y,z-1 |
1_454 |
15 |
5 |
4662 |
147.8 |
-0.8 |
0.565 |
0 |
0 |
0 |
0.000 |
| 8 |
10 |
|
B |
15 |
6 |
4745 |
◊ |
A |
x,y,z-1 |
1_554 |
17 |
8 |
4662 |
135.9 |
-0.0 |
0.636 |
4 |
0 |
0 |
0.000 |
| 9 |
11 |
|
B |
14 |
7 |
4745 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
14 |
7 |
4662 |
130.3 |
-0.5 |
0.586 |
0 |
0 |
0 |
0.000 |
| 10 |
12 |
|
C |
14 |
6 |
4715 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
14 |
6 |
4745 |
119.9 |
-1.0 |
0.500 |
0 |
0 |
0 |
0.000 |
| 11 |
13 |
|
C |
14 |
3 |
4715 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
13 |
6 |
4662 |
117.9 |
-0.9 |
0.481 |
1 |
0 |
0 |
0.000 |
| 12 |
14 |
|
B |
17 |
7 |
4745 |
◊ |
C |
x,y,z-1 |
1_554 |
13 |
5 |
4715 |
92.0 |
-0.3 |
0.662 |
0 |
0 |
0 |
0.000 |
| 13 |
15 |
|
A |
10 |
5 |
4662 |
x |
A |
x-1,y,z |
1_455 |
12 |
5 |
4662 |
89.0 |
-1.5 |
0.368 |
0 |
0 |
0 |
0.000 |
| 14 |
16 |
|
[IOD]B:102 |
1 |
1 |
144 |
◊ |
B |
x,y,z |
1_555 |
13 |
7 |
4745 |
85.7 |
0.2 |
0.816 |
0 |
0 |
0 |
0.000 |
17 |
|
[IOD]C:103 |
1 |
1 |
144 |
◊ |
C |
x,y,z |
1_555 |
12 |
6 |
4715 |
62.1 |
0.1 |
0.816 |
0 |
0 |
0 |
0.000 |
| Average: |
73.9 |
0.1 |
0.816 |
0 |
0 |
0 |
0.000 |
| 15 |
18 |
|
[IOD]B:107 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
4745 |
83.6 |
-0.3 |
0.682 |
0 |
0 |
0 |
0.041 |
19 |
|
[IOD]C:102 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
14 |
9 |
4715 |
76.4 |
0.3 |
0.845 |
0 |
0 |
0 |
0.041 |
| Average: |
80.0 |
-0.0 |
0.764 |
0 |
0 |
0 |
0.041 |
| 16 |
20 |
|
[SO4]C:104 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
4715 |
72.4 |
-10.6 |
0.820 |
4 |
0 |
0 |
0.102 |
| 17 |
21 |
|
[IOD]A:101 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
13 |
4 |
4662 |
71.5 |
0.1 |
0.822 |
0 |
0 |
0 |
0.000 |
22 |
|
[IOD]B:101 |
1 |
1 |
144 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
4745 |
69.9 |
0.0 |
0.793 |
0 |
0 |
0 |
0.000 |
23 |
|
[IOD]C:101 |
1 |
1 |
144 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
4715 |
68.7 |
0.3 |
0.846 |
0 |
0 |
0 |
0.000 |
| Average: |
70.0 |
0.2 |
0.821 |
0 |
0 |
0 |
0.000 |
| 18 |
24 |
|
B |
5 |
2 |
4745 |
◊ |
A |
x-1,y,z |
1_455 |
7 |
2 |
4662 |
63.8 |
-1.4 |
0.220 |
0 |
0 |
0 |
0.000 |
| 19 |
25 |
|
[IOD]B:105 |
1 |
1 |
144 |
◊ |
C |
x,y,z-1 |
1_554 |
10 |
5 |
4715 |
62.5 |
0.5 |
0.892 |
0 |
0 |
0 |
0.000 |
26 |
|
B |
10 |
5 |
4745 |
◊ |
[IOD]A:104 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
144 |
55.1 |
0.4 |
0.884 |
0 |
0 |
0 |
0.000 |
27 |
|
[IOD]A:104 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
9 |
5 |
4662 |
53.5 |
0.3 |
0.882 |
0 |
0 |
0 |
0.000 |
| Average: |
57.0 |
0.4 |
0.886 |
0 |
0 |
0 |
0.000 |
| 20 |
28 |
|
[IOD]B:106 |
1 |
1 |
144 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
4745 |
62.0 |
-0.0 |
0.754 |
0 |
0 |
0 |
0.000 |
| 21 |
29 |
|
[IOD]A:103 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
15 |
5 |
4662 |
57.0 |
-0.2 |
0.778 |
0 |
0 |
0 |
0.042 |
30 |
|
[IOD]B:104 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
4745 |
55.9 |
-0.3 |
0.710 |
0 |
0 |
0 |
0.042 |
| Average: |
56.5 |
-0.2 |
0.744 |
0 |
0 |
0 |
0.042 |
| 22 |
31 |
|
[IOD]A:102 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
4662 |
56.4 |
-0.3 |
0.699 |
0 |
0 |
0 |
0.034 |
| 23 |
32 |
|
[IOD]B:106 |
1 |
1 |
144 |
f |
A |
-x+1,y-1/2,-z |
2_645 |
8 |
4 |
4662 |
56.0 |
-0.0 |
0.763 |
0 |
0 |
0 |
0.005 |
| 24 |
33 |
|
[IOD]B:103 |
1 |
1 |
144 |
◊ |
B |
x,y,z |
1_555 |
10 |
2 |
4745 |
52.7 |
0.5 |
0.895 |
0 |
0 |
0 |
0.000 |
| 25 |
34 |
|
[SO4]C:104 |
4 |
1 |
184 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
5 |
4662 |
52.1 |
-7.1 |
0.760 |
1 |
0 |
0 |
0.000 |
| 26 |
35 |
|
B |
9 |
4 |
4745 |
◊ |
[IOD]A:103 |
x-1,y,z-1 |
1_454 |
1 |
1 |
144 |
51.1 |
0.6 |
0.914 |
0 |
0 |
0 |
0.000 |
36 |
|
[IOD]A:107 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
4662 |
46.2 |
0.6 |
0.921 |
0 |
0 |
0 |
0.000 |
| Average: |
48.7 |
0.6 |
0.918 |
0 |
0 |
0 |
0.000 |
| 27 |
37 |
|
[IOD]A:106 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
4662 |
50.3 |
0.0 |
0.765 |
0 |
0 |
0 |
0.000 |
| 28 |
38 |
|
[IOD]A:102 |
1 |
1 |
144 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
4715 |
50.1 |
-0.2 |
0.692 |
0 |
0 |
0 |
0.000 |
| 29 |
39 |
|
B |
6 |
3 |
4745 |
◊ |
C |
x-1,y,z |
1_455 |
6 |
3 |
4715 |
49.3 |
0.6 |
0.691 |
1 |
0 |
0 |
0.000 |
| 30 |
40 |
|
[IOD]B:103 |
1 |
1 |
144 |
f |
A |
x-1,y,z-1 |
1_454 |
5 |
2 |
4662 |
48.2 |
-0.2 |
0.613 |
0 |
0 |
0 |
0.031 |
| 31 |
41 |
|
C |
5 |
3 |
4715 |
◊ |
[IOD]A:107 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
144 |
45.8 |
0.1 |
0.802 |
0 |
0 |
0 |
0.000 |
| 32 |
42 |
|
B |
7 |
3 |
4745 |
◊ |
[IOD]A:105 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
144 |
44.7 |
0.1 |
0.813 |
0 |
0 |
0 |
0.000 |
43 |
|
[IOD]A:105 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
4662 |
44.1 |
0.1 |
0.825 |
0 |
0 |
0 |
0.000 |
| Average: |
44.4 |
0.1 |
0.819 |
0 |
0 |
0 |
0.000 |
| 33 |
44 |
|
C |
4 |
2 |
4715 |
◊ |
A |
x-1,y,z |
1_455 |
7 |
2 |
4662 |
43.6 |
0.4 |
0.750 |
0 |
0 |
0 |
0.000 |
| 34 |
45 |
|
[IOD]B:105 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
4745 |
39.3 |
-0.3 |
0.610 |
0 |
0 |
0 |
0.037 |
| 35 |
46 |
|
[IOD]C:102 |
1 |
1 |
144 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
5 |
2 |
4662 |
35.9 |
0.1 |
0.781 |
0 |
0 |
0 |
0.000 |
| 36 |
47 |
|
B |
2 |
1 |
4745 |
◊ |
[SO4]C:104 |
x-1,y,z-1 |
1_454 |
4 |
1 |
184 |
30.5 |
-3.7 |
0.407 |
0 |
0 |
0 |
0.000 |
| 37 |
48 |
|
[IOD]A:106 |
1 |
1 |
144 |
f |
A |
x-1,y,z |
1_455 |
5 |
3 |
4662 |
30.2 |
-0.2 |
0.684 |
0 |
0 |
0 |
0.024 |
| 38 |
49 |
|
[IOD]A:106 |
1 |
1 |
144 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
4715 |
30.2 |
0.4 |
0.935 |
0 |
0 |
0 |
0.000 |
| 39 |
50 |
|
C |
6 |
4 |
4715 |
◊ |
[IOD]B:104 |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
144 |
29.5 |
-0.2 |
0.671 |
0 |
0 |
0 |
0.000 |
| 40 |
51 |
|
[IOD]B:104 |
1 |
1 |
144 |
◊ |
A |
x,y,z-1 |
1_554 |
3 |
2 |
4662 |
28.4 |
-0.2 |
0.533 |
0 |
0 |
0 |
0.000 |
| 41 |
52 |
|
C |
5 |
1 |
4715 |
f |
[IOD]A:105 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
144 |
26.6 |
-0.1 |
0.748 |
0 |
0 |
0 |
0.000 |
| 42 |
53 |
|
[IOD]C:101 |
1 |
1 |
144 |
f |
A |
x-1,y,z |
1_455 |
3 |
1 |
4662 |
26.3 |
-0.1 |
0.664 |
0 |
0 |
0 |
0.014 |
| 43 |
54 |
|
B |
4 |
2 |
4745 |
◊ |
[IOD]A:106 |
x,y,z-1 |
1_554 |
1 |
1 |
144 |
23.6 |
-0.0 |
0.734 |
0 |
0 |
0 |
0.000 |
| 44 |
55 |
|
[IOD]C:103 |
1 |
1 |
144 |
f |
[IOD]A:107 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
144 |
23.2 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 45 |
56 |
|
[IOD]C:103 |
1 |
1 |
144 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
5 |
2 |
4662 |
23.0 |
0.1 |
0.838 |
0 |
0 |
0 |
0.000 |
| 46 |
57 |
|
[IOD]B:107 |
1 |
1 |
144 |
◊ |
C |
x,y,z-1 |
1_554 |
5 |
2 |
4715 |
22.2 |
0.1 |
0.825 |
0 |
0 |
0 |
0.000 |
| 47 |
58 |
|
B |
3 |
2 |
4745 |
◊ |
C |
x-1,y,z-1 |
1_454 |
3 |
1 |
4715 |
16.2 |
-0.3 |
0.415 |
0 |
0 |
0 |
0.000 |
| 48 |
59 |
|
[IOD]B:103 |
1 |
1 |
144 |
f |
[IOD]A:103 |
x-1,y,z-1 |
1_454 |
1 |
1 |
144 |
11.7 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 49 |
60 |
|
[IOD]C:102 |
1 |
1 |
144 |
◊ |
[IOD]A:107 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
144 |
10.0 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 50 |
61 |
|
[IOD]C:101 |
1 |
1 |
144 |
f |
[IOD]A:101 |
x,y,z |
1_555 |
1 |
1 |
144 |
9.0 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 51 |
62 |
|
[IOD]B:105 |
1 |
1 |
144 |
◊ |
A |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
4662 |
9.0 |
0.1 |
0.814 |
0 |
0 |
0 |
0.000 |
| 52 |
63 |
|
[IOD]B:101 |
1 |
1 |
144 |
f |
[IOD]A:101 |
x,y,z |
1_555 |
1 |
1 |
144 |
8.7 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 53 |
64 |
|
C |
2 |
2 |
4715 |
◊ |
A |
-x+1,y-1/2,-z |
2_645 |
2 |
2 |
4662 |
7.9 |
0.0 |
0.566 |
0 |
0 |
0 |
0.000 |
| 54 |
65 |
|
[IOD]A:101 |
1 |
1 |
144 |
f |
A |
x-1,y,z |
1_455 |
1 |
1 |
4662 |
7.1 |
0.1 |
0.893 |
0 |
0 |
0 |
0.000 |
| 55 |
66 |
|
[IOD]A:105 |
1 |
1 |
144 |
f |
[IOD]A:104 |
x,y,z |
1_555 |
1 |
1 |
144 |
6.5 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 56 |
67 |
|
[IOD]C:103 |
1 |
1 |
144 |
f |
[IOD]B:104 |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
144 |
6.3 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 57 |
68 |
|
[IOD]B:104 |
1 |
1 |
144 |
f |
[IOD]A:107 |
x,y,z-1 |
1_554 |
1 |
1 |
144 |
6.3 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 58 |
69 |
|
[IOD]B:101 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
4662 |
5.8 |
0.2 |
0.899 |
0 |
0 |
0 |
0.000 |
| 59 |
70 |
|
[IOD]A:101 |
1 |
1 |
144 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
4745 |
4.3 |
-0.1 |
0.696 |
0 |
0 |
0 |
0.000 |
71 |
|
[IOD]C:101 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
4662 |
3.8 |
-0.1 |
0.701 |
0 |
0 |
0 |
0.000 |
72 |
|
[IOD]B:101 |
1 |
1 |
144 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
4715 |
3.6 |
-0.0 |
0.708 |
0 |
0 |
0 |
0.000 |
| Average: |
3.9 |
-0.1 |
0.702 |
0 |
0 |
0 |
0.000 |
| 60 |
73 |
|
[IOD]B:107 |
1 |
1 |
144 |
f |
[IOD]B:105 |
x,y,z |
1_555 |
1 |
1 |
144 |
3.8 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 61 |
74 |
|
[IOD]C:101 |
1 |
1 |
144 |
f |
[IOD]B:101 |
x,y,z |
1_555 |
1 |
1 |
144 |
2.7 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 62 |
75 |
|
[IOD]C:101 |
1 |
1 |
144 |
◊ |
C |
x-1,y,z |
1_455 |
1 |
1 |
4715 |
2.4 |
0.0 |
0.834 |
0 |
0 |
0 |
0.000 |
| 63 |
76 |
|
[IOD]B:102 |
1 |
1 |
144 |
f |
C |
x,y,z-1 |
1_554 |
1 |
1 |
4715 |
0.1 |
0.0 |
0.783 |
0 |
0 |
0 |
0.000 |
|