| ## |
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 |
|
E |
109 |
25 |
4791 |
◊ |
D |
x,y,z |
1_555 |
112 |
27 |
6084 |
1015.4 |
-15.3 |
0.191 |
9 |
0 |
0 |
0.234 |
| 2 |
2 |
|
F |
68 |
19 |
4742 |
◊ |
C |
x,y,z |
1_555 |
69 |
19 |
5552 |
626.2 |
-10.9 |
0.151 |
2 |
0 |
0 |
0.069 |
3 |
|
B |
71 |
19 |
5136 |
◊ |
A |
x,y,z |
1_555 |
68 |
19 |
5501 |
614.1 |
-8.1 |
0.264 |
2 |
0 |
0 |
0.069 |
| Average: |
620.1 |
-9.5 |
0.207 |
2 |
0 |
0 |
0.069 |
| 3 |
4 |
|
C |
59 |
16 |
5552 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
49 |
14 |
6084 |
508.7 |
2.1 |
0.790 |
13 |
5 |
0 |
0.024 |
| 4 |
5 |
|
A |
57 |
16 |
5501 |
◊ |
E |
x-1,y,z |
1_455 |
52 |
15 |
4791 |
499.7 |
2.1 |
0.836 |
14 |
4 |
0 |
0.025 |
| 5 |
6 |
|
C |
41 |
11 |
5552 |
◊ |
A |
x,y,z |
1_555 |
36 |
12 |
5501 |
359.7 |
-4.9 |
0.267 |
1 |
0 |
0 |
0.000 |
| 6 |
7 |
|
[45E]F:101 |
27 |
1 |
631 |
◊ |
F |
x,y,z |
1_555 |
47 |
12 |
4742 |
334.6 |
-1.9 |
0.334 |
0 |
0 |
0 |
0.024 |
8 |
|
[45E]B:101 |
27 |
1 |
633 |
◊ |
B |
x,y,z |
1_555 |
52 |
14 |
5136 |
326.4 |
-2.2 |
0.325 |
0 |
0 |
0 |
0.024 |
9 |
|
[45E]A:101 |
27 |
1 |
632 |
◊ |
A |
x,y,z |
1_555 |
54 |
13 |
5501 |
325.2 |
-1.1 |
0.393 |
0 |
0 |
0 |
0.024 |
10 |
|
[45E]C:101 |
28 |
1 |
635 |
◊ |
C |
x,y,z |
1_555 |
47 |
13 |
5552 |
321.8 |
-1.9 |
0.310 |
0 |
0 |
0 |
0.024 |
| Average: |
327.0 |
-1.8 |
0.340 |
0 |
0 |
0 |
0.024 |
| 7 |
11 |
|
[45E]E:101 |
26 |
1 |
639 |
◊ |
E |
x,y,z |
1_555 |
45 |
10 |
4791 |
270.1 |
-1.2 |
0.461 |
0 |
0 |
0 |
0.006 |
| 8 |
12 |
|
[45E]D:101 |
26 |
1 |
635 |
◊ |
D |
x,y,z |
1_555 |
43 |
8 |
6084 |
253.8 |
-2.0 |
0.355 |
0 |
0 |
0 |
0.010 |
| 9 |
13 |
|
B |
27 |
10 |
5136 |
◊ |
D |
-x+1,y-1/2,-z+1 |
2_646 |
25 |
9 |
6084 |
246.6 |
-0.1 |
0.646 |
4 |
0 |
0 |
0.006 |
| 10 |
14 |
|
F |
34 |
10 |
4742 |
◊ |
D |
x,y,z-1 |
1_554 |
23 |
5 |
6084 |
237.6 |
-0.8 |
0.605 |
4 |
0 |
0 |
0.009 |
| 11 |
15 |
|
[45E]D:101 |
18 |
1 |
635 |
◊ |
E |
x,y,z |
1_555 |
27 |
9 |
4791 |
215.8 |
-1.1 |
0.471 |
0 |
0 |
0 |
0.006 |
| 12 |
16 |
|
D |
17 |
5 |
6084 |
◊ |
E |
-x+2,y-1/2,-z+1 |
2_746 |
22 |
8 |
4791 |
209.0 |
-2.1 |
0.435 |
2 |
1 |
0 |
0.000 |
| 13 |
17 |
|
[45E]E:101 |
19 |
1 |
639 |
◊ |
D |
x,y,z |
1_555 |
26 |
9 |
6084 |
207.6 |
-1.2 |
0.438 |
0 |
0 |
0 |
0.006 |
| 14 |
18 |
|
D |
21 |
6 |
6084 |
◊ |
B |
x,y,z |
1_555 |
28 |
8 |
5136 |
197.8 |
0.5 |
0.616 |
4 |
2 |
0 |
0.000 |
| 15 |
19 |
|
C |
14 |
5 |
5552 |
◊ |
F |
-x+1,y-1/2,-z |
2_645 |
21 |
5 |
4742 |
169.2 |
-0.9 |
0.482 |
2 |
1 |
0 |
0.000 |
| 16 |
20 |
|
B |
18 |
8 |
5136 |
◊ |
F |
-x+1,y-1/2,-z |
2_645 |
21 |
6 |
4742 |
157.0 |
0.7 |
0.707 |
1 |
3 |
0 |
0.000 |
| 17 |
21 |
|
B |
15 |
3 |
5136 |
◊ |
E |
-x+2,y-1/2,-z+1 |
2_746 |
13 |
4 |
4791 |
144.5 |
0.4 |
0.691 |
0 |
0 |
0 |
0.000 |
| 18 |
22 |
|
D |
13 |
3 |
6084 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
18 |
5 |
5501 |
135.7 |
0.2 |
0.650 |
3 |
4 |
0 |
0.000 |
| 19 |
23 |
|
F |
16 |
4 |
4742 |
◊ |
B |
x,y,z-1 |
1_554 |
14 |
5 |
5136 |
133.6 |
-0.5 |
0.546 |
0 |
1 |
0 |
0.000 |
| 20 |
24 |
|
B |
11 |
5 |
5136 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
16 |
4 |
5501 |
131.9 |
1.2 |
0.744 |
2 |
2 |
0 |
0.000 |
| 21 |
25 |
|
[45E]B:101 |
13 |
1 |
633 |
f |
D |
-x+1,y-1/2,-z+1 |
2_646 |
16 |
6 |
6084 |
96.3 |
-0.5 |
0.471 |
0 |
0 |
0 |
0.006 |
| 22 |
26 |
|
[45E]F:101 |
9 |
1 |
631 |
◊ |
C |
x,y,z |
1_555 |
10 |
3 |
5552 |
90.6 |
-1.1 |
0.333 |
0 |
0 |
0 |
0.013 |
27 |
|
[45E]A:101 |
9 |
1 |
632 |
◊ |
B |
x,y,z |
1_555 |
10 |
3 |
5136 |
89.5 |
-1.1 |
0.345 |
0 |
0 |
0 |
0.013 |
28 |
|
[45E]B:101 |
9 |
1 |
633 |
◊ |
A |
x,y,z |
1_555 |
10 |
3 |
5501 |
88.9 |
-0.9 |
0.365 |
0 |
0 |
0 |
0.013 |
29 |
|
[45E]C:101 |
10 |
1 |
635 |
◊ |
F |
x,y,z |
1_555 |
10 |
3 |
4742 |
85.2 |
-0.8 |
0.381 |
0 |
0 |
0 |
0.013 |
| Average: |
88.6 |
-1.0 |
0.356 |
0 |
0 |
0 |
0.013 |
| 23 |
30 |
|
[EDO]F:103 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
13 |
7 |
4742 |
89.2 |
2.4 |
0.437 |
2 |
0 |
0 |
0.000 |
| 24 |
31 |
|
B |
7 |
2 |
5136 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
11 |
5 |
4791 |
76.7 |
1.4 |
0.813 |
0 |
0 |
0 |
0.000 |
| 25 |
32 |
|
[45E]C:101 |
6 |
1 |
635 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
5501 |
65.1 |
-0.2 |
0.457 |
0 |
0 |
0 |
0.000 |
33 |
|
[45E]A:101 |
6 |
1 |
632 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
5552 |
57.8 |
-0.3 |
0.445 |
0 |
0 |
0 |
0.000 |
| Average: |
61.5 |
-0.2 |
0.451 |
0 |
0 |
0 |
0.000 |
| 26 |
34 |
|
F |
8 |
3 |
4742 |
◊ |
A |
-x+1,y-1/2,-z |
2_645 |
4 |
3 |
5501 |
63.2 |
1.3 |
0.828 |
1 |
2 |
0 |
0.000 |
| 27 |
35 |
|
A |
6 |
2 |
5501 |
f |
[45E]E:101 |
x-1,y,z |
1_455 |
9 |
1 |
639 |
63.1 |
-0.3 |
0.345 |
0 |
0 |
0 |
0.002 |
| 28 |
36 |
|
[45E]E:101 |
8 |
1 |
639 |
f |
[45E]D:101 |
x,y,z |
1_555 |
10 |
1 |
635 |
61.1 |
-1.3 |
0.315 |
0 |
0 |
0 |
0.007 |
| 29 |
37 |
|
A |
7 |
3 |
5501 |
◊ |
E |
-x+1,y-1/2,-z+1 |
2_646 |
11 |
4 |
4791 |
58.9 |
1.3 |
0.799 |
1 |
0 |
0 |
0.000 |
| 30 |
38 |
|
C |
6 |
2 |
5552 |
◊ |
[45E]D:101 |
-x+1,y-1/2,-z |
2_645 |
8 |
1 |
635 |
56.6 |
-0.1 |
0.414 |
0 |
0 |
0 |
0.000 |
| 31 |
39 |
|
[45E]C:101 |
5 |
1 |
635 |
◊ |
[45E]A:101 |
x,y,z |
1_555 |
5 |
1 |
632 |
54.4 |
1.8 |
0.692 |
0 |
0 |
0 |
0.000 |
| 32 |
40 |
|
[ZN]D:103 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
5 |
2 |
6084 |
46.0 |
-27.0 |
0.000 |
0 |
0 |
0 |
0.655 |
41 |
|
[ZN]E:102 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
5 |
2 |
4791 |
45.7 |
-26.9 |
0.000 |
0 |
0 |
0 |
0.655 |
| Average: |
45.8 |
-26.9 |
0.000 |
0 |
0 |
0 |
0.655 |
| 33 |
42 |
|
[ZN]C:103 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
4 |
1 |
5552 |
44.2 |
-25.0 |
0.000 |
0 |
0 |
0 |
0.326 |
43 |
|
[ZN]A:103 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
5 |
2 |
5501 |
43.5 |
-24.8 |
0.000 |
0 |
0 |
0 |
0.326 |
44 |
|
[ZN]B:102 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
5136 |
43.3 |
-24.0 |
0.000 |
0 |
0 |
0 |
0.326 |
45 |
|
[ZN]F:102 |
1 |
1 |
98 |
cf |
F |
x,y,z |
1_555 |
6 |
3 |
4742 |
43.1 |
-24.7 |
0.000 |
0 |
0 |
0 |
0.326 |
| Average: |
43.5 |
-24.6 |
0.000 |
0 |
0 |
0 |
0.326 |
| 34 |
46 |
|
C |
9 |
2 |
5552 |
x |
C |
-x+1,y-1/2,-z |
2_645 |
4 |
1 |
5552 |
41.6 |
0.3 |
0.681 |
0 |
0 |
0 |
0.000 |
| 35 |
47 |
|
C |
7 |
4 |
5552 |
◊ |
A |
-x+1,y-1/2,-z |
2_645 |
5 |
2 |
5501 |
41.3 |
0.5 |
0.717 |
0 |
0 |
0 |
0.000 |
| 36 |
48 |
|
E |
4 |
2 |
4791 |
x |
E |
-x+2,y-1/2,-z+1 |
2_746 |
4 |
1 |
4791 |
37.8 |
-0.6 |
0.455 |
0 |
0 |
0 |
0.000 |
| 37 |
49 |
|
[ZN]C:102 |
1 |
1 |
98 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
5552 |
33.9 |
-16.7 |
0.000 |
0 |
0 |
0 |
0.219 |
50 |
|
[ZN]A:102 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
5501 |
33.5 |
-16.5 |
0.000 |
0 |
0 |
0 |
0.219 |
51 |
|
[ZN]C:102 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
4 |
2 |
4742 |
33.2 |
-16.8 |
0.000 |
0 |
0 |
0 |
0.219 |
52 |
|
[ZN]A:102 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
5136 |
33.1 |
-16.2 |
0.000 |
0 |
0 |
0 |
0.219 |
| Average: |
33.4 |
-16.5 |
0.000 |
0 |
0 |
0 |
0.219 |
| 38 |
53 |
|
[ZN]B:102 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
5501 |
32.4 |
-14.2 |
0.000 |
0 |
0 |
0 |
0.180 |
54 |
|
[ZN]A:103 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
5136 |
32.2 |
-14.1 |
0.000 |
0 |
0 |
0 |
0.180 |
55 |
|
[ZN]F:102 |
1 |
1 |
98 |
◊ |
C |
x,y,z |
1_555 |
11 |
5 |
5552 |
30.6 |
-13.4 |
0.000 |
0 |
0 |
0 |
0.180 |
56 |
|
[ZN]C:103 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
9 |
3 |
4742 |
28.5 |
-12.7 |
0.000 |
0 |
0 |
0 |
0.180 |
| Average: |
30.9 |
-13.6 |
0.000 |
0 |
0 |
0 |
0.180 |
| 39 |
57 |
|
A |
4 |
2 |
5501 |
◊ |
F |
-x+1,y-1/2,-z |
2_645 |
6 |
3 |
4742 |
32.0 |
0.9 |
0.787 |
0 |
0 |
0 |
0.000 |
| 40 |
58 |
|
[ZN]D:102 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
6084 |
31.0 |
-13.1 |
0.000 |
0 |
0 |
0 |
0.137 |
59 |
|
[ZN]D:102 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
4791 |
30.5 |
-12.7 |
0.000 |
0 |
0 |
0 |
0.137 |
| Average: |
30.8 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.137 |
| 41 |
60 |
|
F |
3 |
1 |
4742 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
6084 |
28.8 |
0.7 |
0.662 |
0 |
0 |
0 |
0.000 |
| 42 |
61 |
|
[EDO]F:103 |
2 |
1 |
184 |
◊ |
[45E]F:101 |
x,y,z |
1_555 |
2 |
1 |
631 |
28.6 |
1.0 |
0.528 |
0 |
0 |
0 |
0.000 |
| 43 |
62 |
|
A |
7 |
4 |
5501 |
◊ |
D |
x-1,y,z |
1_455 |
4 |
2 |
6084 |
27.7 |
-0.2 |
0.599 |
0 |
0 |
0 |
0.000 |
63 |
|
C |
6 |
3 |
5552 |
◊ |
E |
-x+1,y-1/2,-z |
2_645 |
2 |
2 |
4791 |
23.9 |
0.1 |
0.698 |
0 |
0 |
0 |
0.000 |
| Average: |
25.8 |
-0.0 |
0.649 |
0 |
0 |
0 |
0.000 |
| 44 |
64 |
|
[45E]B:101 |
2 |
1 |
633 |
f |
[45E]A:101 |
x,y,z |
1_555 |
2 |
1 |
632 |
27.4 |
0.1 |
0.557 |
0 |
0 |
0 |
0.000 |
65 |
|
[45E]F:101 |
2 |
1 |
631 |
f |
[45E]C:101 |
x,y,z |
1_555 |
2 |
1 |
635 |
25.0 |
0.1 |
0.534 |
0 |
0 |
0 |
0.000 |
| Average: |
26.2 |
0.1 |
0.546 |
0 |
0 |
0 |
0.000 |
| 45 |
66 |
|
B |
3 |
1 |
5136 |
◊ |
E |
x-1,y,z |
1_455 |
2 |
1 |
4791 |
27.2 |
0.7 |
0.715 |
0 |
0 |
0 |
0.000 |
| 46 |
67 |
|
[EDO]F:103 |
3 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
1 |
1 |
5552 |
25.9 |
0.1 |
0.311 |
0 |
0 |
0 |
0.000 |
| 47 |
68 |
|
F |
2 |
1 |
4742 |
◊ |
E |
x,y,z-1 |
1_554 |
3 |
1 |
4791 |
24.2 |
0.9 |
0.825 |
1 |
1 |
0 |
0.000 |
| 48 |
69 |
|
[ZN]D:102 |
1 |
1 |
98 |
f |
[45E]D:101 |
x,y,z |
1_555 |
2 |
1 |
635 |
19.9 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.079 |
70 |
|
[ZN]D:102 |
1 |
1 |
98 |
f |
[45E]E:101 |
x,y,z |
1_555 |
3 |
1 |
639 |
15.0 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.079 |
| Average: |
17.4 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.079 |
| 49 |
71 |
|
F |
4 |
1 |
4742 |
◊ |
[45E]B:101 |
x,y,z-1 |
1_554 |
1 |
1 |
633 |
19.4 |
0.5 |
0.692 |
0 |
0 |
0 |
0.000 |
| 50 |
72 |
|
C |
3 |
2 |
5552 |
◊ |
B |
x,y,z-1 |
1_554 |
1 |
1 |
5136 |
14.9 |
0.2 |
0.597 |
0 |
0 |
0 |
0.000 |
| 51 |
73 |
|
D |
1 |
1 |
6084 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
4742 |
13.6 |
0.7 |
0.845 |
0 |
0 |
0 |
0.000 |
| 52 |
74 |
|
[45E]F:101 |
1 |
1 |
631 |
f |
D |
x,y,z-1 |
1_554 |
3 |
1 |
6084 |
12.8 |
0.3 |
0.625 |
0 |
0 |
0 |
0.000 |
| 53 |
75 |
|
[EDO]F:103 |
1 |
1 |
184 |
◊ |
[45E]C:101 |
x,y,z |
1_555 |
2 |
1 |
635 |
10.0 |
0.4 |
0.758 |
0 |
0 |
0 |
0.000 |
| 54 |
76 |
|
A |
3 |
2 |
5501 |
◊ |
D |
-x+1,y-1/2,-z+1 |
2_646 |
2 |
2 |
6084 |
7.1 |
0.2 |
0.705 |
0 |
0 |
0 |
0.000 |
| 55 |
77 |
|
[ZN]C:102 |
1 |
1 |
98 |
f |
[45E]F:101 |
x,y,z |
1_555 |
2 |
1 |
631 |
6.4 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.089 |
78 |
|
[ZN]A:102 |
1 |
1 |
98 |
f |
[45E]A:101 |
x,y,z |
1_555 |
2 |
1 |
632 |
4.8 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.089 |
79 |
|
[ZN]A:102 |
1 |
1 |
98 |
f |
[45E]B:101 |
x,y,z |
1_555 |
2 |
1 |
633 |
4.2 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.089 |
80 |
|
[ZN]C:102 |
1 |
1 |
98 |
f |
[45E]C:101 |
x,y,z |
1_555 |
2 |
1 |
635 |
3.7 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.089 |
| Average: |
4.8 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.089 |
| 56 |
81 |
|
[45E]E:101 |
1 |
1 |
639 |
◊ |
E |
-x+2,y-1/2,-z+1 |
2_746 |
1 |
1 |
4791 |
5.5 |
0.2 |
0.726 |
0 |
0 |
0 |
0.000 |
| 57 |
82 |
|
[ZN]E:102 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
6084 |
2.3 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.021 |
83 |
|
[ZN]D:103 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
4791 |
2.1 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.021 |
| Average: |
2.2 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.021 |
| 58 |
84 |
|
[ZN]F:102 |
1 |
1 |
98 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
6084 |
2.0 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 59 |
85 |
|
D |
1 |
1 |
6084 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
5501 |
1.3 |
0.0 |
0.672 |
0 |
0 |
0 |
0.000 |
|