## |
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 |
|
B |
73 |
19 |
7725 |
◊ |
A |
x,y,z |
1_555 |
74 |
21 |
7598 |
724.8 |
-12.2 |
0.064 |
4 |
0 |
0 |
0.162 |
2 |
|
F |
74 |
21 |
7729 |
◊ |
E |
x,y,z |
1_555 |
71 |
21 |
7663 |
705.4 |
-10.1 |
0.135 |
5 |
0 |
0 |
0.162 |
3 |
|
H |
71 |
18 |
7732 |
◊ |
G |
x,y,z |
1_555 |
76 |
22 |
7811 |
699.8 |
-12.3 |
0.062 |
4 |
0 |
0 |
0.162 |
4 |
|
J |
71 |
18 |
7706 |
◊ |
I |
x,y,z |
1_555 |
76 |
21 |
7673 |
682.7 |
-11.5 |
0.084 |
4 |
0 |
0 |
0.162 |
5 |
|
D |
74 |
18 |
7672 |
◊ |
C |
x,y,z |
1_555 |
80 |
21 |
7700 |
677.6 |
-10.6 |
0.120 |
5 |
0 |
0 |
0.162 |
6 |
|
L |
69 |
19 |
7656 |
◊ |
K |
x,y,z |
1_555 |
75 |
19 |
7618 |
669.1 |
-10.5 |
0.119 |
6 |
0 |
0 |
0.162 |
Average: |
693.2 |
-11.2 |
0.097 |
5 |
0 |
0 |
0.162 |
2 |
7 |
|
L |
43 |
17 |
7656 |
◊ |
H |
x,y,z |
1_555 |
40 |
12 |
7732 |
404.5 |
0.9 |
0.764 |
7 |
3 |
0 |
0.024 |
8 |
|
F |
45 |
18 |
7729 |
◊ |
D |
x,y,z |
1_555 |
38 |
12 |
7672 |
400.9 |
0.8 |
0.708 |
8 |
4 |
0 |
0.024 |
9 |
|
J |
41 |
12 |
7706 |
◊ |
H |
x,y,z |
1_555 |
44 |
15 |
7732 |
377.5 |
-0.4 |
0.636 |
6 |
2 |
0 |
0.024 |
10 |
|
F |
37 |
12 |
7729 |
◊ |
B |
x,y,z |
1_555 |
39 |
14 |
7725 |
375.1 |
-0.4 |
0.620 |
6 |
1 |
0 |
0.024 |
11 |
|
D |
35 |
13 |
7672 |
◊ |
B |
x,y,z |
1_555 |
35 |
10 |
7725 |
336.2 |
0.2 |
0.679 |
4 |
2 |
0 |
0.024 |
12 |
|
L |
33 |
11 |
7656 |
◊ |
J |
x,y,z |
1_555 |
33 |
13 |
7706 |
311.1 |
-0.5 |
0.645 |
4 |
2 |
0 |
0.024 |
Average: |
367.5 |
0.1 |
0.675 |
6 |
2 |
0 |
0.024 |
3 |
13 |
|
C |
41 |
15 |
7700 |
◊ |
I |
x-1,y,z |
1_455 |
45 |
16 |
7673 |
396.2 |
0.3 |
0.732 |
9 |
3 |
0 |
0.017 |
14 |
|
A |
46 |
15 |
7598 |
◊ |
G |
x-1,y,z |
1_455 |
42 |
15 |
7811 |
394.4 |
-0.3 |
0.673 |
10 |
4 |
0 |
0.017 |
15 |
|
E |
43 |
15 |
7663 |
◊ |
K |
x-1,y,z |
1_455 |
44 |
16 |
7618 |
383.1 |
0.4 |
0.762 |
9 |
2 |
0 |
0.017 |
Average: |
391.2 |
0.1 |
0.722 |
9 |
3 |
0 |
0.017 |
4 |
16 |
|
J |
42 |
15 |
7706 |
◊ |
F |
x,y,z |
1_555 |
35 |
12 |
7729 |
353.0 |
-1.5 |
0.471 |
3 |
0 |
0 |
0.000 |
5 |
17 |
|
H |
37 |
12 |
7732 |
◊ |
B |
x,y,z |
1_555 |
33 |
12 |
7725 |
302.0 |
-2.5 |
0.422 |
1 |
2 |
0 |
0.000 |
6 |
18 |
|
B |
25 |
8 |
7725 |
◊ |
H |
x-1,y,z |
1_455 |
23 |
8 |
7732 |
219.9 |
0.6 |
0.699 |
6 |
0 |
0 |
0.006 |
19 |
|
D |
25 |
10 |
7672 |
◊ |
J |
x-1,y,z |
1_455 |
23 |
8 |
7706 |
215.0 |
0.9 |
0.728 |
5 |
0 |
0 |
0.006 |
20 |
|
F |
23 |
9 |
7729 |
◊ |
L |
x-1,y,z |
1_455 |
23 |
8 |
7656 |
209.9 |
-0.0 |
0.659 |
3 |
0 |
0 |
0.006 |
Average: |
214.9 |
0.5 |
0.695 |
5 |
0 |
0 |
0.006 |
7 |
21 |
|
E |
26 |
8 |
7663 |
◊ |
C |
-x+1/2,-y+1,z-1/2 |
2_564 |
26 |
11 |
7700 |
211.3 |
-0.7 |
0.621 |
0 |
1 |
0 |
0.000 |
8 |
22 |
|
K |
24 |
9 |
7618 |
◊ |
I |
-x+3/2,-y+1,z-1/2 |
2_664 |
31 |
8 |
7673 |
208.2 |
-1.5 |
0.461 |
2 |
0 |
0 |
0.000 |
9 |
23 |
|
A |
21 |
6 |
7598 |
◊ |
G |
x-1/2,-y+3/2,-z |
3_465 |
26 |
9 |
7811 |
204.8 |
-0.1 |
0.644 |
2 |
0 |
0 |
0.000 |
10 |
24 |
|
E |
17 |
5 |
7663 |
◊ |
H |
-x+1,y-1/2,-z+1/2 |
4_645 |
25 |
7 |
7732 |
187.2 |
0.4 |
0.715 |
1 |
3 |
0 |
0.000 |
25 |
|
F |
25 |
7 |
7729 |
◊ |
G |
-x+1,y-1/2,-z+1/2 |
4_645 |
16 |
5 |
7811 |
183.2 |
0.4 |
0.675 |
2 |
3 |
0 |
0.000 |
Average: |
185.2 |
0.4 |
0.695 |
2 |
3 |
0 |
0.000 |
11 |
26 |
|
L |
24 |
8 |
7656 |
◊ |
I |
-x+3/2,-y+1,z-1/2 |
2_664 |
25 |
8 |
7673 |
186.7 |
-0.7 |
0.606 |
1 |
0 |
0 |
0.000 |
12 |
27 |
|
G |
18 |
8 |
7811 |
◊ |
A |
x,y,z |
1_555 |
24 |
9 |
7598 |
177.9 |
-2.8 |
0.305 |
0 |
0 |
0 |
0.000 |
13 |
28 |
|
[SO4]H:203 |
5 |
1 |
185 |
f |
H |
x,y,z |
1_555 |
18 |
9 |
7732 |
115.9 |
-18.9 |
0.510 |
3 |
0 |
0 |
0.145 |
14 |
29 |
|
[SO4]K:203 |
5 |
1 |
185 |
f |
K |
x,y,z |
1_555 |
18 |
9 |
7618 |
115.2 |
-19.7 |
0.271 |
3 |
0 |
0 |
0.246 |
30 |
|
[SO4]J:203 |
5 |
1 |
185 |
f |
J |
x,y,z |
1_555 |
15 |
8 |
7706 |
110.7 |
-18.8 |
0.490 |
3 |
0 |
0 |
0.246 |
Average: |
112.9 |
-19.3 |
0.380 |
3 |
0 |
0 |
0.246 |
15 |
31 |
|
[SO4]B:203 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
18 |
9 |
7725 |
114.7 |
-18.8 |
0.512 |
3 |
0 |
0 |
0.138 |
16 |
32 |
|
[SO4]G:203 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
17 |
9 |
7811 |
114.5 |
-18.9 |
0.496 |
4 |
0 |
0 |
0.170 |
33 |
|
[SO4]L:203 |
5 |
1 |
184 |
f |
L |
x,y,z |
1_555 |
16 |
9 |
7656 |
114.4 |
-18.9 |
0.492 |
4 |
0 |
0 |
0.170 |
Average: |
114.4 |
-18.9 |
0.494 |
4 |
0 |
0 |
0.170 |
17 |
34 |
|
[SO4]E:203 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
17 |
9 |
7663 |
113.2 |
-18.8 |
0.533 |
4 |
0 |
0 |
0.150 |
18 |
35 |
|
[SO4]D:203 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
20 |
11 |
7672 |
113.1 |
-18.7 |
0.540 |
2 |
0 |
0 |
0.182 |
19 |
36 |
|
[SO4]F:203 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
19 |
10 |
7729 |
112.7 |
-18.8 |
0.458 |
3 |
0 |
0 |
0.147 |
20 |
37 |
|
[SO4]A:203 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
15 |
9 |
7598 |
110.7 |
-19.0 |
0.467 |
4 |
0 |
0 |
0.142 |
21 |
38 |
|
[SO4]C:203 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
14 |
8 |
7700 |
109.3 |
-18.7 |
0.515 |
3 |
0 |
0 |
0.186 |
22 |
39 |
|
[SO4]I:203 |
5 |
1 |
184 |
f |
I |
x,y,z |
1_555 |
12 |
7 |
7673 |
103.9 |
-17.5 |
0.547 |
2 |
0 |
0 |
0.225 |
23 |
40 |
|
E |
9 |
4 |
7663 |
◊ |
J |
-x+1,y-1/2,-z+1/2 |
4_645 |
8 |
2 |
7706 |
83.7 |
0.3 |
0.691 |
2 |
0 |
0 |
0.000 |
41 |
|
D |
8 |
3 |
7672 |
◊ |
G |
-x+1,y-1/2,-z+1/2 |
4_645 |
7 |
3 |
7811 |
78.8 |
0.4 |
0.716 |
2 |
0 |
0 |
0.000 |
Average: |
81.3 |
0.4 |
0.703 |
2 |
0 |
0 |
0.000 |
24 |
42 |
|
[SO4]H:204 |
5 |
1 |
187 |
f |
L |
x,y,z |
1_555 |
7 |
3 |
7656 |
66.8 |
-7.2 |
0.937 |
1 |
0 |
0 |
0.063 |
25 |
43 |
|
[SO4]B:204 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
8 |
3 |
7725 |
59.9 |
-5.6 |
0.953 |
3 |
0 |
0 |
0.047 |
26 |
44 |
|
[SO4]B:204 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
7672 |
58.5 |
-6.4 |
0.899 |
1 |
0 |
0 |
0.009 |
27 |
45 |
|
[SO4]H:204 |
5 |
1 |
187 |
◊ |
J |
x,y,z |
1_555 |
6 |
3 |
7706 |
57.2 |
-6.3 |
0.900 |
0 |
0 |
0 |
0.017 |
28 |
46 |
|
I |
7 |
2 |
7673 |
◊ |
C |
x,y,z |
1_555 |
7 |
3 |
7700 |
55.2 |
-0.0 |
0.631 |
1 |
0 |
0 |
0.000 |
29 |
47 |
|
K |
3 |
1 |
7618 |
◊ |
C |
-x+3/2,-y+1,z-1/2 |
2_664 |
9 |
3 |
7700 |
53.4 |
-0.7 |
0.438 |
0 |
0 |
0 |
0.000 |
30 |
48 |
|
[SO4]B:204 |
4 |
1 |
186 |
◊ |
F |
x,y,z |
1_555 |
7 |
3 |
7729 |
52.0 |
-5.9 |
0.876 |
1 |
0 |
0 |
0.008 |
31 |
49 |
|
[SO4]H:204 |
4 |
1 |
187 |
◊ |
H |
x,y,z |
1_555 |
6 |
3 |
7732 |
51.9 |
-5.4 |
0.922 |
1 |
0 |
0 |
0.016 |
32 |
50 |
|
H |
3 |
1 |
7732 |
◊ |
I |
-x+3/2,-y+1,z-1/2 |
2_664 |
3 |
1 |
7673 |
41.0 |
0.3 |
0.655 |
1 |
1 |
0 |
0.000 |
33 |
51 |
|
F |
4 |
3 |
7729 |
◊ |
C |
-x+1/2,-y+1,z-1/2 |
2_564 |
6 |
2 |
7700 |
39.4 |
0.6 |
0.682 |
0 |
0 |
0 |
0.000 |
34 |
52 |
|
L |
8 |
4 |
7656 |
◊ |
C |
-x+1/2,-y+1,z-1/2 |
2_564 |
7 |
2 |
7700 |
39.1 |
-0.1 |
0.588 |
0 |
0 |
0 |
0.000 |
35 |
53 |
|
F |
3 |
1 |
7729 |
◊ |
H |
-x+1,y-1/2,-z+1/2 |
4_645 |
3 |
1 |
7732 |
38.8 |
0.7 |
0.843 |
0 |
0 |
0 |
0.000 |
36 |
54 |
|
[ZN]B:201 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
2 |
2 |
7725 |
37.0 |
-29.5 |
0.000 |
0 |
0 |
0 |
0.415 |
55 |
|
[ZN]H:201 |
1 |
1 |
98 |
cf |
H |
x,y,z |
1_555 |
2 |
2 |
7732 |
36.8 |
-29.3 |
0.000 |
0 |
0 |
0 |
0.415 |
56 |
|
[ZN]A:201 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
3 |
3 |
7598 |
36.4 |
-29.0 |
0.000 |
0 |
0 |
0 |
0.415 |
57 |
|
[ZN]F:201 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
3 |
3 |
7729 |
36.4 |
-28.8 |
0.000 |
0 |
0 |
0 |
0.415 |
58 |
|
[ZN]L:201 |
1 |
1 |
98 |
f |
L |
x,y,z |
1_555 |
1 |
1 |
7656 |
36.2 |
-28.9 |
0.000 |
0 |
0 |
0 |
0.415 |
59 |
|
[ZN]G:201 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
3 |
3 |
7811 |
36.1 |
-28.6 |
0.000 |
0 |
0 |
0 |
0.415 |
60 |
|
[ZN]E:201 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
3 |
3 |
7663 |
36.1 |
-28.1 |
0.000 |
0 |
0 |
0 |
0.415 |
61 |
|
[ZN]C:201 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
2 |
2 |
7700 |
35.6 |
-28.4 |
0.000 |
0 |
0 |
0 |
0.415 |
Average: |
36.3 |
-28.8 |
0.000 |
0 |
0 |
0 |
0.415 |
37 |
62 |
|
I |
2 |
1 |
7673 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
7672 |
35.0 |
0.5 |
0.694 |
1 |
0 |
0 |
0.000 |
38 |
63 |
|
K |
8 |
4 |
7618 |
◊ |
C |
-x+1/2,-y+1,z-1/2 |
2_564 |
9 |
4 |
7700 |
32.0 |
0.2 |
0.657 |
0 |
0 |
0 |
0.000 |
39 |
64 |
|
[SO4]K:203 |
3 |
1 |
185 |
f |
[ZN]K:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.6 |
-16.3 |
0.000 |
0 |
0 |
0 |
0.183 |
65 |
|
[SO4]J:203 |
2 |
1 |
185 |
f |
[ZN]J:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.4 |
-15.0 |
0.000 |
0 |
0 |
0 |
0.183 |
66 |
|
[SO4]C:203 |
4 |
1 |
185 |
f |
[ZN]C:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.6 |
-13.9 |
0.000 |
0 |
0 |
0 |
0.183 |
Average: |
28.9 |
-15.1 |
0.000 |
0 |
0 |
0 |
0.183 |
40 |
67 |
|
[SO4]I:203 |
1 |
1 |
184 |
f |
[ZN]I:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
29.0 |
-15.0 |
0.000 |
0 |
0 |
0 |
0.183 |
68 |
|
[SO4]H:203 |
3 |
1 |
185 |
f |
[ZN]H:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.3 |
-13.1 |
0.000 |
0 |
0 |
0 |
0.183 |
69 |
|
[SO4]A:203 |
3 |
1 |
184 |
f |
[ZN]A:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.3 |
-13.4 |
0.000 |
0 |
0 |
0 |
0.183 |
70 |
|
[SO4]D:203 |
3 |
1 |
184 |
f |
[ZN]D:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
25.0 |
-13.0 |
0.000 |
0 |
0 |
0 |
0.183 |
Average: |
26.7 |
-13.6 |
0.000 |
0 |
0 |
0 |
0.183 |
41 |
71 |
|
[SO4]E:203 |
4 |
1 |
184 |
f |
[ZN]E:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.8 |
-14.1 |
0.000 |
0 |
0 |
0 |
0.103 |
42 |
72 |
|
[SO4]G:203 |
3 |
1 |
186 |
f |
[ZN]G:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.2 |
-13.8 |
0.000 |
0 |
0 |
0 |
0.112 |
73 |
|
[SO4]L:203 |
3 |
1 |
184 |
f |
[ZN]L:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.6 |
-13.5 |
0.000 |
0 |
0 |
0 |
0.112 |
Average: |
26.9 |
-13.7 |
0.000 |
0 |
0 |
0 |
0.112 |
43 |
74 |
|
[SO4]B:203 |
3 |
1 |
186 |
f |
[ZN]B:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.0 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.088 |
44 |
75 |
|
[SO4]F:203 |
4 |
1 |
185 |
f |
[ZN]F:201 |
x,y,z |
1_555 |
1 |
1 |
98 |
25.3 |
-13.0 |
0.000 |
0 |
0 |
0 |
0.095 |
45 |
76 |
|
K |
4 |
1 |
7618 |
x |
K |
x-1/2,-y+1/2,-z |
3_455 |
3 |
2 |
7618 |
10.5 |
-0.2 |
0.528 |
0 |
0 |
0 |
0.000 |
46 |
77 |
|
J |
3 |
1 |
7706 |
◊ |
D |
x,y,z |
1_555 |
3 |
3 |
7672 |
10.4 |
0.0 |
0.604 |
0 |
0 |
0 |
0.000 |
47 |
78 |
|
H |
1 |
1 |
7732 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
7672 |
2.3 |
0.2 |
0.800 |
0 |
0 |
0 |
0.000 |
|