## |
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 |
|
I |
158 |
37 |
10744 |
◊ |
H |
x,y,z |
1_555 |
156 |
38 |
10266 |
1420.3 |
-12.9 |
0.376 |
7 |
4 |
0 |
0.172 |
2 |
|
E |
151 |
35 |
10481 |
◊ |
D |
x,y,z |
1_555 |
150 |
36 |
10436 |
1365.7 |
-15.5 |
0.194 |
9 |
5 |
0 |
0.172 |
3 |
|
C |
147 |
35 |
10270 |
◊ |
B |
x,y,z |
1_555 |
150 |
36 |
10164 |
1355.9 |
-18.8 |
0.130 |
6 |
5 |
0 |
0.172 |
4 |
|
G |
148 |
36 |
10230 |
◊ |
F |
x,y,z |
1_555 |
151 |
36 |
10457 |
1351.6 |
-16.4 |
0.235 |
6 |
5 |
0 |
0.172 |
5 |
|
A |
146 |
35 |
10236 |
◊ |
A |
y,x,-z+2 |
4_557 |
146 |
35 |
10236 |
1341.5 |
-17.1 |
0.190 |
4 |
6 |
0 |
0.172 |
Average: |
1367.0 |
-16.1 |
0.225 |
6 |
5 |
0 |
0.172 |
2 |
6 |
|
B |
75 |
17 |
10164 |
◊ |
A |
x,y,z |
1_555 |
69 |
21 |
10236 |
649.2 |
-8.7 |
0.175 |
2 |
3 |
0 |
0.075 |
7 |
|
E |
72 |
22 |
10481 |
◊ |
C |
x,y,z |
1_555 |
76 |
18 |
10270 |
648.4 |
-8.8 |
0.142 |
0 |
0 |
0 |
0.075 |
8 |
|
H |
72 |
16 |
10266 |
◊ |
F |
x,y,z |
1_555 |
72 |
23 |
10457 |
647.5 |
-7.7 |
0.294 |
0 |
1 |
0 |
0.075 |
9 |
|
F |
73 |
16 |
10457 |
◊ |
D |
x,y,z |
1_555 |
72 |
23 |
10436 |
641.0 |
-8.1 |
0.187 |
2 |
2 |
0 |
0.075 |
10 |
|
C |
69 |
22 |
10270 |
◊ |
A |
y,x,-z+2 |
4_557 |
75 |
17 |
10236 |
640.6 |
-9.0 |
0.151 |
1 |
0 |
0 |
0.075 |
11 |
|
G |
71 |
22 |
10230 |
◊ |
E |
x,y,z |
1_555 |
69 |
17 |
10481 |
632.3 |
-8.0 |
0.211 |
0 |
1 |
0 |
0.075 |
12 |
|
D |
77 |
18 |
10436 |
◊ |
B |
x,y,z |
1_555 |
71 |
22 |
10164 |
630.5 |
-9.1 |
0.177 |
0 |
0 |
0 |
0.075 |
13 |
|
I |
64 |
18 |
10744 |
◊ |
G |
x,y,z |
1_555 |
78 |
17 |
10230 |
626.8 |
-7.5 |
0.169 |
1 |
1 |
0 |
0.075 |
Average: |
639.6 |
-8.4 |
0.188 |
1 |
1 |
0 |
0.075 |
3 |
14 |
|
F |
55 |
19 |
10457 |
◊ |
D |
-y+1,x-y+1,z |
2_665 |
53 |
17 |
10436 |
571.4 |
-3.3 |
0.519 |
0 |
2 |
0 |
0.000 |
4 |
15 |
|
H |
60 |
15 |
10266 |
◊ |
A |
-y+1,x-y+1,z-1 |
2_664 |
51 |
19 |
10236 |
520.2 |
-5.0 |
0.417 |
0 |
0 |
0 |
0.000 |
5 |
16 |
|
F |
45 |
15 |
10457 |
◊ |
E |
-y+1,x-y+1,z |
2_665 |
60 |
18 |
10481 |
501.0 |
-6.6 |
0.236 |
1 |
0 |
0 |
0.000 |
6 |
17 |
|
E |
23 |
8 |
10481 |
◊ |
C |
y,x,-z+1 |
4_556 |
25 |
10 |
10270 |
217.7 |
2.5 |
0.824 |
3 |
4 |
0 |
0.000 |
7 |
18 |
|
H |
17 |
7 |
10266 |
◊ |
G |
x,y,z |
1_555 |
18 |
7 |
10230 |
139.9 |
-1.2 |
0.474 |
0 |
0 |
0 |
0.005 |
19 |
|
F |
13 |
5 |
10457 |
◊ |
E |
x,y,z |
1_555 |
12 |
5 |
10481 |
110.7 |
-1.4 |
0.387 |
0 |
0 |
0 |
0.005 |
20 |
|
D |
14 |
5 |
10436 |
◊ |
C |
x,y,z |
1_555 |
13 |
5 |
10270 |
110.5 |
-1.3 |
0.404 |
0 |
0 |
0 |
0.005 |
21 |
|
B |
12 |
5 |
10164 |
◊ |
A |
y,x,-z+2 |
4_557 |
13 |
5 |
10236 |
104.5 |
-1.6 |
0.357 |
0 |
0 |
0 |
0.005 |
Average: |
116.4 |
-1.4 |
0.406 |
0 |
0 |
0 |
0.005 |
8 |
22 |
|
[SO4]E:305 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
18 |
11 |
10481 |
115.9 |
-18.7 |
0.591 |
0 |
0 |
0 |
0.066 |
9 |
23 |
|
[SO4]D:305 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
16 |
6 |
10436 |
102.3 |
-15.0 |
0.801 |
2 |
0 |
0 |
0.056 |
10 |
24 |
|
C |
12 |
5 |
10270 |
◊ |
C |
y,x,-z+1 |
4_556 |
12 |
5 |
10270 |
100.9 |
-0.7 |
0.553 |
0 |
0 |
0 |
0.000 |
11 |
25 |
|
[SO4]A:303 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
10236 |
96.6 |
-12.9 |
0.961 |
3 |
0 |
0 |
0.143 |
12 |
26 |
|
[SO4]E:303 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
15 |
6 |
10481 |
96.3 |
-14.2 |
0.922 |
3 |
0 |
0 |
0.055 |
13 |
27 |
|
[SO4]B:304 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
17 |
6 |
10164 |
95.4 |
-13.7 |
0.929 |
3 |
0 |
0 |
0.068 |
14 |
28 |
|
[SO4]D:304 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
10436 |
93.9 |
-13.4 |
0.919 |
3 |
0 |
0 |
0.052 |
15 |
29 |
|
[SO4]F:304 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
15 |
6 |
10457 |
93.5 |
-12.5 |
0.960 |
2 |
0 |
0 |
0.078 |
16 |
30 |
|
[SO4]C:302 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
10270 |
92.5 |
-13.2 |
0.942 |
2 |
0 |
0 |
0.063 |
17 |
31 |
|
[SO4]C:305 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
10270 |
91.3 |
-12.1 |
0.851 |
1 |
0 |
0 |
0.056 |
18 |
32 |
|
[SO4]E:306 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
8 |
4 |
10481 |
88.6 |
-11.5 |
0.877 |
3 |
0 |
0 |
0.046 |
19 |
33 |
|
[SO4]D:308 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
10436 |
87.3 |
-11.5 |
0.874 |
1 |
0 |
0 |
0.042 |
20 |
34 |
|
[SO4]E:302 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
15 |
5 |
10481 |
85.9 |
-11.9 |
0.787 |
5 |
0 |
0 |
0.050 |
21 |
35 |
|
[SO4]A:302 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
10236 |
84.2 |
-12.1 |
0.801 |
2 |
0 |
0 |
0.130 |
22 |
36 |
|
[SO4]C:303 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
10270 |
83.8 |
-11.9 |
0.703 |
1 |
0 |
0 |
0.055 |
23 |
37 |
|
[SO4]B:303 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
10164 |
83.8 |
-12.4 |
0.669 |
1 |
0 |
0 |
0.058 |
24 |
38 |
|
[SO4]D:303 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
5 |
10436 |
83.4 |
-11.6 |
0.795 |
3 |
0 |
0 |
0.046 |
25 |
39 |
|
[SO4]G:302 |
5 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
11 |
4 |
10230 |
82.6 |
-11.4 |
0.841 |
1 |
0 |
0 |
0.069 |
26 |
40 |
|
[SO4]F:303 |
5 |
1 |
183 |
f |
F |
x,y,z |
1_555 |
13 |
5 |
10457 |
82.3 |
-12.0 |
0.708 |
1 |
0 |
0 |
0.073 |
27 |
41 |
|
[SO4]D:307 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
10436 |
81.5 |
-11.8 |
0.836 |
2 |
0 |
0 |
0.045 |
28 |
42 |
|
[SO4]E:304 |
5 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
10 |
4 |
10230 |
81.1 |
-11.1 |
0.707 |
1 |
0 |
0 |
0.067 |
29 |
43 |
|
[SO4]C:306 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
10270 |
80.7 |
-11.0 |
0.875 |
2 |
0 |
0 |
0.053 |
30 |
44 |
|
[SO4]F:305 |
5 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
11 |
3 |
10266 |
75.5 |
-10.4 |
0.804 |
0 |
0 |
0 |
0.011 |
31 |
45 |
|
[SO4]F:305 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
9 |
3 |
10457 |
75.2 |
-11.4 |
0.528 |
1 |
0 |
0 |
0.069 |
32 |
46 |
|
[SO4]D:301 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
10164 |
74.2 |
-10.3 |
0.708 |
1 |
0 |
0 |
0.104 |
47 |
|
[SO4]B:301 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
10236 |
71.5 |
-9.9 |
0.709 |
1 |
0 |
0 |
0.104 |
Average: |
72.9 |
-10.1 |
0.708 |
1 |
0 |
0 |
0.104 |
33 |
48 |
|
[SO4]C:304 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
11 |
4 |
10481 |
73.4 |
-10.0 |
0.712 |
1 |
0 |
0 |
0.037 |
34 |
49 |
|
[SO4]F:301 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
10436 |
73.1 |
-9.9 |
0.703 |
1 |
0 |
0 |
0.037 |
35 |
50 |
|
[SO4]A:304 |
4 |
1 |
185 |
f |
C |
y,x,-z+2 |
4_557 |
11 |
4 |
10270 |
72.8 |
-10.1 |
0.637 |
0 |
0 |
0 |
0.045 |
36 |
51 |
|
[SO4]A:304 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
10236 |
71.1 |
-9.0 |
0.926 |
1 |
0 |
0 |
0.010 |
37 |
52 |
|
[SO4]D:301 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
10436 |
69.3 |
-8.4 |
0.946 |
2 |
0 |
0 |
0.020 |
53 |
|
[SO4]B:301 |
5 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
10164 |
68.5 |
-8.5 |
0.937 |
2 |
0 |
0 |
0.020 |
Average: |
68.9 |
-8.4 |
0.941 |
2 |
0 |
0 |
0.020 |
38 |
54 |
|
[SO4]C:304 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
10270 |
68.8 |
-8.4 |
0.937 |
2 |
0 |
0 |
0.010 |
39 |
55 |
|
[SO4]F:301 |
4 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
10457 |
68.5 |
-8.3 |
0.950 |
2 |
0 |
0 |
0.010 |
40 |
56 |
|
[SO4]E:304 |
5 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
6 |
2 |
10481 |
66.5 |
-7.9 |
0.933 |
2 |
0 |
0 |
0.009 |
41 |
57 |
|
[SO4]D:306 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
10436 |
58.7 |
-8.1 |
0.721 |
1 |
0 |
0 |
0.030 |
42 |
58 |
|
[ZN]H:500 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
11 |
7 |
10266 |
53.3 |
-40.6 |
0.000 |
0 |
0 |
0 |
0.828 |
59 |
|
[ZN]I:500 |
1 |
1 |
98 |
f |
I |
x,y,z |
1_555 |
13 |
8 |
10744 |
53.0 |
-39.6 |
0.000 |
0 |
0 |
0 |
0.828 |
60 |
|
[ZN]E:301 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
10 |
7 |
10481 |
52.9 |
-40.6 |
0.000 |
0 |
0 |
0 |
0.828 |
61 |
|
[ZN]C:301 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
10270 |
52.7 |
-39.6 |
0.000 |
0 |
0 |
0 |
0.828 |
62 |
|
[ZN]F:302 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
10 |
7 |
10457 |
52.5 |
-40.7 |
0.000 |
0 |
0 |
0 |
0.828 |
63 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
10236 |
52.5 |
-40.7 |
0.000 |
0 |
0 |
0 |
0.828 |
64 |
|
[ZN]D:302 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
10 |
7 |
10436 |
52.4 |
-40.7 |
0.000 |
0 |
0 |
0 |
0.828 |
65 |
|
[ZN]G:301 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
9 |
6 |
10230 |
52.1 |
-39.5 |
0.000 |
0 |
0 |
0 |
0.828 |
66 |
|
[ZN]B:302 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
9 |
6 |
10164 |
52.0 |
-39.7 |
0.000 |
0 |
0 |
0 |
0.828 |
Average: |
52.6 |
-40.2 |
0.000 |
0 |
0 |
0 |
0.828 |
43 |
67 |
|
[SO4]E:306 |
4 |
1 |
185 |
◊ |
C |
y,x,-z+1 |
4_556 |
9 |
4 |
10270 |
49.4 |
-5.5 |
0.844 |
0 |
0 |
0 |
0.000 |
44 |
68 |
|
[SO4]B:303 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
10236 |
48.6 |
-5.4 |
0.831 |
0 |
0 |
0 |
0.006 |
45 |
69 |
|
[SO4]F:303 |
5 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
10436 |
45.6 |
-4.9 |
0.814 |
0 |
0 |
0 |
0.005 |
46 |
70 |
|
[SO4]A:302 |
5 |
1 |
184 |
◊ |
C |
y,x,-z+2 |
4_557 |
5 |
2 |
10270 |
42.9 |
-4.8 |
0.830 |
0 |
0 |
0 |
0.005 |
47 |
71 |
|
[SO4]D:303 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
10164 |
42.4 |
-5.2 |
0.832 |
1 |
0 |
0 |
0.006 |
48 |
72 |
|
I |
8 |
4 |
10744 |
◊ |
A |
-y+1,x-y+1,z-1 |
2_664 |
4 |
2 |
10236 |
41.2 |
0.3 |
0.757 |
0 |
0 |
0 |
0.000 |
49 |
73 |
|
[SO4]C:303 |
4 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
4 |
2 |
10481 |
41.0 |
-5.1 |
0.792 |
0 |
0 |
0 |
0.005 |
50 |
74 |
|
[SO4]C:303 |
4 |
1 |
185 |
f |
[SO4]C:302 |
x,y,z |
1_555 |
4 |
1 |
184 |
40.9 |
-9.2 |
0.998 |
0 |
0 |
0 |
0.041 |
51 |
75 |
|
[SO4]D:304 |
4 |
1 |
185 |
f |
[SO4]D:303 |
x,y,z |
1_555 |
4 |
1 |
185 |
40.7 |
-9.2 |
0.998 |
0 |
0 |
0 |
0.033 |
52 |
76 |
|
[SO4]E:303 |
4 |
1 |
185 |
f |
[SO4]E:302 |
x,y,z |
1_555 |
4 |
1 |
185 |
40.3 |
-9.1 |
0.998 |
0 |
0 |
0 |
0.032 |
53 |
77 |
|
[SO4]A:303 |
4 |
1 |
185 |
f |
[SO4]A:302 |
x,y,z |
1_555 |
4 |
1 |
184 |
39.7 |
-8.9 |
0.998 |
0 |
0 |
0 |
0.090 |
54 |
78 |
|
[SO4]E:302 |
4 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
5 |
2 |
10230 |
39.1 |
-4.9 |
0.826 |
0 |
0 |
0 |
0.005 |
55 |
79 |
|
[SO4]F:304 |
4 |
1 |
185 |
f |
[SO4]F:303 |
x,y,z |
1_555 |
4 |
1 |
183 |
38.1 |
-8.5 |
0.998 |
0 |
0 |
0 |
0.049 |
56 |
80 |
|
[SO4]B:304 |
5 |
1 |
185 |
f |
[SO4]B:303 |
x,y,z |
1_555 |
4 |
1 |
185 |
35.0 |
-7.9 |
0.999 |
0 |
0 |
0 |
0.035 |
57 |
81 |
|
[SO4]E:306 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
10270 |
31.6 |
-3.6 |
0.529 |
1 |
0 |
0 |
0.004 |
58 |
82 |
|
I |
3 |
2 |
10744 |
◊ |
F |
x,y,z |
1_555 |
3 |
2 |
10457 |
27.4 |
0.7 |
0.884 |
0 |
0 |
0 |
0.000 |
83 |
|
E |
2 |
1 |
10481 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
10164 |
21.6 |
0.5 |
0.872 |
0 |
0 |
0 |
0.000 |
84 |
|
C |
1 |
1 |
10270 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
10236 |
21.5 |
0.5 |
0.888 |
0 |
0 |
0 |
0.000 |
85 |
|
G |
1 |
1 |
10230 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
10436 |
18.9 |
0.4 |
0.899 |
0 |
0 |
0 |
0.000 |
Average: |
22.3 |
0.5 |
0.885 |
0 |
0 |
0 |
0.000 |
59 |
86 |
|
[SO4]B:301 |
1 |
1 |
186 |
◊ |
A |
y,x,-z+2 |
4_557 |
2 |
1 |
10236 |
17.0 |
-2.3 |
0.529 |
0 |
0 |
0 |
0.023 |
60 |
87 |
|
[SO4]C:304 |
1 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
10436 |
14.5 |
-1.9 |
0.508 |
0 |
0 |
0 |
0.007 |
61 |
88 |
|
[SO4]D:301 |
1 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
10270 |
14.1 |
-1.9 |
0.484 |
0 |
0 |
0 |
0.009 |
62 |
89 |
|
[SO4]E:304 |
1 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
10457 |
13.6 |
-1.9 |
0.382 |
0 |
0 |
0 |
0.011 |
63 |
90 |
|
[SO4]A:304 |
1 |
1 |
185 |
◊ |
B |
y,x,-z+2 |
4_557 |
1 |
1 |
10164 |
13.2 |
-1.8 |
0.374 |
0 |
0 |
0 |
0.008 |
64 |
91 |
|
[SO4]F:301 |
1 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
10481 |
13.0 |
-1.8 |
0.369 |
0 |
0 |
0 |
0.006 |
65 |
92 |
|
[SO4]C:306 |
1 |
1 |
185 |
f |
[SO4]C:305 |
x,y,z |
1_555 |
3 |
1 |
185 |
4.4 |
-1.0 |
0.996 |
0 |
0 |
0 |
0.005 |
66 |
93 |
|
[SO4]D:305 |
1 |
1 |
186 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
10481 |
0.2 |
-0.0 |
0.824 |
0 |
0 |
0 |
0.000 |
|