## |
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 |
87 |
21 |
11982 |
◊ |
C |
x,y,z |
1_555 |
85 |
21 |
12254 |
812.2 |
-13.3 |
0.139 |
4 |
0 |
0 |
0.155 |
2 |
2 |
|
F |
86 |
24 |
12276 |
◊ |
A |
x,y,z |
1_555 |
85 |
24 |
12509 |
810.6 |
-12.8 |
0.082 |
4 |
0 |
0 |
0.077 |
3 |
3 |
|
D |
85 |
21 |
12161 |
◊ |
B |
x,y,z |
1_555 |
87 |
21 |
12111 |
805.9 |
-13.2 |
0.087 |
4 |
0 |
0 |
0.124 |
4 |
4 |
|
B |
80 |
25 |
12111 |
◊ |
B |
-y,-x,-z+1/4 |
8_555 |
79 |
25 |
12111 |
754.7 |
-4.2 |
0.579 |
10 |
4 |
0 |
0.010 |
5 |
5 |
|
F |
56 |
16 |
12276 |
◊ |
D |
x,y,z |
1_555 |
66 |
22 |
12161 |
559.8 |
-3.9 |
0.402 |
4 |
6 |
0 |
0.025 |
6 |
|
C |
53 |
14 |
12254 |
◊ |
B |
x,y,z |
1_555 |
59 |
21 |
12111 |
503.1 |
-2.3 |
0.477 |
3 |
6 |
0 |
0.025 |
Average: |
531.5 |
-3.1 |
0.439 |
4 |
6 |
0 |
0.025 |
6 |
7 |
|
E |
45 |
17 |
11982 |
◊ |
D |
x,y,z |
1_555 |
52 |
14 |
12161 |
436.0 |
-3.6 |
0.632 |
5 |
4 |
0 |
0.014 |
7 |
8 |
|
B |
47 |
13 |
12111 |
◊ |
A |
x,y,z |
1_555 |
38 |
15 |
12509 |
353.1 |
-2.3 |
0.583 |
3 |
4 |
0 |
0.013 |
9 |
|
F |
40 |
14 |
12276 |
◊ |
E |
x,y,z |
1_555 |
36 |
10 |
11982 |
324.7 |
0.0 |
0.858 |
3 |
4 |
0 |
0.013 |
Average: |
338.9 |
-1.1 |
0.721 |
3 |
4 |
0 |
0.013 |
8 |
10 |
|
C |
41 |
14 |
12254 |
◊ |
A |
x,y,z |
1_555 |
39 |
12 |
12509 |
322.4 |
-2.1 |
0.528 |
2 |
4 |
0 |
0.008 |
9 |
11 |
|
B |
36 |
10 |
12111 |
◊ |
A |
-x+1,y,-z |
5_655 |
35 |
10 |
12509 |
310.3 |
0.7 |
0.587 |
2 |
2 |
0 |
0.000 |
10 |
12 |
|
D |
34 |
11 |
12161 |
◊ |
A |
-y,x,z+1/4 |
3_555 |
27 |
10 |
12509 |
291.0 |
-1.5 |
0.577 |
3 |
2 |
0 |
0.000 |
11 |
13 |
|
C |
32 |
14 |
12254 |
◊ |
C |
-x,y,-z |
5_555 |
32 |
14 |
12254 |
281.0 |
3.2 |
0.905 |
8 |
0 |
0 |
0.000 |
12 |
14 |
|
F |
29 |
8 |
12276 |
◊ |
C |
x,y,z |
1_555 |
28 |
6 |
12254 |
264.2 |
-2.6 |
0.341 |
0 |
4 |
0 |
0.007 |
13 |
15 |
|
C |
29 |
12 |
12254 |
◊ |
F |
x,y-1,z |
1_545 |
37 |
12 |
12276 |
263.2 |
1.6 |
0.826 |
2 |
0 |
0 |
0.000 |
14 |
16 |
|
E |
28 |
7 |
11982 |
◊ |
B |
x,y,z |
1_555 |
27 |
7 |
12111 |
261.3 |
-4.0 |
0.333 |
0 |
3 |
0 |
0.010 |
15 |
17 |
|
D |
25 |
5 |
12161 |
◊ |
A |
x,y,z |
1_555 |
28 |
7 |
12509 |
241.9 |
-3.2 |
0.299 |
0 |
3 |
0 |
0.008 |
16 |
18 |
|
C |
26 |
9 |
12254 |
◊ |
A |
-x,y,-z |
5_555 |
24 |
6 |
12509 |
237.2 |
-1.7 |
0.380 |
0 |
0 |
0 |
0.000 |
17 |
19 |
|
B |
36 |
12 |
12111 |
◊ |
F |
x,y-1,z |
1_545 |
22 |
8 |
12276 |
217.3 |
-1.6 |
0.360 |
2 |
0 |
0 |
0.000 |
18 |
20 |
|
D |
20 |
6 |
12161 |
◊ |
C |
-y,-x,-z+1/4 |
8_555 |
17 |
5 |
12254 |
157.1 |
-2.0 |
0.321 |
1 |
0 |
0 |
0.005 |
19 |
21 |
|
B |
15 |
7 |
12111 |
◊ |
B |
-x+1,y,-z |
5_655 |
15 |
7 |
12111 |
143.7 |
1.2 |
0.833 |
2 |
4 |
0 |
0.000 |
20 |
22 |
|
[SO4]A:307 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
17 |
8 |
12509 |
114.9 |
-20.1 |
0.654 |
3 |
0 |
0 |
0.113 |
21 |
23 |
|
[PO4]D:301 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
13 |
6 |
12161 |
110.0 |
-7.6 |
0.710 |
7 |
0 |
0 |
0.089 |
22 |
24 |
|
[PO4]C:301 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
12254 |
106.6 |
-7.3 |
0.707 |
6 |
0 |
0 |
0.103 |
23 |
25 |
|
[PO4]F:301 |
5 |
1 |
188 |
f |
F |
x,y,z |
1_555 |
13 |
5 |
12276 |
103.0 |
-7.6 |
0.649 |
10 |
0 |
0 |
0.064 |
24 |
26 |
|
[SO4]F:304 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
16 |
7 |
12276 |
103.0 |
-16.0 |
0.693 |
5 |
0 |
0 |
0.097 |
25 |
27 |
|
[PO4]B:301 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
12111 |
102.6 |
-7.1 |
0.709 |
8 |
0 |
0 |
0.089 |
26 |
28 |
|
[SO4]D:305 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
7 |
12161 |
101.9 |
-15.4 |
0.735 |
4 |
0 |
0 |
0.143 |
27 |
29 |
|
[SO4]E:303 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
17 |
8 |
11982 |
99.7 |
-15.0 |
0.868 |
3 |
0 |
0 |
0.168 |
28 |
30 |
|
F |
11 |
3 |
12276 |
◊ |
E |
-x,y,-z |
5_555 |
11 |
3 |
11982 |
99.3 |
-0.4 |
0.667 |
0 |
0 |
0 |
0.000 |
29 |
31 |
|
C |
11 |
5 |
12254 |
◊ |
E |
x,y-1,z |
1_545 |
11 |
5 |
11982 |
96.8 |
-0.1 |
0.580 |
1 |
0 |
0 |
0.000 |
30 |
32 |
|
A |
13 |
5 |
12509 |
◊ |
F |
x,y-1,z |
1_545 |
10 |
4 |
12276 |
95.3 |
1.2 |
0.808 |
3 |
1 |
0 |
0.000 |
31 |
33 |
|
[SO4]C:304 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
14 |
6 |
12254 |
94.7 |
-14.7 |
0.736 |
5 |
0 |
0 |
0.174 |
32 |
34 |
|
[SO4]B:303 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
12111 |
93.8 |
-14.7 |
0.762 |
4 |
0 |
0 |
0.137 |
33 |
35 |
|
[SO4]A:304 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
7 |
12509 |
93.8 |
-14.5 |
0.739 |
4 |
0 |
0 |
0.086 |
34 |
36 |
|
[PO4]A:301 |
5 |
1 |
189 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
12509 |
93.3 |
-5.9 |
0.835 |
6 |
0 |
0 |
0.045 |
35 |
37 |
|
[PO4]E:301 |
5 |
1 |
188 |
f |
E |
x,y,z |
1_555 |
10 |
5 |
11982 |
90.9 |
-6.2 |
0.875 |
4 |
0 |
0 |
0.082 |
36 |
38 |
|
[SO4]F:306 |
5 |
1 |
183 |
f |
F |
x,y,z |
1_555 |
12 |
5 |
12276 |
82.2 |
-12.0 |
0.564 |
1 |
0 |
0 |
0.066 |
37 |
39 |
|
[SO4]D:306 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
11 |
4 |
12161 |
81.8 |
-12.4 |
0.759 |
3 |
0 |
0 |
0.114 |
38 |
40 |
|
[SO4]C:305 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
12254 |
81.4 |
-11.7 |
0.903 |
2 |
0 |
0 |
0.130 |
39 |
41 |
|
[SO4]A:305 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
13 |
4 |
12509 |
78.4 |
-10.9 |
0.828 |
2 |
0 |
0 |
0.062 |
40 |
42 |
|
[SO4]F:305 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
11 |
4 |
12276 |
77.3 |
-11.6 |
0.695 |
2 |
0 |
0 |
0.066 |
41 |
43 |
|
[SO4]A:306 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
12509 |
70.0 |
-8.3 |
0.906 |
2 |
0 |
0 |
0.049 |
42 |
44 |
|
[SO4]B:304 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
12111 |
60.0 |
-7.0 |
0.948 |
1 |
0 |
0 |
0.062 |
43 |
45 |
|
E |
7 |
4 |
11982 |
◊ |
E |
-y,-x,-z+1/4 |
8_555 |
7 |
4 |
11982 |
58.4 |
-1.5 |
0.351 |
0 |
0 |
0 |
0.002 |
44 |
46 |
|
[NI]D:304 |
1 |
1 |
115 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
12161 |
55.7 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.065 |
47 |
|
[NI]C:302 |
1 |
1 |
115 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
12254 |
50.6 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.065 |
48 |
|
[NI]F:302 |
1 |
1 |
115 |
cf |
F |
x,y,z |
1_555 |
6 |
4 |
12276 |
47.0 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.065 |
49 |
|
[NI]A:302 |
1 |
1 |
115 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
12509 |
42.2 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.065 |
Average: |
48.9 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.065 |
45 |
50 |
|
[NI]F:303 |
1 |
1 |
115 |
f |
F |
x,y,z |
1_555 |
6 |
3 |
12276 |
46.8 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.089 |
51 |
|
[NI]B:302 |
1 |
1 |
115 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
12111 |
44.5 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.089 |
52 |
|
[NI]C:303 |
1 |
1 |
115 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
12254 |
43.2 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.089 |
53 |
|
[NI]E:302 |
1 |
1 |
115 |
f |
E |
x,y,z |
1_555 |
5 |
2 |
11982 |
42.9 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.089 |
Average: |
44.3 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.089 |
46 |
54 |
|
[NI]D:303 |
1 |
1 |
115 |
cf |
D |
x,y,z |
1_555 |
7 |
3 |
12161 |
44.7 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.048 |
47 |
55 |
|
[SO4]B:304 |
4 |
1 |
184 |
f |
[NI]B:302 |
x,y,z |
1_555 |
1 |
1 |
115 |
44.7 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.089 |
56 |
|
[SO4]F:306 |
4 |
1 |
183 |
f |
[NI]F:302 |
x,y,z |
1_555 |
1 |
1 |
115 |
42.0 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.089 |
57 |
|
[SO4]A:306 |
4 |
1 |
186 |
cf |
[NI]A:302 |
x,y,z |
1_555 |
1 |
1 |
115 |
39.6 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.089 |
Average: |
42.1 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.089 |
48 |
58 |
|
[SO4]A:306 |
4 |
1 |
186 |
◊ |
B |
-x+1,y,-z |
5_655 |
5 |
2 |
12111 |
44.4 |
-6.0 |
0.447 |
0 |
0 |
0 |
0.000 |
49 |
59 |
|
[SO4]F:305 |
4 |
1 |
185 |
◊ |
E |
-x,y,-z |
5_555 |
4 |
2 |
11982 |
40.0 |
-3.8 |
0.936 |
1 |
0 |
0 |
0.000 |
50 |
60 |
|
B |
3 |
2 |
12111 |
◊ |
D |
x,y-1,z |
1_545 |
6 |
2 |
12161 |
33.1 |
-0.3 |
0.493 |
0 |
0 |
0 |
0.000 |
51 |
61 |
|
[NI]D:302 |
1 |
1 |
115 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
12161 |
32.5 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.023 |
62 |
|
[NI]A:303 |
1 |
1 |
115 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
12111 |
32.1 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.023 |
63 |
|
[NI]D:302 |
1 |
1 |
115 |
◊ |
E |
x,y,z |
1_555 |
4 |
2 |
11982 |
31.8 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.023 |
Average: |
32.1 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.023 |
52 |
64 |
|
[NI]A:303 |
1 |
1 |
115 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
12254 |
31.9 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.022 |
65 |
|
[NI]A:303 |
1 |
1 |
115 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
12509 |
31.8 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.022 |
66 |
|
[NI]D:302 |
1 |
1 |
115 |
◊ |
F |
x,y,z |
1_555 |
4 |
2 |
12276 |
31.7 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.022 |
Average: |
31.8 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.022 |
53 |
67 |
|
[SO4]F:306 |
4 |
1 |
183 |
f |
[SO4]F:305 |
x,y,z |
1_555 |
3 |
1 |
185 |
31.2 |
-7.1 |
0.995 |
0 |
0 |
0 |
0.038 |
54 |
68 |
|
[SO4]A:306 |
1 |
1 |
186 |
f |
[SO4]A:305 |
x,y,z |
1_555 |
4 |
1 |
186 |
24.7 |
-5.6 |
0.894 |
0 |
0 |
0 |
0.030 |
55 |
69 |
|
[NI]D:303 |
1 |
1 |
115 |
◊ |
C |
-y,-x,-z+1/4 |
8_555 |
9 |
2 |
12254 |
19.4 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.005 |
56 |
70 |
|
[SO4]A:305 |
4 |
1 |
186 |
f |
[NI]A:302 |
x,y,z |
1_555 |
1 |
1 |
115 |
17.5 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.019 |
57 |
71 |
|
[NI]C:303 |
1 |
1 |
115 |
◊ |
A |
-x,y,-z |
5_555 |
4 |
2 |
12509 |
17.0 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.000 |
58 |
72 |
|
[SO4]C:305 |
3 |
1 |
184 |
f |
[NI]C:302 |
x,y,z |
1_555 |
1 |
1 |
115 |
16.4 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.034 |
59 |
73 |
|
[SO4]F:305 |
1 |
1 |
185 |
f |
[NI]F:302 |
x,y,z |
1_555 |
1 |
1 |
115 |
12.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.015 |
60 |
74 |
|
[SO4]D:306 |
4 |
1 |
184 |
f |
[NI]D:304 |
x,y,z |
1_555 |
1 |
1 |
115 |
12.4 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.021 |
61 |
75 |
|
[NI]A:302 |
1 |
1 |
115 |
◊ |
B |
-x+1,y,-z |
5_655 |
4 |
2 |
12111 |
7.2 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.000 |
62 |
76 |
|
[SO4]F:306 |
1 |
1 |
183 |
◊ |
E |
-x,y,-z |
5_555 |
1 |
1 |
11982 |
2.5 |
-0.3 |
0.887 |
0 |
0 |
0 |
0.000 |
|