| ## |
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 |
117 |
27 |
9786 |
◊ |
B |
x,y,z |
1_555 |
110 |
36 |
9266 |
1114.7 |
-9.1 |
0.460 |
15 |
4 |
0 |
0.073 |
2 |
|
D |
102 |
26 |
9248 |
◊ |
A |
x,y,z |
1_555 |
105 |
33 |
9150 |
982.4 |
-6.4 |
0.553 |
14 |
4 |
0 |
0.073 |
| Average: |
1048.6 |
-7.7 |
0.507 |
15 |
4 |
0 |
0.073 |
| 2 |
3 |
|
D |
67 |
18 |
9248 |
◊ |
B |
x,y,z |
1_555 |
70 |
18 |
9266 |
608.6 |
-7.7 |
0.275 |
1 |
0 |
0 |
0.037 |
4 |
|
C |
63 |
18 |
9786 |
◊ |
A |
x,y,z |
1_555 |
63 |
18 |
9150 |
584.8 |
-7.6 |
0.246 |
3 |
0 |
0 |
0.037 |
| Average: |
596.7 |
-7.7 |
0.261 |
2 |
0 |
0 |
0.037 |
| 3 |
5 |
|
B |
53 |
13 |
9266 |
◊ |
A |
x,y,z |
1_555 |
53 |
12 |
9150 |
483.1 |
2.6 |
0.921 |
8 |
8 |
0 |
0.005 |
| 4 |
6 |
|
C |
48 |
15 |
9786 |
◊ |
B |
-x,-y-1,z-1/2 |
2_544 |
47 |
19 |
9266 |
457.2 |
-4.2 |
0.432 |
3 |
0 |
0 |
0.000 |
| 5 |
7 |
|
B |
34 |
12 |
9266 |
◊ |
D |
-y,x,z-1/4 |
3_554 |
40 |
14 |
9248 |
418.2 |
-0.4 |
0.725 |
7 |
2 |
0 |
0.000 |
| 6 |
8 |
|
C |
46 |
16 |
9786 |
◊ |
A |
-y,x,z-1/4 |
3_554 |
51 |
15 |
9150 |
402.7 |
-2.1 |
0.632 |
4 |
0 |
0 |
0.000 |
| 7 |
9 |
|
C |
31 |
13 |
9786 |
◊ |
D |
-y-1,x,z-1/4 |
3_454 |
33 |
9 |
9248 |
312.6 |
-1.6 |
0.581 |
2 |
0 |
0 |
0.000 |
| 8 |
10 |
|
C |
29 |
10 |
9786 |
◊ |
D |
-x,-y-1,z-1/2 |
2_544 |
26 |
11 |
9248 |
282.4 |
-2.2 |
0.486 |
2 |
0 |
0 |
0.000 |
| 9 |
11 |
|
A |
31 |
10 |
9150 |
◊ |
D |
-y-1,x,z-1/4 |
3_454 |
31 |
9 |
9248 |
276.0 |
-3.1 |
0.391 |
2 |
2 |
0 |
0.000 |
| 10 |
12 |
|
D |
26 |
7 |
9248 |
x |
D |
-y-1,x,z-1/4 |
3_454 |
23 |
9 |
9248 |
213.4 |
-0.9 |
0.587 |
3 |
2 |
0 |
0.000 |
| 11 |
13 |
|
D |
25 |
6 |
9248 |
◊ |
C |
x,y,z |
1_555 |
25 |
6 |
9786 |
206.0 |
-1.1 |
0.578 |
6 |
0 |
0 |
0.008 |
| 12 |
14 |
|
A |
23 |
9 |
9150 |
x |
A |
-y,x,z-1/4 |
3_554 |
22 |
8 |
9150 |
184.8 |
-1.3 |
0.508 |
1 |
1 |
0 |
0.000 |
| 13 |
15 |
|
[SO4]D:308 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
13 |
7 |
9248 |
96.4 |
-13.0 |
0.901 |
5 |
0 |
0 |
0.084 |
| 14 |
16 |
|
[SO4]C:308 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
14 |
8 |
9786 |
91.8 |
-11.7 |
0.904 |
6 |
0 |
0 |
0.056 |
| 15 |
17 |
|
[SO4]B:307 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
9266 |
84.5 |
-11.3 |
0.810 |
3 |
0 |
0 |
0.049 |
| 16 |
18 |
|
[SO4]D:307 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
9248 |
74.6 |
-9.5 |
0.875 |
2 |
0 |
0 |
0.057 |
| 17 |
19 |
|
[SO4]D:306 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
9248 |
69.3 |
-9.6 |
0.808 |
1 |
0 |
0 |
0.055 |
| 18 |
20 |
|
[SO4]C:307 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
9786 |
68.1 |
-10.2 |
0.763 |
4 |
0 |
0 |
0.046 |
| 19 |
21 |
|
[SO4]B:305 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
9266 |
67.3 |
-10.0 |
0.779 |
3 |
0 |
0 |
0.044 |
| 20 |
22 |
|
[SO4]C:309 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
9786 |
67.1 |
-9.0 |
0.815 |
1 |
0 |
0 |
0.036 |
| 21 |
23 |
|
[CD]D:302 |
1 |
1 |
112 |
f |
D |
x,y,z |
1_555 |
10 |
7 |
9248 |
64.4 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.089 |
24 |
|
[CD]C:302 |
1 |
1 |
112 |
f |
C |
x,y,z |
1_555 |
7 |
5 |
9786 |
57.5 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.089 |
25 |
|
[CD]A:302 |
1 |
1 |
112 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
9150 |
53.0 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.089 |
26 |
|
[CD]B:302 |
1 |
1 |
112 |
f |
B |
x,y,z |
1_555 |
5 |
4 |
9266 |
52.6 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.089 |
| Average: |
56.9 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.089 |
| 22 |
27 |
|
[SO4]C:312 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
7 |
9786 |
63.7 |
-8.6 |
0.750 |
2 |
0 |
0 |
0.000 |
| 23 |
28 |
|
[SO4]C:306 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
9786 |
63.6 |
-8.8 |
0.692 |
1 |
0 |
0 |
0.036 |
| 24 |
29 |
|
[SO4]C:310 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
9786 |
63.2 |
-9.3 |
0.679 |
1 |
0 |
0 |
0.038 |
| 25 |
30 |
|
[SO4]C:311 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
9786 |
59.8 |
-7.7 |
0.853 |
1 |
0 |
0 |
0.031 |
| 26 |
31 |
|
[CD]C:303 |
1 |
1 |
112 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
9786 |
59.5 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.027 |
| 27 |
32 |
|
[SO4]D:307 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
9150 |
57.7 |
-7.0 |
0.837 |
2 |
0 |
0 |
0.044 |
| 28 |
33 |
|
[SO4]B:306 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
8 |
6 |
9266 |
56.3 |
-6.3 |
0.932 |
2 |
0 |
0 |
0.028 |
| 29 |
34 |
|
[ZN]D:301 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
10 |
7 |
9248 |
56.3 |
-37.5 |
0.000 |
0 |
0 |
0 |
0.401 |
35 |
|
[ZN]C:301 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
6 |
5 |
9786 |
50.1 |
-38.5 |
0.000 |
0 |
0 |
0 |
0.401 |
36 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
9150 |
47.0 |
-34.9 |
0.000 |
0 |
0 |
0 |
0.401 |
37 |
|
[ZN]B:301 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
5 |
4 |
9266 |
46.2 |
-34.3 |
0.000 |
0 |
0 |
0 |
0.401 |
| Average: |
49.9 |
-36.3 |
0.000 |
0 |
0 |
0 |
0.401 |
| 30 |
38 |
|
[SO4]B:308 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
9266 |
55.0 |
-7.0 |
0.606 |
2 |
0 |
0 |
0.031 |
| 31 |
39 |
|
B |
9 |
3 |
9266 |
◊ |
D |
-x,-y-1,z-1/2 |
2_544 |
5 |
2 |
9248 |
54.9 |
0.5 |
0.741 |
1 |
0 |
0 |
0.000 |
| 32 |
40 |
|
[CD]A:304 |
1 |
1 |
112 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
9150 |
54.8 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.053 |
41 |
|
[CD]C:304 |
1 |
1 |
112 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
9786 |
40.7 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.053 |
42 |
|
[CD]B:303 |
1 |
1 |
112 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
9266 |
39.6 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.053 |
43 |
|
[CD]D:304 |
1 |
1 |
112 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
9248 |
38.5 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.053 |
| Average: |
43.4 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.053 |
| 33 |
44 |
|
[SO4]C:306 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
9266 |
54.3 |
-6.6 |
0.862 |
2 |
0 |
0 |
0.029 |
| 34 |
45 |
|
C |
7 |
3 |
9786 |
◊ |
A |
-x,-y-1,z-1/2 |
2_544 |
4 |
1 |
9150 |
53.5 |
-0.4 |
0.504 |
0 |
0 |
0 |
0.000 |
| 35 |
46 |
|
[SO4]D:308 |
5 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
9150 |
51.0 |
-6.2 |
0.794 |
0 |
0 |
0 |
0.034 |
| 36 |
47 |
|
[SO4]C:308 |
5 |
1 |
187 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
9266 |
47.1 |
-5.7 |
0.806 |
0 |
0 |
0 |
0.022 |
| 37 |
48 |
|
[CD]B:304 |
1 |
1 |
112 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
9266 |
43.1 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.013 |
| 38 |
49 |
|
C |
7 |
3 |
9786 |
◊ |
[CD]B:303 |
-x,-y-1,z-1/2 |
2_544 |
1 |
1 |
112 |
40.9 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 39 |
50 |
|
[CD]A:303 |
1 |
1 |
112 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
9150 |
38.2 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.013 |
| 40 |
51 |
|
[CD]C:305 |
1 |
1 |
112 |
f |
C |
x,y,z |
1_555 |
4 |
3 |
9786 |
36.0 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.014 |
| 41 |
52 |
|
[CD]D:303 |
1 |
1 |
112 |
f |
D |
x,y,z |
1_555 |
3 |
1 |
9248 |
36.0 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.016 |
| 42 |
53 |
|
C |
4 |
2 |
9786 |
◊ |
[CD]D:305 |
-x,-y-1,z-1/2 |
2_544 |
1 |
1 |
112 |
35.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
| 43 |
54 |
|
D |
5 |
3 |
9248 |
◊ |
[SO4]D:306 |
-y-1,x,z-1/4 |
3_454 |
3 |
1 |
184 |
34.4 |
-4.1 |
0.724 |
1 |
0 |
0 |
0.000 |
| 44 |
55 |
|
[CD]D:304 |
1 |
1 |
112 |
◊ |
D |
-y-1,x,z-1/4 |
3_454 |
8 |
3 |
9248 |
33.5 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 45 |
56 |
|
[SO4]D:306 |
4 |
1 |
184 |
f |
[CD]D:303 |
x,y,z |
1_555 |
1 |
1 |
112 |
33.3 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.035 |
| 46 |
57 |
|
[CD]D:305 |
1 |
1 |
112 |
f |
D |
x,y,z |
1_555 |
5 |
2 |
9248 |
33.0 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.016 |
| 47 |
58 |
|
[SO4]C:311 |
3 |
1 |
185 |
◊ |
D |
-y-1,x,z-1/4 |
3_454 |
5 |
2 |
9248 |
31.1 |
-3.5 |
0.879 |
1 |
0 |
0 |
0.000 |
| 48 |
59 |
|
C |
5 |
2 |
9786 |
◊ |
[CD]A:304 |
-y,x,z-1/4 |
3_554 |
1 |
1 |
112 |
28.8 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.000 |
| 49 |
60 |
|
[CD]D:304 |
1 |
1 |
112 |
◊ |
[SO4]D:306 |
-y-1,x,z-1/4 |
3_454 |
4 |
1 |
184 |
28.1 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.000 |
| 50 |
61 |
|
D |
3 |
1 |
9248 |
◊ |
[CD]D:305 |
-y-1,x,z-1/4 |
3_454 |
1 |
1 |
112 |
27.8 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 51 |
62 |
|
C |
5 |
4 |
9786 |
◊ |
[SO4]B:307 |
-x,-y-1,z-1/2 |
2_544 |
2 |
1 |
186 |
25.8 |
-3.4 |
0.778 |
0 |
0 |
0 |
0.000 |
| 52 |
63 |
|
[SO4]C:312 |
4 |
1 |
185 |
◊ |
B |
-x,-y-1,z-1/2 |
2_544 |
5 |
1 |
9266 |
25.8 |
-3.1 |
0.788 |
0 |
0 |
0 |
0.000 |
| 53 |
64 |
|
[SO4]C:307 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
9266 |
24.7 |
-2.4 |
0.865 |
0 |
0 |
0 |
0.009 |
| 54 |
65 |
|
C |
6 |
1 |
9786 |
◊ |
[CD]A:303 |
-y,x,z-1/4 |
3_554 |
1 |
1 |
112 |
24.6 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 55 |
66 |
|
B |
6 |
3 |
9266 |
◊ |
[CD]D:303 |
-x,-y-1,z-1/2 |
2_544 |
1 |
1 |
112 |
24.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 56 |
67 |
|
[SO4]C:311 |
3 |
1 |
185 |
f |
[SO4]C:309 |
x,y,z |
1_555 |
1 |
1 |
185 |
21.3 |
-5.0 |
0.891 |
0 |
0 |
0 |
0.019 |
| 57 |
68 |
|
C |
3 |
1 |
9786 |
◊ |
D |
-y,x,z-1/4 |
3_554 |
2 |
1 |
9248 |
18.8 |
0.5 |
0.834 |
0 |
0 |
0 |
0.000 |
| 58 |
69 |
|
[SO4]C:309 |
2 |
1 |
185 |
◊ |
D |
-y-1,x,z-1/4 |
3_454 |
3 |
2 |
9248 |
18.3 |
-2.2 |
0.815 |
0 |
0 |
0 |
0.000 |
| 59 |
70 |
|
[CD]B:302 |
1 |
1 |
112 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
9786 |
15.2 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.006 |
71 |
|
[CD]A:302 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
9248 |
13.6 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.006 |
| Average: |
14.4 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.006 |
| 60 |
72 |
|
C |
1 |
1 |
9786 |
◊ |
[SO4]B:308 |
-x,-y-1,z-1/2 |
2_544 |
4 |
1 |
185 |
13.8 |
-1.3 |
0.923 |
0 |
0 |
0 |
0.000 |
| 61 |
73 |
|
[ZN]B:301 |
1 |
1 |
98 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
9786 |
12.0 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.023 |
74 |
|
[ZN]A:301 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
2 |
2 |
9248 |
10.8 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.023 |
| Average: |
11.4 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.023 |
| 62 |
75 |
|
[CD]C:305 |
1 |
1 |
112 |
f |
[CD]C:304 |
x,y,z |
1_555 |
1 |
1 |
112 |
8.1 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.005 |
| 63 |
76 |
|
A |
2 |
2 |
9150 |
◊ |
[CD]D:305 |
-y-1,x,z-1/4 |
3_454 |
1 |
1 |
112 |
7.3 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| 64 |
77 |
|
[CD]D:304 |
1 |
1 |
112 |
◊ |
[CD]D:303 |
-y-1,x,z-1/4 |
3_454 |
1 |
1 |
112 |
6.8 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 65 |
78 |
|
B |
3 |
3 |
9266 |
◊ |
[SO4]D:306 |
-x,-y-1,z-1/2 |
2_544 |
3 |
1 |
184 |
5.6 |
-0.7 |
0.748 |
0 |
0 |
0 |
0.000 |
| 66 |
79 |
|
[SO4]D:307 |
2 |
1 |
185 |
◊ |
[SO4]C:306 |
x,y,z |
1_555 |
2 |
1 |
185 |
5.2 |
-1.3 |
0.960 |
0 |
0 |
0 |
0.003 |
| 67 |
80 |
|
[SO4]B:308 |
2 |
1 |
185 |
f |
[SO4]B:307 |
x,y,z |
1_555 |
1 |
1 |
186 |
4.0 |
-1.0 |
1.000 |
0 |
0 |
0 |
0.004 |
| 68 |
81 |
|
[CD]B:304 |
1 |
1 |
112 |
◊ |
D |
-y,x,z-1/4 |
3_554 |
1 |
1 |
9248 |
3.3 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
|