| ## |
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 |
|
F |
68 |
18 |
7847 |
◊ |
A |
x,y,z |
1_555 |
72 |
20 |
7812 |
682.4 |
-12.0 |
0.054 |
4 |
0 |
0 |
0.090 |
| 2 |
2 |
|
A |
32 |
12 |
7812 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
33 |
9 |
7847 |
273.3 |
-2.7 |
0.390 |
2 |
0 |
0 |
0.000 |
| 3 |
3 |
|
F |
23 |
9 |
7847 |
x |
F |
x-1,y,z |
1_455 |
33 |
11 |
7847 |
246.2 |
1.7 |
0.786 |
2 |
0 |
0 |
0.000 |
4 |
|
A |
30 |
11 |
7812 |
x |
A |
x-1,y,z |
1_455 |
18 |
5 |
7812 |
225.2 |
1.4 |
0.771 |
3 |
0 |
0 |
0.000 |
| Average: |
235.7 |
1.5 |
0.779 |
3 |
0 |
0 |
0.000 |
| 4 |
5 |
|
A |
28 |
9 |
7812 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
17 |
6 |
7847 |
207.5 |
-0.1 |
0.643 |
6 |
3 |
0 |
0.000 |
| 5 |
6 |
|
A |
16 |
6 |
7812 |
◊ |
F |
-x,y-1/2,-z+1 |
2_546 |
24 |
6 |
7847 |
201.8 |
-0.3 |
0.604 |
4 |
4 |
0 |
0.000 |
| 6 |
7 |
|
A |
14 |
6 |
7812 |
◊ |
F |
x,y-1,z |
1_545 |
20 |
6 |
7847 |
134.5 |
-0.7 |
0.538 |
0 |
0 |
0 |
0.000 |
| 7 |
8 |
|
[SO4]A:1158 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
17 |
9 |
7812 |
105.5 |
-16.3 |
0.508 |
4 |
0 |
0 |
0.236 |
9 |
|
[SO4]F:1158 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
17 |
9 |
7847 |
103.4 |
-16.2 |
0.520 |
4 |
0 |
0 |
0.236 |
| Average: |
104.4 |
-16.2 |
0.514 |
4 |
0 |
0 |
0.236 |
| 8 |
10 |
|
A |
14 |
4 |
7812 |
◊ |
[SCN]F:1159 |
-x+1,y-1/2,-z+1 |
2_646 |
3 |
1 |
183 |
90.8 |
-2.0 |
0.534 |
0 |
0 |
0 |
0.019 |
11 |
|
[SCN]A:1161 |
3 |
1 |
183 |
◊ |
F |
-x,y-1/2,-z+1 |
2_546 |
14 |
4 |
7847 |
89.9 |
-1.9 |
0.577 |
0 |
0 |
0 |
0.019 |
| Average: |
90.4 |
-2.0 |
0.555 |
0 |
0 |
0 |
0.019 |
| 9 |
12 |
|
A |
18 |
8 |
7812 |
◊ |
[SCN]F:1160 |
-x+1,y-1/2,-z+1 |
2_646 |
3 |
1 |
182 |
74.3 |
-2.2 |
0.489 |
0 |
0 |
0 |
0.021 |
| 10 |
13 |
|
[SCN]A:1160 |
3 |
1 |
185 |
◊ |
F |
-x,y-1/2,-z+1 |
2_546 |
17 |
7 |
7847 |
69.9 |
-2.2 |
0.487 |
0 |
0 |
0 |
0.021 |
| 11 |
14 |
|
F |
9 |
3 |
7847 |
◊ |
A |
x-1,y+1,z |
1_465 |
8 |
2 |
7812 |
69.2 |
-1.0 |
0.387 |
0 |
0 |
0 |
0.000 |
| 12 |
15 |
|
[ACE]A:0 |
3 |
1 |
172 |
cf |
A |
x,y,z |
1_555 |
10 |
6 |
7812 |
66.5 |
-0.1 |
0.789 |
1 |
0 |
0 |
0.008 |
16 |
|
[ACE]F:0 |
3 |
1 |
171 |
cf |
F |
x,y,z |
1_555 |
11 |
6 |
7847 |
65.4 |
-0.1 |
0.797 |
1 |
0 |
0 |
0.008 |
| Average: |
66.0 |
-0.1 |
0.793 |
1 |
0 |
0 |
0.008 |
| 13 |
17 |
|
A |
4 |
1 |
7812 |
◊ |
F |
x-1,y,z |
1_455 |
3 |
1 |
7847 |
36.5 |
0.7 |
0.821 |
1 |
0 |
0 |
0.000 |
| 14 |
18 |
|
[ZN]A:1162 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
9 |
6 |
7812 |
35.7 |
-16.1 |
0.000 |
0 |
0 |
0 |
0.156 |
19 |
|
[ZN]A:1159 |
1 |
1 |
98 |
◊ |
F |
-x,y-1/2,-z+1 |
2_546 |
11 |
6 |
7847 |
32.7 |
-16.2 |
0.000 |
0 |
0 |
0 |
0.156 |
| Average: |
34.2 |
-16.1 |
0.000 |
0 |
0 |
0 |
0.156 |
| 15 |
20 |
|
[ACE]A:0 |
2 |
1 |
172 |
◊ |
F |
-x,y-1/2,-z+1 |
2_546 |
3 |
1 |
7847 |
33.3 |
0.2 |
0.870 |
0 |
0 |
0 |
0.000 |
| 16 |
21 |
|
[ZN]F:1156 |
1 |
1 |
98 |
f |
[CU]F:1155 |
x,y,z |
1_555 |
1 |
1 |
125 |
30.7 |
-15.1 |
0.000 |
0 |
0 |
0 |
0.166 |
| 17 |
22 |
|
[ZN]A:1156 |
1 |
1 |
98 |
f |
[CU]A:1155 |
x,y,z |
1_555 |
1 |
1 |
125 |
30.6 |
-14.8 |
0.000 |
0 |
0 |
0 |
0.163 |
| 18 |
23 |
|
[SO4]F:1158 |
3 |
1 |
186 |
f |
[CU]F:1155 |
x,y,z |
1_555 |
1 |
1 |
125 |
27.6 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.075 |
24 |
|
[SO4]A:1158 |
3 |
1 |
187 |
f |
[CU]A:1155 |
x,y,z |
1_555 |
1 |
1 |
125 |
26.0 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.075 |
| Average: |
26.8 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.075 |
| 19 |
25 |
|
[ZN]A:1156 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
3 |
3 |
7812 |
25.7 |
-20.0 |
0.000 |
0 |
0 |
0 |
0.260 |
26 |
|
[ZN]F:1156 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
4 |
4 |
7847 |
25.6 |
-19.7 |
0.000 |
0 |
0 |
0 |
0.260 |
| Average: |
25.6 |
-19.8 |
0.000 |
0 |
0 |
0 |
0.260 |
| 20 |
27 |
|
[SCN]A:1160 |
2 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
7812 |
24.4 |
0.4 |
0.712 |
0 |
0 |
0 |
0.000 |
| 21 |
28 |
|
[ZN]A:1162 |
1 |
1 |
98 |
cf |
[SCN]F:1159 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
183 |
23.9 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.165 |
29 |
|
[SCN]A:1161 |
1 |
1 |
183 |
cf |
[ZN]A:1159 |
x,y,z |
1_555 |
1 |
1 |
98 |
23.1 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.165 |
30 |
|
[ZN]A:1162 |
1 |
1 |
98 |
cf |
[SCN]F:1160 |
-x+1,y-1/2,-z+1 |
2_646 |
1 |
1 |
182 |
20.4 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.165 |
31 |
|
[SCN]A:1160 |
1 |
1 |
185 |
cf |
[ZN]A:1159 |
x,y,z |
1_555 |
1 |
1 |
98 |
20.3 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.165 |
| Average: |
21.9 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.165 |
| 22 |
32 |
|
[SCN]A:1161 |
2 |
1 |
183 |
f |
[SCN]A:1160 |
x,y,z |
1_555 |
2 |
1 |
185 |
22.6 |
0.5 |
0.667 |
0 |
0 |
0 |
0.000 |
| 23 |
33 |
|
[SO4]F:1158 |
3 |
1 |
186 |
f |
[ZN]F:1156 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.2 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.136 |
34 |
|
[SO4]A:1158 |
3 |
1 |
187 |
f |
[ZN]A:1156 |
x,y,z |
1_555 |
1 |
1 |
98 |
22.2 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.136 |
| Average: |
22.2 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.136 |
| 24 |
35 |
|
[SCN]F:1160 |
2 |
1 |
182 |
f |
[SCN]F:1159 |
x,y,z |
1_555 |
2 |
1 |
183 |
22.2 |
0.5 |
0.667 |
0 |
0 |
0 |
0.000 |
| 25 |
36 |
|
[SCN]F:1159 |
1 |
1 |
183 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
7847 |
21.7 |
0.5 |
0.731 |
0 |
0 |
0 |
0.000 |
| 26 |
37 |
|
[SCN]A:1161 |
2 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
7812 |
21.6 |
0.5 |
0.742 |
0 |
0 |
0 |
0.000 |
| 27 |
38 |
|
[SCN]F:1160 |
2 |
1 |
182 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
7847 |
21.3 |
0.4 |
0.725 |
0 |
0 |
0 |
0.000 |
| 28 |
39 |
|
[ZN]A:1162 |
1 |
1 |
98 |
◊ |
F |
-x+1,y-1/2,-z+1 |
2_646 |
3 |
1 |
7847 |
21.0 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.087 |
40 |
|
[ZN]A:1159 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
7812 |
20.6 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.087 |
| Average: |
20.8 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.087 |
| 29 |
41 |
|
A |
1 |
1 |
7812 |
x |
A |
-x,y-1/2,-z |
2_545 |
2 |
1 |
7812 |
11.0 |
-0.1 |
0.395 |
0 |
0 |
0 |
0.000 |
|