| ## |
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 |
201 |
59 |
13957 |
◊ |
B |
x,y,z |
1_555 |
191 |
48 |
14063 |
1900.8 |
-24.8 |
0.077 |
25 |
6 |
0 |
0.558 |
2 |
|
B |
204 |
59 |
14063 |
◊ |
A |
x,y,z |
1_555 |
192 |
48 |
13983 |
1874.6 |
-24.7 |
0.067 |
23 |
6 |
0 |
0.558 |
3 |
|
C |
187 |
49 |
13957 |
◊ |
A |
x,y,z |
1_555 |
197 |
58 |
13983 |
1847.2 |
-23.5 |
0.069 |
19 |
5 |
0 |
0.558 |
| Average: |
1874.2 |
-24.3 |
0.071 |
22 |
6 |
0 |
0.558 |
| 2 |
4 |
|
B |
104 |
30 |
14063 |
◊ |
B |
-x+2,-x+y+1,-z+1/3 |
6_765 |
106 |
30 |
14063 |
1019.1 |
-8.3 |
0.430 |
22 |
8 |
0 |
0.534 |
5 |
|
C |
100 |
28 |
13957 |
◊ |
A |
-x+2,-x+y+1,-z+1/3 |
6_765 |
101 |
28 |
13983 |
1006.3 |
-9.1 |
0.360 |
22 |
8 |
0 |
0.534 |
| Average: |
1012.7 |
-8.7 |
0.395 |
22 |
8 |
0 |
0.534 |
| 3 |
6 |
|
C |
49 |
13 |
13957 |
◊ |
C |
y+1,x-1,-z |
4_645 |
49 |
13 |
13957 |
456.7 |
-1.3 |
0.734 |
8 |
12 |
0 |
0.067 |
| 4 |
7 |
|
C |
42 |
11 |
13957 |
◊ |
B |
-x+2,-x+y+1,-z+1/3 |
6_765 |
41 |
11 |
14063 |
361.4 |
-3.4 |
0.424 |
6 |
0 |
0 |
0.041 |
8 |
|
A |
42 |
11 |
13983 |
◊ |
A |
-x+2,-x+y+1,-z+1/3 |
6_765 |
42 |
11 |
13983 |
354.9 |
-4.2 |
0.292 |
5 |
0 |
0 |
0.041 |
| Average: |
358.2 |
-3.8 |
0.358 |
6 |
0 |
0 |
0.041 |
| 5 |
9 |
|
A |
37 |
12 |
13983 |
◊ |
B |
y,x-1,-z |
4_545 |
35 |
14 |
14063 |
340.8 |
-1.3 |
0.579 |
2 |
1 |
0 |
0.038 |
| 6 |
10 |
|
B |
23 |
7 |
14063 |
◊ |
C |
y,x-1,-z |
4_545 |
22 |
7 |
13957 |
203.1 |
-1.8 |
0.425 |
3 |
0 |
0 |
0.000 |
| 7 |
11 |
|
A |
18 |
6 |
13983 |
◊ |
A |
y+1,x-1,-z |
4_645 |
18 |
6 |
13983 |
202.0 |
-5.3 |
0.041 |
0 |
0 |
0 |
0.013 |
| 8 |
12 |
|
C |
14 |
5 |
13957 |
◊ |
A |
y+1,x-1,-z |
4_645 |
20 |
5 |
13983 |
177.9 |
-3.8 |
0.135 |
2 |
0 |
0 |
0.024 |
| 9 |
13 |
|
A |
15 |
6 |
13983 |
◊ |
C |
y,x-1,-z |
4_545 |
13 |
3 |
13957 |
147.9 |
-0.5 |
0.555 |
1 |
0 |
0 |
0.000 |
| 10 |
14 |
|
[EDO]B:2 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
20 |
10 |
14063 |
116.2 |
2.7 |
0.433 |
2 |
0 |
0 |
0.000 |
| 11 |
15 |
|
[EDO]C:3 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
19 |
10 |
13957 |
116.1 |
2.7 |
0.438 |
2 |
0 |
0 |
0.000 |
| 12 |
16 |
|
[EDO]A:1 |
4 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
18 |
10 |
13983 |
112.1 |
2.6 |
0.418 |
1 |
0 |
0 |
0.000 |
| 13 |
17 |
|
B |
8 |
3 |
14063 |
x |
B |
y,x-1,-z |
4_545 |
8 |
4 |
14063 |
93.2 |
-1.8 |
0.172 |
0 |
0 |
0 |
0.000 |
| 14 |
18 |
|
[EDO]A:4 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
20 |
7 |
14063 |
91.2 |
2.7 |
0.512 |
1 |
0 |
0 |
0.000 |
19 |
|
[EDO]C:6 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
21 |
8 |
13983 |
90.6 |
2.7 |
0.509 |
1 |
0 |
0 |
0.000 |
| Average: |
90.9 |
2.7 |
0.511 |
1 |
0 |
0 |
0.000 |
| 15 |
20 |
|
[EDO]B:5 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
20 |
8 |
13957 |
90.6 |
2.7 |
0.520 |
1 |
0 |
0 |
0.000 |
| 16 |
21 |
|
[EDO]C:7 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
14 |
5 |
13957 |
82.9 |
1.6 |
0.229 |
0 |
0 |
0 |
0.000 |
| 17 |
22 |
|
[SO4]C:11 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
17 |
6 |
13957 |
80.3 |
-12.5 |
0.704 |
1 |
0 |
0 |
0.259 |
| 18 |
23 |
|
[SO4]A:9 |
5 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
13983 |
77.1 |
-10.0 |
0.937 |
3 |
0 |
0 |
0.184 |
| 19 |
24 |
|
[SO4]A:9 |
5 |
1 |
188 |
◊ |
B |
y,x-1,-z |
4_545 |
12 |
5 |
14063 |
71.4 |
-8.6 |
0.944 |
2 |
0 |
0 |
0.155 |
| 20 |
25 |
|
[SO4]C:13 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
13957 |
70.8 |
-8.6 |
0.941 |
2 |
0 |
0 |
0.189 |
| 21 |
26 |
|
[SO4]B:12 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
14063 |
68.7 |
-8.3 |
0.941 |
2 |
0 |
0 |
0.509 |
| 22 |
27 |
|
[SO4]A:14 |
5 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
13983 |
68.3 |
-8.3 |
0.930 |
2 |
0 |
0 |
0.150 |
| 23 |
28 |
|
[EDO]C:6 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
13957 |
62.1 |
1.5 |
0.893 |
4 |
0 |
0 |
0.005 |
29 |
|
[EDO]A:4 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
13983 |
61.8 |
1.5 |
0.884 |
3 |
0 |
0 |
0.005 |
| Average: |
62.0 |
1.5 |
0.889 |
4 |
0 |
0 |
0.005 |
| 24 |
30 |
|
A |
7 |
4 |
13983 |
f |
[SO4]B:15 |
y,x-1,-z |
4_545 |
4 |
1 |
186 |
61.0 |
-6.8 |
0.898 |
3 |
0 |
0 |
0.133 |
| 25 |
31 |
|
[EDO]B:5 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
14063 |
60.9 |
1.5 |
0.909 |
3 |
0 |
0 |
0.000 |
| 26 |
32 |
|
C |
7 |
3 |
13957 |
f |
[SO4]B:10 |
-y+2,x-y,z+1/3 |
2_755 |
5 |
1 |
188 |
60.4 |
-7.1 |
0.943 |
1 |
0 |
0 |
0.151 |
| 27 |
33 |
|
B |
3 |
2 |
14063 |
◊ |
A |
-x+2,-x+y+1,-z+1/3 |
6_765 |
3 |
2 |
13983 |
60.0 |
-1.1 |
0.165 |
0 |
0 |
0 |
0.007 |
34 |
|
C |
3 |
2 |
13957 |
◊ |
C |
-x+2,-x+y+1,-z+1/3 |
6_765 |
3 |
2 |
13957 |
59.5 |
-1.1 |
0.160 |
0 |
0 |
0 |
0.007 |
| Average: |
59.8 |
-1.1 |
0.163 |
0 |
0 |
0 |
0.007 |
| 28 |
35 |
|
[SO4]A:8 |
4 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
13983 |
57.5 |
-7.6 |
0.739 |
0 |
0 |
0 |
0.124 |
| 29 |
36 |
|
[SO4]A:8 |
4 |
1 |
188 |
◊ |
C |
x,y,z |
1_555 |
11 |
5 |
13957 |
57.0 |
-7.5 |
0.755 |
0 |
0 |
0 |
0.040 |
| 30 |
37 |
|
[SO4]A:8 |
4 |
1 |
188 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
14063 |
56.3 |
-7.5 |
0.733 |
0 |
0 |
0 |
0.040 |
| 31 |
38 |
|
[SO4]B:10 |
4 |
1 |
188 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
14063 |
50.6 |
-5.8 |
0.885 |
1 |
0 |
0 |
0.048 |
| 32 |
39 |
|
[MG]C:18 |
1 |
1 |
98 |
x |
C |
x,y,z |
1_555 |
11 |
5 |
13957 |
45.7 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.195 |
| 33 |
40 |
|
[SO4]B:15 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
14063 |
41.8 |
-4.6 |
0.936 |
2 |
0 |
0 |
0.090 |
| 34 |
41 |
|
[EDO]C:7 |
3 |
1 |
184 |
f |
A |
-x+2,-x+y+1,-z+1/3 |
6_765 |
8 |
3 |
13983 |
34.6 |
0.5 |
0.813 |
1 |
0 |
0 |
0.000 |
| 35 |
42 |
|
[MG]C:20 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
13957 |
32.9 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.068 |
| 36 |
43 |
|
[MG]A:17 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
8 |
5 |
13983 |
32.6 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.082 |
44 |
|
[MG]A:17 |
1 |
1 |
98 |
◊ |
B |
y,x-1,-z |
4_545 |
6 |
3 |
14063 |
29.9 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.082 |
| Average: |
31.2 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.082 |
| 37 |
45 |
|
[EDO]A:1 |
2 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
3 |
2 |
14063 |
32.4 |
0.6 |
0.322 |
0 |
0 |
0 |
0.000 |
| 38 |
46 |
|
[EDO]B:2 |
3 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
3 |
2 |
13957 |
31.3 |
0.4 |
0.469 |
0 |
0 |
0 |
0.000 |
| 39 |
47 |
|
[EDO]C:3 |
2 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
3 |
2 |
13983 |
30.8 |
0.4 |
0.463 |
0 |
0 |
0 |
0.000 |
| 40 |
48 |
|
[MG]A:19 |
1 |
1 |
98 |
◊ |
C |
x,y,z |
1_555 |
5 |
1 |
13957 |
22.0 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.032 |
49 |
|
[MG]A:19 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
5 |
1 |
13983 |
21.4 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.032 |
50 |
|
[MG]A:19 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
14063 |
21.0 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.032 |
| Average: |
21.5 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.032 |
| 41 |
51 |
|
[MG]C:20 |
1 |
1 |
98 |
f |
[SO4]C:11 |
x,y,z |
1_555 |
4 |
1 |
187 |
17.9 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.073 |
| 42 |
52 |
|
[MG]A:17 |
1 |
1 |
98 |
◊ |
[SO4]B:15 |
y,x-1,-z |
4_545 |
3 |
1 |
186 |
17.0 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.072 |
53 |
|
[MG]A:17 |
1 |
1 |
98 |
◊ |
[SO4]A:9 |
x,y,z |
1_555 |
1 |
1 |
188 |
7.5 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.072 |
| Average: |
12.2 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.072 |
| 43 |
54 |
|
C |
3 |
2 |
13957 |
◊ |
B |
-y+2,x-y,z+1/3 |
2_755 |
3 |
2 |
14063 |
13.1 |
0.8 |
0.885 |
0 |
0 |
0 |
0.000 |
| 44 |
55 |
|
[SO4]B:12 |
1 |
1 |
187 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
13957 |
1.5 |
-0.2 |
0.870 |
0 |
0 |
0 |
0.000 |
|