| ## |
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 |
196 |
52 |
12002 |
◊ |
B |
x,y,z |
1_555 |
197 |
53 |
12054 |
1852.0 |
-24.1 |
0.094 |
25 |
4 |
0 |
0.178 |
2 |
|
E |
199 |
52 |
11963 |
◊ |
D |
x,y,z |
1_555 |
197 |
52 |
12018 |
1849.5 |
-25.5 |
0.077 |
25 |
4 |
0 |
0.178 |
3 |
|
F |
200 |
52 |
12177 |
◊ |
A |
x,y,z |
1_555 |
200 |
52 |
12112 |
1847.4 |
-24.5 |
0.093 |
25 |
4 |
0 |
0.178 |
| Average: |
1849.6 |
-24.7 |
0.088 |
25 |
4 |
0 |
0.178 |
| 2 |
4 |
|
F |
152 |
41 |
12177 |
◊ |
E |
x,y,z |
1_555 |
148 |
39 |
11963 |
1432.3 |
-12.8 |
0.367 |
27 |
21 |
0 |
0.144 |
5 |
|
B |
147 |
39 |
12054 |
◊ |
A |
x,y,z |
1_555 |
145 |
40 |
12112 |
1430.2 |
-14.0 |
0.295 |
26 |
22 |
0 |
0.144 |
6 |
|
D |
143 |
36 |
12018 |
◊ |
C |
x,y,z |
1_555 |
145 |
38 |
12002 |
1397.3 |
-13.5 |
0.325 |
27 |
21 |
0 |
0.144 |
| Average: |
1419.9 |
-13.4 |
0.329 |
27 |
21 |
0 |
0.144 |
| 3 |
7 |
|
F |
33 |
9 |
12177 |
◊ |
D |
-x+1/2,-y,z-1/2 |
2_554 |
35 |
9 |
12018 |
315.5 |
-3.0 |
0.427 |
1 |
0 |
0 |
0.000 |
8 |
|
E |
33 |
9 |
11963 |
◊ |
C |
-x+1/2,-y,z-1/2 |
2_554 |
31 |
9 |
12002 |
270.1 |
-2.5 |
0.493 |
1 |
0 |
0 |
0.000 |
| Average: |
292.8 |
-2.7 |
0.460 |
1 |
0 |
0 |
0.000 |
| 4 |
9 |
|
B |
21 |
7 |
12054 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
24 |
9 |
12112 |
205.8 |
-0.9 |
0.545 |
2 |
4 |
0 |
0.000 |
| 5 |
10 |
|
D |
19 |
7 |
12018 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
18 |
5 |
12112 |
189.3 |
1.0 |
0.826 |
3 |
2 |
0 |
0.000 |
| 6 |
11 |
|
F |
22 |
9 |
12177 |
◊ |
C |
-x+1/2,-y,z-1/2 |
2_554 |
20 |
9 |
12002 |
173.3 |
-2.3 |
0.387 |
0 |
0 |
0 |
0.000 |
| 7 |
12 |
|
E |
20 |
3 |
11963 |
◊ |
A |
x,y,z |
1_555 |
19 |
4 |
12112 |
170.6 |
-0.8 |
0.602 |
0 |
0 |
0 |
0.003 |
13 |
|
C |
19 |
4 |
12002 |
◊ |
A |
x,y,z |
1_555 |
20 |
3 |
12112 |
168.1 |
-0.6 |
0.620 |
0 |
0 |
0 |
0.003 |
14 |
|
E |
19 |
4 |
11963 |
◊ |
C |
x,y,z |
1_555 |
19 |
3 |
12002 |
167.2 |
-0.4 |
0.670 |
0 |
0 |
0 |
0.003 |
15 |
|
F |
20 |
3 |
12177 |
◊ |
D |
x,y,z |
1_555 |
21 |
5 |
12018 |
158.6 |
-0.2 |
0.668 |
0 |
0 |
0 |
0.003 |
16 |
|
F |
19 |
4 |
12177 |
◊ |
B |
x,y,z |
1_555 |
19 |
3 |
12054 |
155.4 |
-0.4 |
0.628 |
0 |
0 |
0 |
0.003 |
17 |
|
D |
18 |
3 |
12018 |
◊ |
B |
x,y,z |
1_555 |
20 |
4 |
12054 |
148.6 |
-0.2 |
0.665 |
0 |
0 |
0 |
0.003 |
| Average: |
161.4 |
-0.4 |
0.642 |
0 |
0 |
0 |
0.003 |
| 8 |
18 |
|
[MGX]F:307 |
5 |
1 |
217 |
f |
F |
x,y,z |
1_555 |
33 |
15 |
12177 |
138.2 |
1.8 |
0.619 |
2 |
0 |
0 |
0.000 |
19 |
|
[MGX]C:304 |
5 |
1 |
217 |
f |
C |
x,y,z |
1_555 |
34 |
15 |
12002 |
137.1 |
1.8 |
0.700 |
2 |
0 |
0 |
0.000 |
20 |
|
[MGX]B:303 |
5 |
1 |
218 |
f |
B |
x,y,z |
1_555 |
33 |
15 |
12054 |
133.8 |
1.6 |
0.683 |
3 |
0 |
0 |
0.000 |
21 |
|
[MGX]A:302 |
5 |
1 |
218 |
f |
A |
x,y,z |
1_555 |
33 |
15 |
12112 |
133.1 |
1.5 |
0.670 |
2 |
0 |
0 |
0.000 |
| Average: |
135.5 |
1.7 |
0.668 |
2 |
0 |
0 |
0.000 |
| 9 |
22 |
|
F |
15 |
5 |
12177 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
14 |
5 |
12112 |
128.2 |
-0.7 |
0.572 |
2 |
0 |
0 |
0.000 |
| 10 |
23 |
|
[MGX]E:306 |
5 |
1 |
216 |
f |
E |
x,y,z |
1_555 |
34 |
15 |
11963 |
127.5 |
1.5 |
0.673 |
2 |
0 |
0 |
0.000 |
24 |
|
[MGX]D:305 |
5 |
1 |
218 |
f |
D |
x,y,z |
1_555 |
32 |
15 |
12018 |
127.0 |
1.4 |
0.664 |
2 |
0 |
0 |
0.000 |
| Average: |
127.3 |
1.5 |
0.669 |
2 |
0 |
0 |
0.000 |
| 11 |
25 |
|
[SO4]C:412 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
12002 |
102.9 |
-13.2 |
0.942 |
4 |
0 |
0 |
0.074 |
| 12 |
26 |
|
[SO4]B:411 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
12054 |
101.5 |
-13.0 |
0.934 |
4 |
0 |
0 |
0.074 |
| 13 |
27 |
|
[SO4]D:413 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
12018 |
101.4 |
-13.1 |
0.937 |
4 |
0 |
0 |
0.073 |
| 14 |
28 |
|
[SO4]E:414 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
11963 |
101.3 |
-13.1 |
0.938 |
4 |
0 |
0 |
0.076 |
29 |
|
[SO4]A:410 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
12112 |
99.9 |
-12.8 |
0.938 |
4 |
0 |
0 |
0.076 |
| Average: |
100.6 |
-12.9 |
0.938 |
4 |
0 |
0 |
0.076 |
| 15 |
30 |
|
[SO4]F:415 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
10 |
5 |
12177 |
100.3 |
-13.0 |
0.939 |
4 |
0 |
0 |
0.075 |
| 16 |
31 |
|
[SO4]A:404 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
13 |
7 |
12112 |
89.0 |
-13.1 |
0.872 |
3 |
0 |
0 |
0.072 |
| 17 |
32 |
|
[SO4]C:406 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
13 |
7 |
12002 |
88.6 |
-12.6 |
0.888 |
3 |
0 |
0 |
0.068 |
| 18 |
33 |
|
[SO4]D:407 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
13 |
7 |
12018 |
86.1 |
-12.7 |
0.871 |
3 |
0 |
0 |
0.069 |
| 19 |
34 |
|
[SO4]B:405 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
12054 |
85.6 |
-11.8 |
0.881 |
3 |
0 |
0 |
0.066 |
| 20 |
35 |
|
[SO4]F:409 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
13 |
7 |
12177 |
85.3 |
-12.5 |
0.862 |
3 |
0 |
0 |
0.070 |
| 21 |
36 |
|
[SO4]E:408 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
13 |
7 |
11963 |
83.9 |
-12.0 |
0.867 |
2 |
0 |
0 |
0.066 |
| 22 |
37 |
|
[SO4]A:416 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
12112 |
80.5 |
-12.0 |
0.727 |
4 |
0 |
0 |
0.069 |
| 23 |
38 |
|
[SO4]D:401 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
3 |
12018 |
79.4 |
-10.9 |
0.904 |
5 |
0 |
0 |
0.065 |
| 24 |
39 |
|
[SO4]C:418 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
12002 |
79.3 |
-10.7 |
0.915 |
5 |
0 |
0 |
0.064 |
| 25 |
40 |
|
[SO4]B:417 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
12054 |
78.2 |
-11.7 |
0.707 |
3 |
0 |
0 |
0.065 |
| 26 |
41 |
|
[SO4]E:402 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
10 |
3 |
11963 |
76.7 |
-11.4 |
0.718 |
4 |
0 |
0 |
0.067 |
| 27 |
42 |
|
[SO4]F:403 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
10 |
4 |
12177 |
76.4 |
-10.7 |
0.891 |
4 |
0 |
0 |
0.064 |
| 28 |
43 |
|
[MN]F:300 |
1 |
1 |
123 |
f |
F |
x,y,z |
1_555 |
14 |
10 |
12177 |
54.0 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.050 |
44 |
|
[MN]A:300 |
1 |
1 |
123 |
f |
A |
x,y,z |
1_555 |
16 |
10 |
12112 |
53.5 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.050 |
45 |
|
[MN]C:300 |
1 |
1 |
123 |
f |
C |
x,y,z |
1_555 |
16 |
11 |
12002 |
53.4 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.050 |
46 |
|
[MN]B:300 |
1 |
1 |
123 |
f |
B |
x,y,z |
1_555 |
15 |
10 |
12054 |
53.2 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.050 |
47 |
|
[MN]D:300 |
1 |
1 |
123 |
f |
D |
x,y,z |
1_555 |
17 |
11 |
12018 |
52.7 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.050 |
48 |
|
[MN]E:300 |
1 |
1 |
123 |
f |
E |
x,y,z |
1_555 |
15 |
10 |
11963 |
51.8 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.050 |
| Average: |
53.1 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.050 |
| 29 |
49 |
|
F |
9 |
4 |
12177 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
6 |
2 |
12054 |
52.2 |
-0.3 |
0.591 |
0 |
0 |
0 |
0.000 |
| 30 |
50 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
12112 |
38.3 |
-28.3 |
0.000 |
0 |
0 |
0 |
0.285 |
51 |
|
[ZN]B:301 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
12054 |
38.2 |
-28.5 |
0.000 |
0 |
0 |
0 |
0.285 |
52 |
|
[ZN]C:301 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
6 |
12002 |
38.0 |
-29.1 |
0.000 |
0 |
0 |
0 |
0.285 |
53 |
|
[ZN]F:301 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
7 |
4 |
12177 |
37.9 |
-28.1 |
0.000 |
0 |
0 |
0 |
0.285 |
54 |
|
[ZN]D:301 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
9 |
6 |
12018 |
37.3 |
-28.5 |
0.000 |
0 |
0 |
0 |
0.285 |
55 |
|
[ZN]E:301 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
7 |
4 |
11963 |
36.6 |
-27.5 |
0.000 |
0 |
0 |
0 |
0.285 |
| Average: |
37.7 |
-28.3 |
0.000 |
0 |
0 |
0 |
0.285 |
| 31 |
56 |
|
[MGX]E:306 |
2 |
1 |
216 |
f |
[MN]E:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
19.3 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.005 |
57 |
|
[MGX]D:305 |
2 |
1 |
218 |
f |
[MN]D:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
18.7 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.005 |
58 |
|
[MGX]C:304 |
2 |
1 |
217 |
f |
[MN]C:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
17.3 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.005 |
59 |
|
[MGX]A:302 |
2 |
1 |
218 |
f |
[MN]A:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
17.0 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.005 |
60 |
|
[MGX]B:303 |
1 |
1 |
218 |
f |
[MN]B:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
16.6 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.005 |
61 |
|
[MGX]F:307 |
2 |
1 |
217 |
f |
[MN]F:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
16.2 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.005 |
| Average: |
17.5 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.005 |
| 32 |
62 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
[MN]A:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
17.3 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.040 |
| 33 |
63 |
|
[ZN]F:301 |
1 |
1 |
98 |
f |
[MN]F:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
17.2 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.040 |
| 34 |
64 |
|
[ZN]C:301 |
1 |
1 |
98 |
f |
[MN]C:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
17.2 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.039 |
| 35 |
65 |
|
[ZN]B:301 |
1 |
1 |
98 |
f |
[MN]B:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
17.0 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.039 |
| 36 |
66 |
|
[ZN]D:301 |
1 |
1 |
98 |
f |
[MN]D:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
17.0 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.038 |
| 37 |
67 |
|
[ZN]E:301 |
1 |
1 |
98 |
f |
[MN]E:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
16.8 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.039 |
| 38 |
68 |
|
[SO4]B:405 |
3 |
1 |
185 |
◊ |
[SO4]A:416 |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
186 |
12.9 |
-2.9 |
0.976 |
0 |
0 |
0 |
0.000 |
| 39 |
69 |
|
[MGX]D:305 |
2 |
1 |
218 |
f |
[ZN]D:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
12.0 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.041 |
70 |
|
[MGX]E:306 |
2 |
1 |
216 |
f |
[ZN]E:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
11.8 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.041 |
71 |
|
[MGX]F:307 |
2 |
1 |
217 |
f |
[ZN]F:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.1 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.041 |
72 |
|
[MGX]A:302 |
2 |
1 |
218 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.5 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.041 |
73 |
|
[MGX]C:304 |
2 |
1 |
217 |
f |
[ZN]C:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.5 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.041 |
74 |
|
[MGX]B:303 |
2 |
1 |
218 |
f |
[ZN]B:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.2 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.041 |
| Average: |
10.3 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.041 |
| 40 |
75 |
|
[SO4]F:409 |
1 |
1 |
185 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
12054 |
10.2 |
-1.1 |
0.791 |
0 |
0 |
0 |
0.000 |
|