| ## |
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 |
202 |
52 |
12104 |
◊ |
D |
x,y,z |
1_555 |
202 |
53 |
12165 |
1863.5 |
-23.2 |
0.134 |
26 |
4 |
0 |
0.171 |
2 |
|
C |
201 |
53 |
12374 |
◊ |
B |
x,y,z |
1_555 |
202 |
53 |
12372 |
1860.3 |
-22.6 |
0.124 |
26 |
4 |
0 |
0.171 |
3 |
|
F |
198 |
52 |
12277 |
◊ |
A |
x,y,z |
1_555 |
200 |
52 |
12293 |
1855.2 |
-23.5 |
0.100 |
26 |
4 |
0 |
0.171 |
| Average: |
1859.7 |
-23.1 |
0.120 |
26 |
4 |
0 |
0.171 |
| 2 |
4 |
|
B |
154 |
40 |
12372 |
◊ |
A |
x,y,z |
1_555 |
152 |
41 |
12293 |
1433.7 |
-13.8 |
0.298 |
26 |
22 |
0 |
0.146 |
5 |
|
D |
148 |
39 |
12165 |
◊ |
C |
x,y,z |
1_555 |
151 |
39 |
12374 |
1417.6 |
-14.3 |
0.278 |
27 |
21 |
0 |
0.146 |
6 |
|
F |
149 |
39 |
12277 |
◊ |
E |
x,y,z |
1_555 |
152 |
40 |
12104 |
1411.5 |
-14.1 |
0.302 |
26 |
21 |
0 |
0.146 |
| Average: |
1420.9 |
-14.1 |
0.293 |
26 |
21 |
0 |
0.146 |
| 3 |
7 |
|
F |
37 |
11 |
12277 |
◊ |
D |
-x+1/2,-y,z-1/2 |
2_554 |
36 |
10 |
12165 |
347.8 |
-3.6 |
0.389 |
1 |
0 |
0 |
0.000 |
8 |
|
E |
32 |
10 |
12104 |
◊ |
C |
-x+1/2,-y,z-1/2 |
2_554 |
38 |
10 |
12374 |
312.2 |
-2.1 |
0.554 |
1 |
0 |
0 |
0.000 |
| Average: |
330.0 |
-2.8 |
0.471 |
1 |
0 |
0 |
0.000 |
| 4 |
9 |
|
B |
22 |
8 |
12372 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
26 |
10 |
12293 |
216.9 |
-1.0 |
0.526 |
2 |
4 |
0 |
0.006 |
| 5 |
10 |
|
F |
23 |
9 |
12277 |
◊ |
C |
-x+1/2,-y,z-1/2 |
2_554 |
19 |
8 |
12374 |
202.5 |
-1.7 |
0.482 |
1 |
0 |
0 |
0.000 |
| 6 |
11 |
|
D |
20 |
6 |
12165 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
20 |
5 |
12293 |
193.7 |
0.8 |
0.799 |
3 |
2 |
0 |
0.000 |
| 7 |
12 |
|
E |
19 |
4 |
12104 |
◊ |
C |
x,y,z |
1_555 |
20 |
3 |
12374 |
168.6 |
-0.5 |
0.624 |
0 |
0 |
0 |
0.003 |
13 |
|
E |
20 |
3 |
12104 |
◊ |
A |
x,y,z |
1_555 |
19 |
4 |
12293 |
168.2 |
-0.6 |
0.604 |
0 |
0 |
0 |
0.003 |
14 |
|
C |
19 |
4 |
12374 |
◊ |
A |
x,y,z |
1_555 |
19 |
3 |
12293 |
167.5 |
-0.5 |
0.603 |
0 |
0 |
0 |
0.003 |
15 |
|
F |
21 |
3 |
12277 |
◊ |
D |
x,y,z |
1_555 |
21 |
5 |
12165 |
164.8 |
-0.4 |
0.633 |
0 |
0 |
0 |
0.003 |
16 |
|
D |
20 |
3 |
12165 |
◊ |
B |
x,y,z |
1_555 |
22 |
5 |
12372 |
159.3 |
-0.0 |
0.660 |
0 |
0 |
0 |
0.003 |
17 |
|
F |
19 |
4 |
12277 |
◊ |
B |
x,y,z |
1_555 |
20 |
3 |
12372 |
158.3 |
-0.3 |
0.622 |
0 |
0 |
0 |
0.003 |
| Average: |
164.5 |
-0.4 |
0.624 |
0 |
0 |
0 |
0.003 |
| 8 |
18 |
|
[CRN]C:4401 |
9 |
1 |
274 |
f |
C |
x,y,z |
1_555 |
37 |
17 |
12374 |
150.5 |
2.9 |
0.405 |
6 |
0 |
0 |
0.000 |
| 9 |
19 |
|
[CRN]F:7401 |
9 |
1 |
271 |
f |
F |
x,y,z |
1_555 |
38 |
17 |
12277 |
149.2 |
3.1 |
0.420 |
5 |
0 |
0 |
0.000 |
20 |
|
[CRN]A:401 |
9 |
1 |
273 |
f |
A |
x,y,z |
1_555 |
36 |
16 |
12293 |
148.4 |
2.9 |
0.373 |
5 |
0 |
0 |
0.000 |
21 |
|
[CRN]B:3401 |
9 |
1 |
271 |
f |
B |
x,y,z |
1_555 |
36 |
16 |
12372 |
147.6 |
3.1 |
0.374 |
5 |
0 |
0 |
0.000 |
22 |
|
[CRN]E:6401 |
9 |
1 |
273 |
f |
E |
x,y,z |
1_555 |
34 |
16 |
12104 |
144.4 |
2.9 |
0.389 |
4 |
0 |
0 |
0.000 |
23 |
|
[CRN]D:5401 |
9 |
1 |
274 |
f |
D |
x,y,z |
1_555 |
33 |
15 |
12165 |
144.3 |
4.1 |
0.532 |
4 |
0 |
0 |
0.000 |
| Average: |
146.8 |
3.2 |
0.418 |
5 |
0 |
0 |
0.000 |
| 10 |
24 |
|
F |
17 |
6 |
12277 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
14 |
5 |
12293 |
133.5 |
-0.7 |
0.578 |
3 |
0 |
0 |
0.000 |
| 11 |
25 |
|
[SO4]C:4501 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
12374 |
102.3 |
-13.3 |
0.927 |
4 |
0 |
0 |
0.075 |
| 12 |
26 |
|
[SO4]E:6501 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
12104 |
102.2 |
-13.2 |
0.938 |
4 |
0 |
0 |
0.074 |
27 |
|
[SO4]A:501 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
12293 |
99.4 |
-13.0 |
0.934 |
4 |
0 |
0 |
0.074 |
| Average: |
100.8 |
-13.1 |
0.936 |
4 |
0 |
0 |
0.074 |
| 13 |
28 |
|
[SO4]D:5501 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
12165 |
101.1 |
-13.0 |
0.934 |
4 |
0 |
0 |
0.073 |
| 14 |
29 |
|
[SO4]F:7501 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
11 |
5 |
12277 |
100.9 |
-13.1 |
0.932 |
4 |
0 |
0 |
0.073 |
| 15 |
30 |
|
[SO4]B:3501 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
12372 |
100.7 |
-13.1 |
0.932 |
4 |
0 |
0 |
0.074 |
| 16 |
31 |
|
[SO4]F:7503 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
12 |
7 |
12277 |
87.5 |
-12.6 |
0.856 |
3 |
0 |
0 |
0.069 |
| 17 |
32 |
|
[SO4]B:3503 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
7 |
12372 |
87.0 |
-12.1 |
0.866 |
2 |
0 |
0 |
0.065 |
| 18 |
33 |
|
[SO4]A:503 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
7 |
12293 |
86.0 |
-12.1 |
0.870 |
2 |
0 |
0 |
0.065 |
| 19 |
34 |
|
[SO4]C:4503 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
7 |
12374 |
85.7 |
-12.4 |
0.866 |
2 |
0 |
0 |
0.066 |
| 20 |
35 |
|
[SO4]E:6503 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
12 |
7 |
12104 |
85.2 |
-12.2 |
0.863 |
2 |
0 |
0 |
0.065 |
| 21 |
36 |
|
[SO4]D:5503 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
7 |
12165 |
84.9 |
-12.4 |
0.861 |
2 |
0 |
0 |
0.066 |
| 22 |
37 |
|
[SO4]D:5502 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
3 |
12165 |
81.0 |
-11.5 |
0.895 |
5 |
0 |
0 |
0.068 |
| 23 |
38 |
|
[SO4]B:3502 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
12372 |
79.7 |
-10.9 |
0.893 |
4 |
0 |
0 |
0.063 |
| 24 |
39 |
|
[SO4]E:6502 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
11 |
3 |
12104 |
79.3 |
-12.0 |
0.647 |
3 |
0 |
0 |
0.066 |
40 |
|
[SO4]A:502 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
3 |
12293 |
78.9 |
-10.8 |
0.892 |
4 |
0 |
0 |
0.066 |
| Average: |
79.1 |
-11.4 |
0.769 |
4 |
0 |
0 |
0.066 |
| 25 |
41 |
|
[SO4]C:4502 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
12374 |
77.7 |
-10.5 |
0.907 |
5 |
0 |
0 |
0.063 |
| 26 |
42 |
|
[SO4]F:7502 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
9 |
4 |
12277 |
74.8 |
-10.7 |
0.746 |
5 |
0 |
0 |
0.064 |
| 27 |
43 |
|
F |
10 |
5 |
12277 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
6 |
2 |
12372 |
69.0 |
0.2 |
0.730 |
1 |
1 |
0 |
0.000 |
| 28 |
44 |
|
[MN]C:4300 |
1 |
1 |
123 |
f |
C |
x,y,z |
1_555 |
15 |
11 |
12374 |
45.3 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.051 |
45 |
|
[MN]B:3300 |
1 |
1 |
123 |
f |
B |
x,y,z |
1_555 |
15 |
11 |
12372 |
45.3 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.051 |
46 |
|
[MN]A:300 |
1 |
1 |
123 |
f |
A |
x,y,z |
1_555 |
16 |
11 |
12293 |
45.3 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.051 |
47 |
|
[MN]F:7300 |
1 |
1 |
123 |
f |
F |
x,y,z |
1_555 |
15 |
11 |
12277 |
45.3 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.051 |
48 |
|
[MN]D:5300 |
1 |
1 |
123 |
f |
D |
x,y,z |
1_555 |
14 |
10 |
12165 |
45.2 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.051 |
49 |
|
[MN]E:6300 |
1 |
1 |
123 |
f |
E |
x,y,z |
1_555 |
15 |
11 |
12104 |
44.9 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.051 |
| Average: |
45.2 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.051 |
| 29 |
50 |
|
[CRN]F:7401 |
4 |
1 |
271 |
f |
[MN]F:7300 |
x,y,z |
1_555 |
1 |
1 |
123 |
31.7 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.013 |
51 |
|
[CRN]A:401 |
4 |
1 |
273 |
f |
[MN]A:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
31.7 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.013 |
52 |
|
[CRN]B:3401 |
4 |
1 |
271 |
f |
[MN]B:3300 |
x,y,z |
1_555 |
1 |
1 |
123 |
31.3 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.013 |
53 |
|
[CRN]E:6401 |
4 |
1 |
273 |
f |
[MN]E:6300 |
x,y,z |
1_555 |
1 |
1 |
123 |
31.1 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.013 |
54 |
|
[CRN]C:4401 |
4 |
1 |
274 |
f |
[MN]C:4300 |
x,y,z |
1_555 |
1 |
1 |
123 |
31.1 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.013 |
55 |
|
[CRN]D:5401 |
4 |
1 |
274 |
f |
[MN]D:5300 |
x,y,z |
1_555 |
1 |
1 |
123 |
31.0 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.013 |
| Average: |
31.3 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.013 |
| 30 |
56 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
12293 |
31.2 |
-24.0 |
0.000 |
0 |
0 |
0 |
0.237 |
57 |
|
[ZN]F:7301 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
8 |
5 |
12277 |
31.1 |
-23.8 |
0.000 |
0 |
0 |
0 |
0.237 |
58 |
|
[ZN]B:3301 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
9 |
6 |
12372 |
30.9 |
-23.7 |
0.000 |
0 |
0 |
0 |
0.237 |
59 |
|
[ZN]C:4301 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
12374 |
30.8 |
-23.6 |
0.000 |
0 |
0 |
0 |
0.237 |
60 |
|
[ZN]E:6301 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
7 |
4 |
12104 |
30.7 |
-23.8 |
0.000 |
0 |
0 |
0 |
0.237 |
61 |
|
[ZN]D:5301 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
12165 |
30.6 |
-22.9 |
0.000 |
0 |
0 |
0 |
0.237 |
| Average: |
30.9 |
-23.6 |
0.000 |
0 |
0 |
0 |
0.237 |
| 31 |
62 |
|
[CRN]C:4401 |
3 |
1 |
274 |
f |
[ZN]C:4301 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.9 |
-10.2 |
0.000 |
0 |
0 |
0 |
0.101 |
63 |
|
[CRN]B:3401 |
3 |
1 |
271 |
f |
[ZN]B:3301 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.9 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.101 |
64 |
|
[CRN]D:5401 |
3 |
1 |
274 |
f |
[ZN]D:5301 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.9 |
-10.2 |
0.000 |
0 |
0 |
0 |
0.101 |
65 |
|
[CRN]E:6401 |
3 |
1 |
273 |
f |
[ZN]E:6301 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.8 |
-10.2 |
0.000 |
0 |
0 |
0 |
0.101 |
66 |
|
[CRN]F:7401 |
3 |
1 |
271 |
f |
[ZN]F:7301 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.8 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.101 |
67 |
|
[CRN]A:401 |
3 |
1 |
273 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.5 |
-10.0 |
0.000 |
0 |
0 |
0 |
0.101 |
| Average: |
24.8 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.101 |
| 32 |
68 |
|
[ZN]C:4301 |
1 |
1 |
98 |
f |
[MN]C:4300 |
x,y,z |
1_555 |
1 |
1 |
123 |
14.2 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.032 |
| 33 |
69 |
|
[ZN]F:7301 |
1 |
1 |
98 |
f |
[MN]F:7300 |
x,y,z |
1_555 |
1 |
1 |
123 |
14.1 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.032 |
| 34 |
70 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
[MN]A:300 |
x,y,z |
1_555 |
1 |
1 |
123 |
13.9 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.031 |
| 35 |
71 |
|
[ZN]E:6301 |
1 |
1 |
98 |
f |
[MN]E:6300 |
x,y,z |
1_555 |
1 |
1 |
123 |
13.7 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.031 |
| 36 |
72 |
|
[ZN]B:3301 |
1 |
1 |
98 |
f |
[MN]B:3300 |
x,y,z |
1_555 |
1 |
1 |
123 |
13.7 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.031 |
| 37 |
73 |
|
[ZN]D:5301 |
1 |
1 |
98 |
f |
[MN]D:5300 |
x,y,z |
1_555 |
1 |
1 |
123 |
13.6 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.031 |
| 38 |
74 |
|
[SO4]F:7503 |
3 |
1 |
186 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
12372 |
11.0 |
-1.3 |
0.753 |
0 |
0 |
0 |
0.000 |
| 39 |
75 |
|
[SO4]B:3503 |
3 |
1 |
185 |
◊ |
[SO4]A:502 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
185 |
10.1 |
-2.2 |
0.891 |
0 |
0 |
0 |
0.005 |
|