| ## |
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 |
|
B |
169 |
51 |
16401 |
◊ |
A |
x,y,z |
1_555 |
174 |
52 |
16558 |
1611.4 |
-7.2 |
0.471 |
18 |
0 |
0 |
0.196 |
| 2 |
2 |
|
A |
95 |
26 |
16558 |
◊ |
B |
-x+1/2,-y,z-1/2 |
2_554 |
89 |
28 |
16401 |
869.8 |
0.1 |
0.724 |
8 |
0 |
0 |
0.000 |
| 3 |
3 |
|
A |
46 |
14 |
16558 |
x |
A |
-x,y-1/2,-z-1/2 |
3_544 |
38 |
12 |
16558 |
365.3 |
-2.5 |
0.432 |
1 |
1 |
0 |
0.000 |
| 4 |
4 |
|
A |
45 |
16 |
16558 |
◊ |
B |
x-1,y,z |
1_455 |
45 |
18 |
16401 |
350.6 |
-0.3 |
0.653 |
2 |
0 |
0 |
0.000 |
| 5 |
5 |
|
A |
40 |
13 |
16558 |
◊ |
B |
-x,y-1/2,-z-1/2 |
3_544 |
43 |
12 |
16401 |
333.8 |
-2.7 |
0.420 |
3 |
0 |
0 |
0.000 |
| 6 |
6 |
|
A |
23 |
6 |
16558 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
33 |
11 |
16401 |
256.2 |
3.0 |
0.876 |
0 |
0 |
0 |
0.000 |
| 7 |
7 |
|
[BGC]C:1 |
12 |
1 |
313 |
f |
A |
x,y,z |
1_555 |
26 |
11 |
16558 |
169.3 |
4.1 |
0.606 |
2 |
0 |
0 |
0.000 |
| 8 |
8 |
|
[BGC]C:2 |
11 |
1 |
294 |
f |
A |
x,y,z |
1_555 |
29 |
10 |
16558 |
165.2 |
2.0 |
0.388 |
1 |
0 |
0 |
0.000 |
9 |
|
[BGC]D:2 |
11 |
1 |
292 |
f |
B |
x,y,z |
1_555 |
30 |
11 |
16401 |
163.5 |
2.0 |
0.365 |
1 |
0 |
0 |
0.000 |
| Average: |
164.4 |
2.0 |
0.377 |
1 |
0 |
0 |
0.000 |
| 9 |
10 |
|
[BGC]D:3 |
11 |
1 |
293 |
f |
B |
x,y,z |
1_555 |
39 |
16 |
16401 |
161.1 |
2.4 |
0.516 |
1 |
0 |
0 |
0.000 |
11 |
|
[BGC]C:3 |
11 |
1 |
292 |
f |
A |
x,y,z |
1_555 |
44 |
16 |
16558 |
160.8 |
2.4 |
0.504 |
2 |
0 |
0 |
0.000 |
| Average: |
160.9 |
2.4 |
0.510 |
2 |
0 |
0 |
0.000 |
| 10 |
12 |
|
B |
16 |
5 |
16401 |
x |
B |
-x+1/2,-y,z-1/2 |
2_554 |
16 |
5 |
16401 |
160.2 |
1.1 |
0.599 |
1 |
0 |
0 |
0.000 |
| 11 |
13 |
|
[BGC]C:4 |
11 |
1 |
294 |
f |
A |
x,y,z |
1_555 |
34 |
16 |
16558 |
159.4 |
2.2 |
0.400 |
10 |
0 |
0 |
0.066 |
14 |
|
[BGC]D:4 |
11 |
1 |
291 |
f |
B |
x,y,z |
1_555 |
35 |
16 |
16401 |
159.3 |
2.5 |
0.414 |
12 |
0 |
0 |
0.066 |
| Average: |
159.3 |
2.3 |
0.407 |
11 |
0 |
0 |
0.066 |
| 12 |
15 |
|
A |
15 |
6 |
16558 |
◊ |
B |
-x+1,y-1/2,-z-1/2 |
3_644 |
21 |
8 |
16401 |
158.7 |
-0.2 |
0.617 |
2 |
0 |
0 |
0.000 |
| 13 |
16 |
|
[BGC]D:1 |
10 |
1 |
307 |
f |
B |
x,y,z |
1_555 |
19 |
9 |
16401 |
142.5 |
4.0 |
0.572 |
2 |
0 |
0 |
0.000 |
| 14 |
17 |
|
A |
16 |
4 |
16558 |
x |
A |
x-1,y,z |
1_455 |
17 |
5 |
16558 |
134.0 |
-0.8 |
0.502 |
0 |
0 |
0 |
0.000 |
| 15 |
18 |
|
[EDO]B:505 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
16 |
5 |
16401 |
86.3 |
1.5 |
0.218 |
3 |
0 |
0 |
0.000 |
| 16 |
19 |
|
[SO4]B:504 |
5 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
16401 |
81.3 |
-9.7 |
0.947 |
3 |
0 |
0 |
0.143 |
| 17 |
20 |
|
[SO3]A:505 |
4 |
1 |
172 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
16558 |
80.1 |
1.0 |
0.803 |
1 |
0 |
0 |
0.000 |
| 18 |
21 |
|
[CL]A:501 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
16 |
8 |
16558 |
75.4 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.311 |
22 |
|
[CL]B:501 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
16401 |
75.2 |
-12.1 |
0.000 |
0 |
0 |
0 |
0.311 |
| Average: |
75.3 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.311 |
| 19 |
23 |
|
[SO4]A:506 |
5 |
1 |
185 |
f |
B |
x-1,y,z |
1_455 |
15 |
5 |
16401 |
74.1 |
-10.4 |
0.681 |
1 |
0 |
0 |
0.140 |
| 20 |
24 |
|
[EDO]B:506 |
3 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
9 |
3 |
16401 |
72.1 |
2.1 |
0.435 |
0 |
0 |
0 |
0.000 |
| 21 |
25 |
|
[EDO]A:509 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
16558 |
67.8 |
0.8 |
0.517 |
3 |
0 |
0 |
0.007 |
| 22 |
26 |
|
[SO3]A:505 |
4 |
1 |
172 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
16401 |
65.6 |
0.8 |
0.670 |
1 |
0 |
0 |
0.000 |
| 23 |
27 |
|
[CO2]A:507 |
3 |
1 |
145 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
16558 |
65.3 |
-0.6 |
0.311 |
1 |
0 |
0 |
0.014 |
| 24 |
28 |
|
[SO4]B:504 |
5 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
16558 |
64.6 |
-8.6 |
0.818 |
1 |
0 |
0 |
0.117 |
| 25 |
29 |
|
A |
8 |
5 |
16558 |
f |
[SO2]A:503 |
x-1,y,z |
1_455 |
3 |
1 |
159 |
63.1 |
-1.5 |
0.415 |
1 |
0 |
0 |
0.025 |
| 26 |
30 |
|
[EDO]A:508 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
16558 |
61.3 |
1.7 |
0.902 |
1 |
0 |
0 |
0.000 |
| 27 |
31 |
|
[CL]B:502 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
16401 |
58.6 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.091 |
| 28 |
32 |
|
[SO2]A:503 |
3 |
1 |
159 |
◊ |
A |
x,y,z |
1_555 |
6 |
4 |
16558 |
57.5 |
0.4 |
0.752 |
2 |
0 |
0 |
0.000 |
| 29 |
33 |
|
[BGC]D:1 |
6 |
1 |
307 |
◊ |
A |
x,y,z |
1_555 |
7 |
5 |
16558 |
56.3 |
1.1 |
0.349 |
0 |
0 |
0 |
0.000 |
| 30 |
34 |
|
[SO4]A:506 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
16558 |
55.9 |
-7.0 |
0.889 |
1 |
0 |
0 |
0.000 |
| 31 |
35 |
|
[BGC]C:3 |
7 |
1 |
292 |
cf |
[BGC]C:2 |
x,y,z |
1_555 |
6 |
1 |
294 |
54.8 |
0.8 |
0.128 |
0 |
0 |
0 |
0.000 |
36 |
|
[BGC]D:3 |
6 |
1 |
293 |
cf |
[BGC]D:2 |
x,y,z |
1_555 |
6 |
1 |
292 |
54.6 |
0.9 |
0.106 |
0 |
0 |
0 |
0.000 |
| Average: |
54.7 |
0.9 |
0.117 |
0 |
0 |
0 |
0.000 |
| 32 |
37 |
|
[BGC]C:2 |
7 |
1 |
294 |
cf |
[BGC]C:1 |
x,y,z |
1_555 |
7 |
1 |
313 |
54.3 |
0.8 |
0.124 |
0 |
0 |
0 |
0.000 |
| 33 |
38 |
|
[CL]A:502 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
16558 |
53.8 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.098 |
| 34 |
39 |
|
[BGC]D:2 |
6 |
1 |
292 |
cf |
[BGC]D:1 |
x,y,z |
1_555 |
5 |
1 |
307 |
53.5 |
0.9 |
0.124 |
0 |
0 |
0 |
0.000 |
40 |
|
[BGC]C:4 |
6 |
1 |
294 |
cf |
[BGC]C:3 |
x,y,z |
1_555 |
6 |
1 |
292 |
51.3 |
1.1 |
0.150 |
0 |
0 |
0 |
0.000 |
41 |
|
[BGC]D:4 |
6 |
1 |
291 |
cf |
[BGC]D:3 |
x,y,z |
1_555 |
6 |
1 |
293 |
50.0 |
0.9 |
0.105 |
0 |
0 |
0 |
0.000 |
| Average: |
51.6 |
1.0 |
0.126 |
0 |
0 |
0 |
0.000 |
| 35 |
42 |
|
[CL]B:503 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
16401 |
51.7 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.091 |
| 36 |
43 |
|
[SO3]A:504 |
4 |
1 |
172 |
◊ |
B |
x,y,z |
1_555 |
7 |
2 |
16401 |
48.2 |
0.6 |
0.660 |
0 |
0 |
0 |
0.000 |
| 37 |
44 |
|
B |
5 |
3 |
16401 |
x |
B |
x-1/2,-y-1/2,-z |
4_445 |
10 |
4 |
16401 |
45.0 |
2.2 |
0.865 |
0 |
0 |
0 |
0.000 |
| 38 |
45 |
|
A |
8 |
5 |
16558 |
f |
[EDO]B:506 |
x-1,y,z |
1_455 |
4 |
1 |
183 |
44.7 |
0.8 |
0.792 |
0 |
0 |
0 |
0.000 |
| 39 |
46 |
|
A |
6 |
4 |
16558 |
f |
[SO3]A:504 |
-x,y-1/2,-z-1/2 |
3_544 |
4 |
1 |
172 |
41.1 |
0.3 |
0.615 |
1 |
0 |
0 |
0.002 |
| 40 |
47 |
|
[CO2]A:507 |
2 |
1 |
145 |
◊ |
A |
-x,y-1/2,-z-1/2 |
3_544 |
9 |
3 |
16558 |
39.1 |
0.7 |
0.666 |
1 |
0 |
0 |
0.000 |
| 41 |
48 |
|
[BGC]C:1 |
4 |
1 |
313 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
16401 |
37.5 |
0.3 |
0.392 |
0 |
0 |
0 |
0.000 |
| 42 |
49 |
|
[EDO]A:508 |
3 |
1 |
184 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
3 |
2 |
16401 |
35.9 |
1.7 |
0.960 |
0 |
0 |
0 |
0.000 |
| 43 |
50 |
|
[SO3]A:504 |
2 |
1 |
172 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
16558 |
34.5 |
0.1 |
0.628 |
0 |
0 |
0 |
0.000 |
| 44 |
51 |
|
B |
3 |
2 |
16401 |
x |
B |
x-1,y,z |
1_455 |
2 |
1 |
16401 |
29.9 |
-0.2 |
0.404 |
0 |
0 |
0 |
0.000 |
| 45 |
52 |
|
[EDO]B:505 |
1 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
16558 |
17.3 |
0.3 |
0.335 |
0 |
0 |
0 |
0.000 |
| 46 |
53 |
|
B |
2 |
2 |
16401 |
◊ |
A |
x-1/2,-y-1/2,-z |
4_445 |
4 |
1 |
16558 |
16.8 |
-0.3 |
0.413 |
0 |
0 |
0 |
0.000 |
| 47 |
54 |
|
A |
2 |
1 |
16558 |
◊ |
[CL]B:503 |
x-1/2,-y-1/2,-z |
4_445 |
1 |
1 |
125 |
14.6 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 48 |
55 |
|
[SO3]A:504 |
2 |
1 |
172 |
◊ |
B |
-x+1/2,-y,z-1/2 |
2_554 |
1 |
1 |
16401 |
7.4 |
0.2 |
0.612 |
0 |
0 |
0 |
0.000 |
|