| ## |
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 |
182 |
44 |
11859 |
◊ |
B |
x,y,z |
1_555 |
189 |
46 |
12427 |
1713.3 |
-10.9 |
0.335 |
26 |
16 |
0 |
0.190 |
2 |
|
D |
182 |
44 |
12097 |
◊ |
A |
x,y,z |
1_555 |
185 |
45 |
12397 |
1708.3 |
-11.3 |
0.352 |
24 |
14 |
0 |
0.190 |
| Average: |
1710.8 |
-11.1 |
0.343 |
25 |
15 |
0 |
0.190 |
| 2 |
3 |
|
D |
164 |
45 |
12097 |
◊ |
C |
x,y,z |
1_555 |
160 |
45 |
11859 |
1572.6 |
-23.1 |
0.021 |
30 |
8 |
0 |
0.268 |
4 |
|
B |
156 |
43 |
12427 |
◊ |
A |
x,y,z |
1_555 |
159 |
43 |
12397 |
1522.8 |
-24.0 |
0.013 |
32 |
8 |
0 |
0.268 |
| Average: |
1547.7 |
-23.5 |
0.017 |
31 |
8 |
0 |
0.268 |
| 3 |
5 |
|
C |
72 |
17 |
11859 |
◊ |
A |
x,y,z |
1_555 |
70 |
16 |
12397 |
579.3 |
3.3 |
0.885 |
16 |
0 |
0 |
0.023 |
6 |
|
D |
71 |
17 |
12097 |
◊ |
B |
x,y,z |
1_555 |
69 |
16 |
12427 |
574.1 |
3.0 |
0.885 |
16 |
0 |
0 |
0.023 |
| Average: |
576.7 |
3.1 |
0.885 |
16 |
0 |
0 |
0.023 |
| 4 |
7 |
|
[NAD]B:301 |
44 |
1 |
812 |
f |
B |
x,y,z |
1_555 |
85 |
32 |
12427 |
572.8 |
-7.0 |
0.515 |
8 |
0 |
0 |
0.139 |
8 |
|
[NAD]A:301 |
44 |
1 |
814 |
f |
A |
x,y,z |
1_555 |
83 |
32 |
12397 |
569.2 |
-5.7 |
0.603 |
7 |
0 |
0 |
0.139 |
9 |
|
[NAD]D:301 |
44 |
1 |
815 |
f |
D |
x,y,z |
1_555 |
90 |
32 |
12097 |
565.8 |
-5.3 |
0.635 |
8 |
0 |
0 |
0.139 |
10 |
|
[NAD]C:301 |
44 |
1 |
823 |
f |
C |
x,y,z |
1_555 |
85 |
33 |
11859 |
553.1 |
-3.3 |
0.682 |
10 |
0 |
0 |
0.139 |
| Average: |
565.2 |
-5.3 |
0.609 |
8 |
0 |
0 |
0.139 |
| 5 |
11 |
|
B |
33 |
13 |
12427 |
x |
B |
x-y,x-1,z+1/6 |
6_545 |
41 |
15 |
12427 |
343.1 |
0.4 |
0.711 |
1 |
2 |
0 |
0.000 |
12 |
|
A |
42 |
15 |
12397 |
x |
A |
x-y,x-1,z+1/6 |
6_545 |
34 |
12 |
12397 |
316.6 |
-1.0 |
0.582 |
2 |
2 |
0 |
0.000 |
| Average: |
329.9 |
-0.3 |
0.646 |
2 |
2 |
0 |
0.000 |
| 6 |
13 |
|
B |
33 |
8 |
12427 |
◊ |
D |
-y,x-y-2,z+1/3 |
2_535 |
30 |
12 |
12097 |
257.5 |
-0.3 |
0.470 |
1 |
1 |
0 |
0.000 |
| 7 |
14 |
|
C |
23 |
7 |
11859 |
◊ |
D |
x-y-1,x-2,z+1/6 |
6_435 |
23 |
7 |
12097 |
210.4 |
2.9 |
0.851 |
1 |
1 |
0 |
0.000 |
| 8 |
15 |
|
C |
27 |
8 |
11859 |
◊ |
A |
x-y-1,x-2,z+1/6 |
6_435 |
25 |
10 |
12397 |
201.4 |
0.0 |
0.655 |
1 |
3 |
0 |
0.000 |
| 9 |
16 |
|
C |
16 |
6 |
11859 |
◊ |
B |
x-y,x-1,z+1/6 |
6_545 |
12 |
3 |
12427 |
113.9 |
-0.8 |
0.504 |
1 |
0 |
0 |
0.000 |
17 |
|
A |
10 |
3 |
12397 |
◊ |
D |
x-y,x-1,z+1/6 |
6_545 |
14 |
5 |
12097 |
98.6 |
-0.9 |
0.453 |
1 |
0 |
0 |
0.000 |
| Average: |
106.3 |
-0.8 |
0.479 |
1 |
0 |
0 |
0.000 |
| 10 |
18 |
|
[EDO]C:307 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
16 |
7 |
11859 |
101.0 |
3.0 |
0.495 |
5 |
0 |
0 |
0.000 |
| 11 |
19 |
|
C |
9 |
2 |
11859 |
◊ |
D |
x-y,x-1,z+1/6 |
6_545 |
9 |
2 |
12097 |
99.7 |
-0.5 |
0.530 |
0 |
0 |
0 |
0.000 |
| 12 |
20 |
|
[SO4]B:302 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
14 |
8 |
12427 |
98.1 |
-15.8 |
0.759 |
7 |
0 |
0 |
0.144 |
| 13 |
21 |
|
[SO4]A:302 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
8 |
12397 |
98.1 |
-15.9 |
0.756 |
7 |
0 |
0 |
0.137 |
| 14 |
22 |
|
[SO4]C:302 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
15 |
8 |
11859 |
97.0 |
-15.7 |
0.751 |
7 |
0 |
0 |
0.144 |
| 15 |
23 |
|
[SO4]D:302 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
8 |
12097 |
95.7 |
-15.6 |
0.757 |
7 |
0 |
0 |
0.135 |
| 16 |
24 |
|
[SO4]D:303 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
12097 |
81.4 |
-9.9 |
0.935 |
5 |
0 |
0 |
0.087 |
| 17 |
25 |
|
[SO4]B:303 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
12427 |
79.3 |
-9.6 |
0.914 |
6 |
0 |
0 |
0.093 |
| 18 |
26 |
|
[SO4]A:303 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
12397 |
79.3 |
-9.2 |
0.944 |
5 |
0 |
0 |
0.083 |
| 19 |
27 |
|
[SO4]C:303 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
3 |
11859 |
78.6 |
-9.9 |
0.928 |
4 |
0 |
0 |
0.089 |
| 20 |
28 |
|
[EDO]D:306 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
3 |
12097 |
76.2 |
2.6 |
0.924 |
3 |
0 |
0 |
0.000 |
| 21 |
29 |
|
[EDO]A:307 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
12397 |
75.1 |
1.8 |
0.491 |
2 |
0 |
0 |
0.000 |
| 22 |
30 |
|
[EDO]B:305 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
12427 |
75.1 |
1.8 |
0.490 |
2 |
0 |
0 |
0.000 |
31 |
|
[EDO]C:306 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
11859 |
74.9 |
1.8 |
0.487 |
2 |
0 |
0 |
0.000 |
32 |
|
[EDO]D:305 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
12097 |
74.6 |
1.9 |
0.498 |
2 |
0 |
0 |
0.000 |
| Average: |
74.8 |
1.8 |
0.492 |
2 |
0 |
0 |
0.000 |
| 23 |
33 |
|
[EDO]C:305 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
11859 |
74.5 |
1.4 |
0.213 |
1 |
0 |
0 |
0.000 |
| 24 |
34 |
|
[EDO]C:305 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
13 |
6 |
12097 |
74.1 |
1.4 |
0.223 |
1 |
0 |
0 |
0.000 |
| 25 |
35 |
|
[EDO]A:306 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
13 |
6 |
12397 |
74.0 |
1.5 |
0.388 |
1 |
0 |
0 |
0.000 |
| 26 |
36 |
|
[EDO]A:306 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
12427 |
72.1 |
1.5 |
0.227 |
1 |
0 |
0 |
0.000 |
| 27 |
37 |
|
[EDO]D:306 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
12397 |
71.3 |
2.4 |
0.570 |
1 |
0 |
0 |
0.000 |
| 28 |
38 |
|
[SO4]A:304 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
12397 |
70.3 |
-9.8 |
0.579 |
2 |
0 |
0 |
0.077 |
| 29 |
39 |
|
[EDO]C:306 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
16 |
6 |
12397 |
68.2 |
2.1 |
0.505 |
1 |
0 |
0 |
0.000 |
40 |
|
[EDO]D:305 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
16 |
6 |
12427 |
67.6 |
2.2 |
0.506 |
1 |
0 |
0 |
0.000 |
41 |
|
[EDO]B:305 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
16 |
6 |
12097 |
67.6 |
2.1 |
0.508 |
1 |
0 |
0 |
0.000 |
| Average: |
67.8 |
2.2 |
0.506 |
1 |
0 |
0 |
0.000 |
| 30 |
42 |
|
[EDO]A:307 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
16 |
6 |
11859 |
67.3 |
2.1 |
0.500 |
1 |
0 |
0 |
0.000 |
| 31 |
43 |
|
B |
7 |
3 |
12427 |
◊ |
A |
x-y,x-1,z+1/6 |
6_545 |
7 |
3 |
12397 |
65.9 |
2.9 |
0.947 |
0 |
0 |
0 |
0.000 |
| 32 |
44 |
|
[SO4]A:304 |
4 |
1 |
184 |
◊ |
A |
x-y,x-1,z+1/6 |
6_545 |
6 |
3 |
12397 |
64.6 |
-7.1 |
0.924 |
2 |
0 |
0 |
0.000 |
| 33 |
45 |
|
[CL]C:304 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
11859 |
62.8 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.143 |
46 |
|
[CL]B:304 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
12427 |
62.5 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.143 |
47 |
|
[CL]D:304 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
11 |
4 |
12097 |
62.3 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.143 |
48 |
|
[CL]A:305 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
12397 |
62.0 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.143 |
| Average: |
62.4 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.143 |
| 34 |
49 |
|
C |
8 |
2 |
11859 |
◊ |
D |
-y,x-y-2,z+1/3 |
2_535 |
5 |
2 |
12097 |
53.3 |
0.4 |
0.727 |
2 |
2 |
0 |
0.000 |
| 35 |
50 |
|
[SO4]C:302 |
4 |
1 |
186 |
f |
[NAD]C:301 |
x,y,z |
1_555 |
9 |
1 |
823 |
40.1 |
-5.4 |
0.755 |
0 |
0 |
0 |
0.041 |
| 36 |
51 |
|
[SO4]D:302 |
4 |
1 |
185 |
f |
[NAD]D:301 |
x,y,z |
1_555 |
9 |
1 |
815 |
40.0 |
-5.4 |
0.766 |
0 |
0 |
0 |
0.039 |
| 37 |
52 |
|
[SO4]A:302 |
4 |
1 |
185 |
f |
[NAD]A:301 |
x,y,z |
1_555 |
9 |
1 |
814 |
38.3 |
-5.2 |
0.772 |
0 |
0 |
0 |
0.037 |
| 38 |
53 |
|
[SO4]B:302 |
4 |
1 |
185 |
f |
[NAD]B:301 |
x,y,z |
1_555 |
9 |
1 |
812 |
38.3 |
-5.2 |
0.773 |
0 |
0 |
0 |
0.040 |
| 39 |
54 |
|
[SO4]A:304 |
4 |
1 |
184 |
◊ |
D |
x-y,x-1,z+1/6 |
6_545 |
4 |
2 |
12097 |
35.0 |
-3.0 |
0.963 |
1 |
0 |
0 |
0.000 |
| 40 |
55 |
|
[EDO]D:305 |
3 |
1 |
185 |
◊ |
[EDO]B:305 |
x,y,z |
1_555 |
3 |
1 |
184 |
23.8 |
1.5 |
1.000 |
0 |
0 |
0 |
0.000 |
| 41 |
56 |
|
[EDO]C:306 |
3 |
1 |
184 |
◊ |
[EDO]A:307 |
x,y,z |
1_555 |
3 |
1 |
185 |
23.2 |
1.4 |
1.000 |
0 |
0 |
0 |
0.000 |
| 42 |
57 |
|
B |
2 |
2 |
12427 |
◊ |
D |
x-y,x-1,z+1/6 |
6_545 |
4 |
2 |
12097 |
22.5 |
0.6 |
0.836 |
0 |
0 |
0 |
0.000 |
58 |
|
C |
4 |
2 |
11859 |
◊ |
A |
x-y,x-1,z+1/6 |
6_545 |
2 |
2 |
12397 |
20.5 |
0.7 |
0.832 |
0 |
0 |
0 |
0.000 |
| Average: |
21.5 |
0.7 |
0.834 |
0 |
0 |
0 |
0.000 |
| 43 |
59 |
|
A |
2 |
1 |
12397 |
◊ |
B |
x-y,x-1,z+1/6 |
6_545 |
2 |
1 |
12427 |
21.4 |
-0.7 |
0.194 |
0 |
0 |
0 |
0.000 |
| 44 |
60 |
|
[CL]C:304 |
1 |
1 |
125 |
◊ |
B |
x-y,x-1,z+1/6 |
6_545 |
1 |
1 |
12427 |
11.2 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
61 |
|
A |
1 |
1 |
12397 |
◊ |
[CL]D:304 |
x-y,x-1,z+1/6 |
6_545 |
1 |
1 |
125 |
10.6 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
10.9 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 45 |
62 |
|
[SO4]C:303 |
1 |
1 |
185 |
f |
[NAD]C:301 |
x,y,z |
1_555 |
1 |
1 |
823 |
4.9 |
-0.5 |
0.739 |
0 |
0 |
0 |
0.004 |
| 46 |
63 |
|
[SO4]D:303 |
1 |
1 |
184 |
f |
[NAD]D:301 |
x,y,z |
1_555 |
1 |
1 |
815 |
4.1 |
-0.4 |
0.826 |
0 |
0 |
0 |
0.003 |
| 47 |
64 |
|
[SO4]B:303 |
1 |
1 |
184 |
f |
[NAD]B:301 |
x,y,z |
1_555 |
1 |
1 |
812 |
2.4 |
-0.3 |
0.783 |
0 |
0 |
0 |
0.002 |
| 48 |
65 |
|
[SO4]A:303 |
1 |
1 |
185 |
f |
[NAD]A:301 |
x,y,z |
1_555 |
1 |
1 |
814 |
2.1 |
-0.2 |
0.798 |
0 |
0 |
0 |
0.001 |
| 49 |
66 |
|
B |
1 |
1 |
12427 |
◊ |
D |
x-y-1,x-1,z+1/6 |
6_445 |
1 |
1 |
12097 |
0.6 |
-0.0 |
0.633 |
0 |
0 |
0 |
0.000 |
| 50 |
67 |
|
[EDO]C:307 |
1 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
12097 |
0.4 |
0.0 |
0.822 |
0 |
0 |
0 |
0.000 |
|