| ## |
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 |
127 |
34 |
5790 |
◊ |
A |
x,y,z |
1_555 |
129 |
36 |
5765 |
1237.3 |
-17.0 |
0.073 |
12 |
0 |
0 |
0.343 |
2 |
|
D |
129 |
37 |
5796 |
◊ |
C |
x,y,z |
1_555 |
132 |
36 |
5829 |
1231.5 |
-19.0 |
0.064 |
12 |
0 |
0 |
0.343 |
| Average: |
1234.4 |
-18.0 |
0.069 |
12 |
0 |
0 |
0.343 |
| 2 |
3 |
|
D |
51 |
14 |
5796 |
◊ |
A |
x,y,z |
1_555 |
47 |
14 |
5765 |
484.5 |
-1.2 |
0.715 |
12 |
0 |
0 |
0.077 |
4 |
|
C |
51 |
14 |
5829 |
◊ |
B |
x,y,z |
1_555 |
51 |
14 |
5790 |
483.2 |
-1.3 |
0.690 |
12 |
0 |
0 |
0.077 |
| Average: |
483.8 |
-1.2 |
0.703 |
12 |
0 |
0 |
0.077 |
| 3 |
5 |
|
D |
43 |
14 |
5796 |
◊ |
B |
-x+3/2,-y+1,z-1/2 |
2_664 |
47 |
15 |
5790 |
395.5 |
-2.5 |
0.585 |
6 |
0 |
0 |
0.000 |
| 4 |
6 |
|
A |
30 |
11 |
5765 |
x |
A |
x-1/2,-y+1/2,-z |
4_455 |
31 |
13 |
5765 |
210.7 |
-0.5 |
0.721 |
0 |
0 |
0 |
0.000 |
| 5 |
7 |
|
D |
23 |
11 |
5796 |
◊ |
B |
x,y,z |
1_555 |
20 |
11 |
5790 |
206.5 |
-2.1 |
0.365 |
2 |
4 |
0 |
0.042 |
8 |
|
C |
22 |
12 |
5829 |
◊ |
A |
x,y,z |
1_555 |
22 |
11 |
5765 |
198.5 |
-2.2 |
0.372 |
2 |
4 |
0 |
0.042 |
| Average: |
202.5 |
-2.1 |
0.369 |
2 |
4 |
0 |
0.042 |
| 6 |
9 |
|
C |
17 |
6 |
5829 |
◊ |
B |
x-1/2,-y+3/2,-z |
4_465 |
22 |
6 |
5790 |
153.9 |
-0.5 |
0.589 |
0 |
0 |
0 |
0.000 |
| 7 |
10 |
|
C |
19 |
8 |
5829 |
◊ |
A |
-x+1/2,-y+1,z-1/2 |
2_564 |
14 |
5 |
5765 |
152.7 |
-0.2 |
0.677 |
1 |
0 |
0 |
0.000 |
| 8 |
11 |
|
[FUC]B:115 |
11 |
1 |
290 |
f |
B |
x,y,z |
1_555 |
21 |
11 |
5790 |
150.4 |
2.1 |
0.306 |
4 |
0 |
0 |
0.007 |
12 |
|
[FUC]C:115 |
11 |
1 |
292 |
f |
C |
x,y,z |
1_555 |
22 |
12 |
5829 |
117.1 |
1.3 |
0.291 |
4 |
0 |
0 |
0.007 |
| Average: |
133.8 |
1.7 |
0.298 |
4 |
0 |
0 |
0.007 |
| 9 |
13 |
|
[FUC]A:1115 |
11 |
1 |
286 |
f |
[FUL]A:115 |
x,y,z |
1_555 |
11 |
1 |
289 |
138.6 |
4.6 |
0.432 |
0 |
0 |
0 |
0.000 |
14 |
|
[FUC]D:1115 |
11 |
1 |
288 |
f |
[FUL]D:115 |
x,y,z |
1_555 |
11 |
1 |
294 |
129.9 |
4.4 |
0.428 |
0 |
0 |
0 |
0.000 |
| Average: |
134.2 |
4.5 |
0.430 |
0 |
0 |
0 |
0.000 |
| 10 |
15 |
|
A |
14 |
4 |
5765 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
15 |
4 |
5790 |
138.2 |
0.0 |
0.683 |
4 |
0 |
0 |
0.000 |
| 11 |
16 |
|
A |
16 |
6 |
5765 |
◊ |
B |
x-1,y,z |
1_455 |
16 |
8 |
5790 |
124.5 |
-1.2 |
0.478 |
0 |
0 |
0 |
0.000 |
| 12 |
17 |
|
D |
10 |
3 |
5796 |
◊ |
C |
-x+1,y-1/2,-z-1/2 |
3_644 |
14 |
5 |
5829 |
121.6 |
1.2 |
0.875 |
2 |
0 |
0 |
0.000 |
| 13 |
18 |
|
A |
14 |
5 |
5765 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
12 |
6 |
5796 |
119.4 |
-1.3 |
0.438 |
0 |
0 |
0 |
0.000 |
| 14 |
19 |
|
D |
16 |
7 |
5796 |
◊ |
A |
-x+3/2,-y+1,z-1/2 |
2_664 |
18 |
9 |
5765 |
111.1 |
-1.2 |
0.515 |
1 |
0 |
0 |
0.000 |
| 15 |
20 |
|
C |
12 |
6 |
5829 |
x |
C |
-x+1,y-1/2,-z-1/2 |
3_644 |
15 |
6 |
5829 |
108.0 |
0.7 |
0.813 |
1 |
0 |
0 |
0.000 |
| 16 |
21 |
|
C |
16 |
7 |
5829 |
◊ |
B |
-x+3/2,-y+1,z-1/2 |
2_664 |
14 |
7 |
5790 |
106.2 |
-0.9 |
0.525 |
0 |
0 |
0 |
0.000 |
| 17 |
22 |
|
[FUL]A:115 |
11 |
1 |
289 |
f |
A |
x,y,z |
1_555 |
22 |
12 |
5765 |
100.1 |
1.1 |
0.290 |
4 |
0 |
0 |
0.016 |
23 |
|
[FUL]D:115 |
11 |
1 |
294 |
f |
D |
x,y,z |
1_555 |
22 |
12 |
5796 |
99.7 |
1.1 |
0.291 |
5 |
0 |
0 |
0.016 |
| Average: |
99.9 |
1.1 |
0.291 |
5 |
0 |
0 |
0.016 |
| 18 |
24 |
|
C |
11 |
5 |
5829 |
◊ |
D |
-x+1,y-1/2,-z-1/2 |
3_644 |
14 |
5 |
5796 |
98.1 |
0.4 |
0.699 |
2 |
0 |
0 |
0.000 |
| 19 |
25 |
|
[FUC]A:1115 |
11 |
1 |
286 |
f |
A |
x,y,z |
1_555 |
20 |
12 |
5765 |
96.5 |
1.2 |
0.313 |
2 |
0 |
0 |
0.000 |
26 |
|
[FUC]D:1115 |
11 |
1 |
288 |
f |
D |
x,y,z |
1_555 |
21 |
12 |
5796 |
95.1 |
1.1 |
0.332 |
2 |
0 |
0 |
0.000 |
| Average: |
95.8 |
1.2 |
0.323 |
2 |
0 |
0 |
0.000 |
| 20 |
27 |
|
[SO4]A:118 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
5765 |
88.1 |
-12.5 |
0.805 |
2 |
0 |
0 |
0.167 |
| 21 |
28 |
|
C |
11 |
7 |
5829 |
◊ |
D |
x-1,y,z |
1_455 |
11 |
6 |
5796 |
86.5 |
-0.2 |
0.637 |
0 |
0 |
0 |
0.000 |
| 22 |
29 |
|
C |
4 |
2 |
5829 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
9 |
2 |
5765 |
53.2 |
0.5 |
0.791 |
0 |
0 |
0 |
0.000 |
| 23 |
30 |
|
[FUC]C:115 |
8 |
1 |
292 |
◊ |
C |
-x+1,y-1/2,-z-1/2 |
3_644 |
10 |
3 |
5829 |
46.2 |
1.2 |
0.373 |
0 |
0 |
0 |
0.000 |
| 24 |
31 |
|
[FUC]C:115 |
8 |
1 |
292 |
◊ |
D |
-x+1,y-1/2,-z-1/2 |
3_644 |
6 |
2 |
5796 |
44.5 |
1.5 |
0.417 |
0 |
0 |
0 |
0.000 |
| 25 |
32 |
|
A |
4 |
3 |
5765 |
◊ |
[SO4]A:118 |
x-1/2,-y+1/2,-z |
4_455 |
4 |
1 |
185 |
38.5 |
-4.7 |
0.734 |
1 |
0 |
0 |
0.000 |
| 26 |
33 |
|
[FUC]B:115 |
4 |
1 |
290 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
5765 |
35.5 |
0.3 |
0.331 |
0 |
0 |
0 |
0.000 |
34 |
|
[FUC]C:115 |
4 |
1 |
292 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
5796 |
28.4 |
0.3 |
0.332 |
0 |
0 |
0 |
0.000 |
35 |
|
[FUC]A:1115 |
4 |
1 |
286 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
5790 |
24.1 |
0.3 |
0.295 |
0 |
0 |
0 |
0.000 |
| Average: |
29.3 |
0.3 |
0.319 |
0 |
0 |
0 |
0.000 |
| 27 |
36 |
|
C |
7 |
3 |
5829 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
4 |
1 |
5790 |
32.8 |
0.3 |
0.717 |
0 |
0 |
0 |
0.000 |
| 28 |
37 |
|
[CA]C:116 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
5829 |
28.1 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.199 |
38 |
|
[CA]B:116 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
6 |
4 |
5790 |
28.0 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.199 |
39 |
|
[CA]D:116 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
6 |
4 |
5796 |
22.1 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.199 |
40 |
|
[CA]A:116 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
5765 |
22.0 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.199 |
| Average: |
25.1 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.199 |
| 29 |
41 |
|
[CA]B:117 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
7 |
6 |
5790 |
25.5 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.149 |
42 |
|
[CA]C:117 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
7 |
6 |
5829 |
25.5 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.149 |
43 |
|
[CA]D:117 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
7 |
6 |
5796 |
20.8 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.149 |
44 |
|
[CA]A:117 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
6 |
6 |
5765 |
20.4 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.149 |
| Average: |
23.1 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.149 |
| 30 |
45 |
|
[CA]B:116 |
1 |
1 |
85 |
f |
[FUC]B:115 |
x,y,z |
1_555 |
4 |
1 |
290 |
24.9 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.091 |
46 |
|
[CA]C:116 |
1 |
1 |
85 |
f |
[FUC]C:115 |
x,y,z |
1_555 |
4 |
1 |
292 |
21.2 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.091 |
47 |
|
[CA]A:116 |
1 |
1 |
85 |
f |
[FUC]A:1115 |
x,y,z |
1_555 |
4 |
1 |
286 |
16.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.091 |
48 |
|
[CA]D:116 |
1 |
1 |
85 |
f |
[FUC]D:1115 |
x,y,z |
1_555 |
4 |
1 |
288 |
16.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.091 |
| Average: |
19.7 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.091 |
| 31 |
49 |
|
[FUL]A:115 |
4 |
1 |
289 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
5790 |
24.2 |
0.3 |
0.330 |
0 |
0 |
0 |
0.000 |
50 |
|
[FUL]D:115 |
4 |
1 |
294 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
5829 |
21.2 |
0.2 |
0.329 |
0 |
0 |
0 |
0.000 |
| Average: |
22.7 |
0.2 |
0.329 |
0 |
0 |
0 |
0.000 |
| 32 |
51 |
|
[CA]B:117 |
1 |
1 |
85 |
f |
[FUC]B:115 |
x,y,z |
1_555 |
4 |
1 |
290 |
23.4 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.086 |
52 |
|
[CA]C:117 |
1 |
1 |
85 |
f |
[FUC]C:115 |
x,y,z |
1_555 |
3 |
1 |
292 |
19.3 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.086 |
53 |
|
[CA]A:117 |
1 |
1 |
85 |
f |
[FUC]A:1115 |
x,y,z |
1_555 |
3 |
1 |
286 |
15.2 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.086 |
54 |
|
[CA]D:117 |
1 |
1 |
85 |
f |
[FUC]D:1115 |
x,y,z |
1_555 |
4 |
1 |
288 |
15.0 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.086 |
| Average: |
18.2 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.086 |
| 33 |
55 |
|
[FUC]D:1115 |
4 |
1 |
288 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
5829 |
21.1 |
0.2 |
0.318 |
0 |
0 |
0 |
0.000 |
| 34 |
56 |
|
[CA]B:117 |
1 |
1 |
85 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
5765 |
17.6 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.055 |
57 |
|
[CA]C:117 |
1 |
1 |
85 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
5796 |
16.6 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.055 |
58 |
|
[CA]A:117 |
1 |
1 |
85 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
5790 |
14.2 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.055 |
59 |
|
[CA]D:117 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
5829 |
12.7 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.055 |
| Average: |
15.3 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.055 |
| 35 |
60 |
|
C |
3 |
2 |
5829 |
◊ |
[FUL]D:115 |
-x+1,y-1/2,-z-1/2 |
3_644 |
3 |
1 |
294 |
16.9 |
0.5 |
0.529 |
0 |
0 |
0 |
0.000 |
| 36 |
61 |
|
C |
3 |
2 |
5829 |
◊ |
[FUC]D:1115 |
-x+1,y-1/2,-z-1/2 |
3_644 |
3 |
1 |
288 |
16.8 |
0.5 |
0.519 |
0 |
0 |
0 |
0.000 |
| 37 |
62 |
|
[CA]A:116 |
1 |
1 |
85 |
f |
[FUL]A:115 |
x,y,z |
1_555 |
4 |
1 |
289 |
16.6 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.039 |
63 |
|
[CA]D:116 |
1 |
1 |
85 |
f |
[FUL]D:115 |
x,y,z |
1_555 |
4 |
1 |
294 |
16.4 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.039 |
| Average: |
16.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.039 |
| 38 |
64 |
|
[CA]A:117 |
1 |
1 |
85 |
f |
[FUL]A:115 |
x,y,z |
1_555 |
3 |
1 |
289 |
15.3 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.038 |
65 |
|
[CA]D:117 |
1 |
1 |
85 |
f |
[FUL]D:115 |
x,y,z |
1_555 |
4 |
1 |
294 |
15.1 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.038 |
| Average: |
15.2 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.038 |
| 39 |
66 |
|
[FUC]C:115 |
2 |
1 |
292 |
◊ |
[FUL]D:115 |
-x+1,y-1/2,-z-1/2 |
3_644 |
1 |
1 |
294 |
7.8 |
0.4 |
0.465 |
0 |
0 |
0 |
0.000 |
| 40 |
67 |
|
[FUC]C:115 |
2 |
1 |
292 |
◊ |
[FUC]D:1115 |
-x+1,y-1/2,-z-1/2 |
3_644 |
1 |
1 |
288 |
7.8 |
0.4 |
0.465 |
0 |
0 |
0 |
0.000 |
| 41 |
68 |
|
[CA]B:117 |
1 |
1 |
85 |
f |
[CA]B:116 |
x,y,z |
1_555 |
1 |
1 |
85 |
7.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.026 |
| 42 |
69 |
|
[CA]C:117 |
1 |
1 |
85 |
f |
[CA]C:116 |
x,y,z |
1_555 |
1 |
1 |
85 |
7.0 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.030 |
| 43 |
70 |
|
B |
2 |
1 |
5790 |
◊ |
D |
x-1/2,-y+3/2,-z |
4_465 |
2 |
1 |
5796 |
6.5 |
-0.2 |
0.475 |
0 |
0 |
0 |
0.000 |
| 44 |
71 |
|
[CA]D:117 |
1 |
1 |
85 |
f |
[CA]D:116 |
x,y,z |
1_555 |
1 |
1 |
85 |
5.4 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.023 |
| 45 |
72 |
|
[CA]A:117 |
1 |
1 |
85 |
f |
[CA]A:116 |
x,y,z |
1_555 |
1 |
1 |
85 |
5.4 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.020 |
| 46 |
73 |
|
A |
1 |
1 |
5765 |
◊ |
[FUC]B:115 |
x-1,y,z |
1_455 |
2 |
1 |
290 |
3.9 |
0.1 |
0.331 |
0 |
0 |
0 |
0.000 |
| 47 |
74 |
|
B |
1 |
1 |
5790 |
x |
B |
x-1/2,-y+3/2,-z |
4_465 |
1 |
1 |
5790 |
3.5 |
0.1 |
0.692 |
0 |
0 |
0 |
0.000 |
| 48 |
75 |
|
C |
1 |
1 |
5829 |
◊ |
[SO4]A:118 |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
185 |
2.7 |
-0.3 |
0.831 |
0 |
0 |
0 |
0.000 |
| 49 |
76 |
|
D |
2 |
1 |
5796 |
x |
D |
-x+2,y-1/2,-z-1/2 |
3_744 |
1 |
1 |
5796 |
2.7 |
0.0 |
0.617 |
0 |
0 |
0 |
0.000 |
| 50 |
77 |
|
[FUC]A:1115 |
1 |
1 |
286 |
◊ |
B |
x-1,y,z |
1_455 |
1 |
1 |
5790 |
0.4 |
-0.0 |
0.315 |
0 |
0 |
0 |
0.000 |
|