| ## |
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 |
131 |
34 |
11330 |
◊ |
A |
x,y,z |
1_555 |
130 |
35 |
11438 |
1287.2 |
-6.2 |
0.313 |
14 |
17 |
0 |
0.156 |
2 |
|
D |
131 |
34 |
11403 |
◊ |
B |
x,y,z |
1_555 |
133 |
35 |
11500 |
1267.5 |
-7.1 |
0.267 |
13 |
18 |
0 |
0.156 |
| Average: |
1277.4 |
-6.6 |
0.290 |
14 |
18 |
0 |
0.156 |
| 2 |
3 |
|
B |
61 |
17 |
11500 |
◊ |
C |
x,y,z-1 |
1_554 |
58 |
20 |
11330 |
578.4 |
-4.4 |
0.182 |
5 |
0 |
0 |
0.087 |
4 |
|
D |
56 |
20 |
11403 |
◊ |
A |
x,y,z |
1_555 |
60 |
16 |
11438 |
555.7 |
-5.6 |
0.150 |
6 |
0 |
0 |
0.087 |
| Average: |
567.0 |
-5.0 |
0.166 |
6 |
0 |
0 |
0.087 |
| 3 |
5 |
|
A |
50 |
18 |
11438 |
◊ |
C |
-x,y-1/2,-z+1 |
2_546 |
48 |
15 |
11330 |
387.6 |
2.1 |
0.731 |
3 |
1 |
0 |
0.000 |
6 |
|
D |
40 |
13 |
11403 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
38 |
15 |
11500 |
350.3 |
1.8 |
0.727 |
3 |
2 |
0 |
0.000 |
| Average: |
368.9 |
1.9 |
0.729 |
3 |
2 |
0 |
0.000 |
| 4 |
7 |
|
C |
36 |
10 |
11330 |
◊ |
A |
x-1,y,z |
1_455 |
39 |
13 |
11438 |
326.4 |
-3.7 |
0.228 |
5 |
0 |
0 |
0.055 |
| 5 |
8 |
|
D |
28 |
9 |
11403 |
x |
D |
-x,y-1/2,-z |
2_545 |
36 |
11 |
11403 |
278.9 |
-2.1 |
0.365 |
4 |
2 |
0 |
0.000 |
9 |
|
C |
30 |
10 |
11330 |
x |
C |
-x,y-1/2,-z+1 |
2_546 |
25 |
10 |
11330 |
236.5 |
-2.4 |
0.296 |
2 |
1 |
0 |
0.000 |
| Average: |
257.7 |
-2.2 |
0.331 |
3 |
2 |
0 |
0.000 |
| 6 |
10 |
|
B |
29 |
10 |
11500 |
◊ |
D |
x-1,y,z |
1_455 |
31 |
10 |
11403 |
272.9 |
-3.2 |
0.240 |
5 |
0 |
0 |
0.000 |
| 7 |
11 |
|
[AUC]E:1 |
5 |
1 |
233 |
f |
A |
x,y,z |
1_555 |
30 |
10 |
11438 |
144.9 |
1.9 |
0.519 |
0 |
0 |
0 |
0.000 |
| 8 |
12 |
|
[AUC]E:2 |
5 |
1 |
232 |
f |
B |
x,y,z |
1_555 |
26 |
10 |
11500 |
143.8 |
1.8 |
0.490 |
0 |
0 |
0 |
0.000 |
| 9 |
13 |
|
[AUC]E:3 |
5 |
1 |
228 |
◊ |
C |
x,y,z |
1_555 |
22 |
11 |
11330 |
132.8 |
1.5 |
0.459 |
0 |
0 |
0 |
0.000 |
| 10 |
14 |
|
[AUC]E:7 |
5 |
1 |
229 |
f |
D |
x,y,z |
1_555 |
23 |
11 |
11403 |
132.7 |
1.4 |
0.467 |
0 |
0 |
0 |
0.000 |
| 11 |
15 |
|
[EDO]E:33 |
4 |
1 |
190 |
f |
B |
x,y,z |
1_555 |
19 |
10 |
11500 |
123.9 |
3.7 |
0.584 |
3 |
0 |
0 |
0.000 |
| 12 |
16 |
|
[EDO]E:24 |
4 |
1 |
187 |
◊ |
C |
x,y,z |
1_555 |
17 |
8 |
11330 |
119.6 |
3.0 |
0.423 |
2 |
0 |
0 |
0.000 |
| 13 |
17 |
|
[AUC]E:6 |
5 |
1 |
229 |
f |
D |
x,y,z |
1_555 |
23 |
10 |
11403 |
118.0 |
1.2 |
0.444 |
0 |
0 |
0 |
0.000 |
| 14 |
18 |
|
[AUC]E:4 |
5 |
1 |
231 |
f |
C |
x,y,z |
1_555 |
24 |
10 |
11330 |
114.6 |
1.3 |
0.485 |
0 |
0 |
0 |
0.000 |
| 15 |
19 |
|
[AUC]E:8 |
5 |
1 |
230 |
◊ |
D |
x,y,z |
1_555 |
21 |
5 |
11403 |
114.2 |
0.7 |
0.368 |
0 |
0 |
0 |
0.000 |
| 16 |
20 |
|
[EDO]E:27 |
4 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
22 |
10 |
11500 |
112.2 |
2.6 |
0.394 |
1 |
0 |
0 |
0.000 |
| 17 |
21 |
|
[EDO]E:32 |
4 |
1 |
190 |
f |
A |
x,y,z |
1_555 |
17 |
8 |
11438 |
111.0 |
3.3 |
0.484 |
1 |
0 |
0 |
0.000 |
| 18 |
22 |
|
[EDO]E:34 |
4 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
17 |
8 |
11500 |
108.9 |
3.3 |
0.474 |
0 |
0 |
0 |
0.000 |
| 19 |
23 |
|
[SO4]E:13 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
15 |
8 |
11500 |
105.2 |
-16.1 |
0.760 |
5 |
0 |
0 |
0.184 |
| 20 |
24 |
|
[SO4]E:9 |
5 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
11438 |
104.6 |
-16.2 |
0.746 |
5 |
0 |
0 |
0.192 |
| 21 |
25 |
|
[EDO]E:25 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
16 |
9 |
11330 |
101.8 |
3.9 |
0.490 |
3 |
0 |
0 |
0.000 |
| 22 |
26 |
|
[AUC]E:5 |
5 |
1 |
230 |
◊ |
C |
x,y,z |
1_555 |
17 |
6 |
11330 |
99.8 |
0.5 |
0.316 |
0 |
0 |
0 |
0.000 |
| 23 |
27 |
|
[EDO]E:26 |
4 |
1 |
189 |
f |
B |
x,y,z |
1_555 |
16 |
7 |
11500 |
96.8 |
3.6 |
0.476 |
2 |
0 |
0 |
0.000 |
| 24 |
28 |
|
[SO4]E:19 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
14 |
8 |
11403 |
92.7 |
-14.2 |
0.796 |
6 |
0 |
0 |
0.176 |
| 25 |
29 |
|
[SO4]E:17 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
14 |
9 |
11330 |
92.4 |
-13.9 |
0.804 |
6 |
0 |
0 |
0.152 |
| 26 |
30 |
|
[SO4]E:15 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
11500 |
92.3 |
-13.9 |
0.671 |
0 |
0 |
0 |
0.139 |
| 27 |
31 |
|
[EDO]E:30 |
4 |
1 |
189 |
◊ |
A |
x,y,z |
1_555 |
17 |
7 |
11438 |
91.8 |
2.7 |
0.458 |
2 |
0 |
0 |
0.000 |
| 28 |
32 |
|
[SO4]E:16 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
18 |
7 |
11500 |
90.4 |
-13.2 |
0.711 |
2 |
0 |
0 |
0.142 |
| 29 |
33 |
|
[EDO]E:28 |
4 |
1 |
189 |
◊ |
D |
x,y,z |
1_555 |
18 |
7 |
11403 |
90.1 |
2.4 |
0.450 |
1 |
0 |
0 |
0.000 |
| 30 |
34 |
|
[SO4]E:23 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
19 |
7 |
11330 |
89.4 |
-12.8 |
0.717 |
1 |
0 |
0 |
0.122 |
| 31 |
35 |
|
[EDO]E:29 |
4 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
11500 |
88.3 |
3.2 |
0.327 |
3 |
0 |
0 |
0.000 |
| 32 |
36 |
|
[SO4]E:10 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
11438 |
87.9 |
-12.7 |
0.884 |
4 |
0 |
0 |
0.151 |
| 33 |
37 |
|
[EDO]E:31 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
16 |
6 |
11330 |
85.2 |
2.5 |
0.407 |
2 |
0 |
0 |
0.000 |
| 34 |
38 |
|
C |
15 |
5 |
11330 |
f |
[SO4]E:12 |
x-1,y,z |
1_455 |
5 |
1 |
188 |
82.7 |
-11.5 |
0.792 |
2 |
0 |
0 |
0.113 |
| 35 |
39 |
|
[SO4]E:14 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
11500 |
82.2 |
-11.8 |
0.667 |
3 |
0 |
0 |
0.131 |
| 36 |
40 |
|
[SO4]E:22 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
11438 |
73.5 |
-10.6 |
0.575 |
3 |
0 |
0 |
0.125 |
| 37 |
41 |
|
[AUC]E:8 |
5 |
1 |
230 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
8 |
4 |
11403 |
72.7 |
0.6 |
0.319 |
0 |
0 |
0 |
0.000 |
| 38 |
42 |
|
[SO4]E:21 |
5 |
1 |
188 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
11403 |
70.9 |
-9.6 |
0.705 |
3 |
0 |
0 |
0.114 |
| 39 |
43 |
|
C |
9 |
4 |
11330 |
◊ |
[AUC]E:5 |
-x,y-1/2,-z+1 |
2_546 |
5 |
1 |
230 |
70.1 |
0.5 |
0.304 |
0 |
0 |
0 |
0.000 |
| 40 |
44 |
|
[EDO]E:30 |
4 |
1 |
189 |
f |
C |
x,y,z |
1_555 |
10 |
3 |
11330 |
66.1 |
1.0 |
0.542 |
1 |
0 |
0 |
0.000 |
| 41 |
45 |
|
[EDO]E:35 |
4 |
1 |
190 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
11500 |
66.1 |
1.8 |
0.808 |
1 |
0 |
0 |
0.000 |
| 42 |
46 |
|
[SO4]E:23 |
5 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
10 |
3 |
11438 |
65.8 |
-8.4 |
0.794 |
2 |
0 |
0 |
0.078 |
| 43 |
47 |
|
[EDO]E:28 |
4 |
1 |
189 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
11500 |
64.8 |
1.1 |
0.610 |
0 |
0 |
0 |
0.000 |
| 44 |
48 |
|
[SO4]E:16 |
5 |
1 |
188 |
◊ |
D |
x,y,z |
1_555 |
10 |
3 |
11403 |
64.7 |
-8.5 |
0.593 |
1 |
0 |
0 |
0.090 |
| 45 |
49 |
|
D |
9 |
3 |
11403 |
◊ |
[SO4]E:15 |
-x,y-1/2,-z |
2_545 |
4 |
1 |
188 |
62.8 |
-7.9 |
0.773 |
2 |
0 |
0 |
0.010 |
| 46 |
50 |
|
[SO4]E:18 |
4 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
11330 |
55.8 |
-7.9 |
0.598 |
1 |
0 |
0 |
0.076 |
| 47 |
51 |
|
[SO4]E:12 |
5 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
11438 |
55.1 |
-6.8 |
0.518 |
0 |
0 |
0 |
0.062 |
| 48 |
52 |
|
[SO4]E:20 |
4 |
1 |
188 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
11403 |
55.0 |
-7.8 |
0.590 |
1 |
0 |
0 |
0.086 |
| 49 |
53 |
|
[SO4]E:11 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
11438 |
52.5 |
-5.3 |
0.926 |
2 |
0 |
0 |
0.065 |
| 50 |
54 |
|
[SO4]E:21 |
4 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
11438 |
44.0 |
-4.7 |
0.870 |
0 |
0 |
0 |
0.048 |
| 51 |
55 |
|
[AUC]E:7 |
4 |
1 |
229 |
f |
[AUC]E:6 |
x,y,z |
1_555 |
4 |
1 |
229 |
43.6 |
0.8 |
0.252 |
0 |
0 |
0 |
0.000 |
| 52 |
56 |
|
[AUC]E:4 |
5 |
1 |
231 |
◊ |
[AUC]E:3 |
x,y,z |
1_555 |
4 |
1 |
228 |
43.0 |
0.8 |
0.232 |
0 |
0 |
0 |
0.000 |
| 53 |
57 |
|
D |
4 |
3 |
11403 |
◊ |
[SO4]E:14 |
-x,y-1/2,-z |
2_545 |
4 |
1 |
188 |
41.2 |
-3.9 |
0.934 |
1 |
0 |
0 |
0.005 |
| 54 |
58 |
|
[SO4]E:19 |
3 |
1 |
187 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
11438 |
29.5 |
-3.5 |
0.863 |
0 |
0 |
0 |
0.037 |
| 55 |
59 |
|
[EDO]E:25 |
4 |
1 |
187 |
f |
[SO4]E:12 |
x-1,y,z |
1_455 |
4 |
1 |
188 |
29.2 |
-3.2 |
0.999 |
2 |
0 |
0 |
0.037 |
| 56 |
60 |
|
[EDO]E:31 |
3 |
1 |
186 |
◊ |
[AUC]E:5 |
x,y,z |
1_555 |
2 |
1 |
230 |
29.0 |
0.6 |
0.490 |
0 |
0 |
0 |
0.000 |
| 57 |
61 |
|
[EDO]E:24 |
2 |
1 |
187 |
f |
C |
-x,y-1/2,-z+1 |
2_546 |
4 |
2 |
11330 |
27.3 |
0.5 |
0.491 |
0 |
0 |
0 |
0.000 |
| 58 |
62 |
|
B |
2 |
1 |
11500 |
◊ |
[SO4]E:17 |
x,y,z-1 |
1_554 |
3 |
1 |
187 |
24.6 |
-3.1 |
0.896 |
1 |
0 |
0 |
0.000 |
| 59 |
63 |
|
C |
3 |
1 |
11330 |
f |
[EDO]E:31 |
-x,y-1/2,-z+1 |
2_546 |
2 |
1 |
186 |
24.0 |
-0.0 |
0.482 |
0 |
0 |
0 |
0.000 |
| 60 |
64 |
|
[SO4]E:20 |
4 |
1 |
188 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
11500 |
23.4 |
-1.9 |
0.951 |
0 |
0 |
0 |
0.019 |
| 61 |
65 |
|
A |
1 |
1 |
11438 |
◊ |
[EDO]E:31 |
-x,y-1/2,-z+1 |
2_546 |
4 |
1 |
186 |
22.6 |
0.6 |
0.948 |
1 |
0 |
0 |
0.000 |
| 62 |
66 |
|
[SO4]E:18 |
4 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
11438 |
22.0 |
-1.8 |
0.947 |
0 |
0 |
0 |
0.015 |
| 63 |
67 |
|
B |
2 |
1 |
11500 |
◊ |
[AUC]E:4 |
x,y,z-1 |
1_554 |
2 |
1 |
231 |
19.4 |
0.8 |
0.478 |
0 |
0 |
0 |
0.000 |
| 64 |
68 |
|
[EDO]E:25 |
2 |
1 |
187 |
◊ |
A |
x-1,y,z |
1_455 |
3 |
2 |
11438 |
12.6 |
0.2 |
0.759 |
0 |
0 |
0 |
0.000 |
| 65 |
69 |
|
[AUC]E:6 |
1 |
1 |
229 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
11438 |
11.8 |
-0.1 |
0.337 |
0 |
0 |
0 |
0.000 |
| 66 |
70 |
|
A |
1 |
1 |
11438 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
1 |
1 |
11500 |
4.0 |
-0.1 |
0.348 |
0 |
0 |
0 |
0.000 |
| 67 |
71 |
|
[AUC]E:8 |
2 |
1 |
230 |
f |
B |
-x,y-1/2,-z |
2_545 |
1 |
1 |
11500 |
3.7 |
0.1 |
0.423 |
0 |
0 |
0 |
0.000 |
| 68 |
72 |
|
[SO4]E:13 |
1 |
1 |
187 |
f |
[AUC]E:2 |
x,y,z |
1_555 |
1 |
1 |
232 |
2.7 |
-0.3 |
0.632 |
0 |
0 |
0 |
0.003 |
| 69 |
73 |
|
[SO4]E:17 |
1 |
1 |
187 |
f |
[AUC]E:4 |
x,y,z |
1_555 |
1 |
1 |
231 |
2.7 |
-0.4 |
0.632 |
0 |
0 |
0 |
0.003 |
| 70 |
74 |
|
[SO4]E:19 |
1 |
1 |
187 |
f |
[AUC]E:6 |
x,y,z |
1_555 |
1 |
1 |
229 |
2.6 |
-0.3 |
0.632 |
0 |
0 |
0 |
0.003 |
| 71 |
75 |
|
[SO4]E:9 |
1 |
1 |
188 |
f |
[AUC]E:1 |
x,y,z |
1_555 |
1 |
1 |
233 |
1.7 |
-0.2 |
0.632 |
0 |
0 |
0 |
0.002 |
| 72 |
76 |
|
A |
1 |
1 |
11438 |
f |
[AUC]E:5 |
-x,y-1/2,-z+1 |
2_546 |
1 |
1 |
230 |
0.6 |
0.0 |
0.520 |
0 |
0 |
0 |
0.000 |
| 73 |
77 |
|
B |
1 |
1 |
11500 |
f |
[AUC]E:3 |
x,y,z-1 |
1_554 |
1 |
1 |
228 |
0.2 |
-0.0 |
0.525 |
0 |
0 |
0 |
0.000 |
|