| ## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
| NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
|
L |
170 |
51 |
11212 |
◊ |
H |
x,y,z |
1_555 |
161 |
46 |
12131 |
1458.5 |
-18.7 |
0.108 |
6 |
2 |
0 |
0.583 |
2 |
|
H |
74 |
20 |
12131 |
◊ |
G |
x,y,z |
1_555 |
74 |
23 |
16661 |
625.3 |
-2.4 |
0.595 |
6 |
5 |
0 |
0.000 |
3 |
|
L |
44 |
16 |
11212 |
◊ |
H |
-x,y-1/2,-z+1/2 |
3_545 |
50 |
17 |
12131 |
430.5 |
-1.3 |
0.602 |
2 |
0 |
0 |
0.000 |
4 |
|
G |
45 |
16 |
16661 |
x |
G |
x-1/2,-y+1/2,-z |
4_455 |
49 |
15 |
16661 |
414.7 |
-2.9 |
0.394 |
1 |
0 |
0 |
0.000 |
5 |
|
H |
37 |
10 |
12131 |
◊ |
G |
x-1/2,-y+1/2,-z |
4_455 |
40 |
14 |
16661 |
329.6 |
-0.7 |
0.431 |
1 |
0 |
0 |
0.000 |
6 |
|
L |
33 |
9 |
11212 |
◊ |
G |
x,y,z |
1_555 |
41 |
15 |
16661 |
323.3 |
0.8 |
0.723 |
2 |
0 |
0 |
0.000 |
7 |
|
[NAG]G:503 |
14 |
1 |
364 |
cf |
G |
x,y,z |
1_555 |
28 |
12 |
16661 |
234.7 |
6.6 |
0.519 |
0 |
0 |
0 |
0.000 |
8 |
|
[NAG]G:502 |
11 |
1 |
363 |
cf |
G |
x,y,z |
1_555 |
19 |
9 |
16661 |
167.2 |
5.4 |
0.616 |
0 |
0 |
0 |
0.000 |
9 |
|
[NAG]G:505 |
14 |
1 |
362 |
cf |
G |
x,y,z |
1_555 |
28 |
8 |
16661 |
161.7 |
3.9 |
0.358 |
2 |
0 |
0 |
0.000 |
10 |
|
[NAG]G:506 |
13 |
1 |
362 |
cf |
G |
x,y,z |
1_555 |
17 |
8 |
16661 |
157.5 |
4.8 |
0.417 |
2 |
0 |
0 |
0.000 |
11 |
|
[PEG]G:520 |
7 |
1 |
258 |
f |
G |
x,y,z |
1_555 |
22 |
13 |
16661 |
149.5 |
2.8 |
0.339 |
0 |
0 |
0 |
0.000 |
12 |
|
[NAG]G:510 |
12 |
1 |
355 |
cf |
G |
x,y,z |
1_555 |
20 |
9 |
16661 |
149.3 |
3.7 |
0.411 |
3 |
0 |
0 |
0.000 |
13 |
|
[NAG]G:511 |
11 |
1 |
349 |
cf |
G |
x,y,z |
1_555 |
15 |
8 |
16661 |
143.9 |
2.6 |
0.329 |
2 |
0 |
0 |
0.000 |
14 |
|
[NAG]G:509 |
11 |
1 |
360 |
cf |
G |
x,y,z |
1_555 |
17 |
8 |
16661 |
129.2 |
3.6 |
0.388 |
0 |
0 |
0 |
0.000 |
15 |
|
[PEG]G:521 |
7 |
1 |
248 |
◊ |
G |
x,y,z |
1_555 |
22 |
8 |
16661 |
127.5 |
5.5 |
0.633 |
0 |
0 |
0 |
0.000 |
16 |
|
[NAG]G:504 |
9 |
1 |
362 |
◊ |
L |
x,y,z |
1_555 |
20 |
8 |
11212 |
123.7 |
3.5 |
0.510 |
2 |
0 |
0 |
0.000 |
17 |
|
[EDO]G:518 |
4 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
18 |
8 |
16661 |
122.4 |
2.6 |
0.297 |
1 |
0 |
0 |
0.000 |
18 |
|
[NAG]G:512 |
10 |
1 |
358 |
cf |
G |
x,y,z |
1_555 |
20 |
7 |
16661 |
122.4 |
3.8 |
0.428 |
0 |
0 |
0 |
0.000 |
19 |
|
[EDO]H:303 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
17 |
8 |
12131 |
120.7 |
3.4 |
0.466 |
2 |
0 |
0 |
0.000 |
20 |
|
G |
18 |
7 |
16661 |
◊ |
[NAG]G:501 |
x-1/2,-y-1/2,-z |
4_445 |
9 |
1 |
346 |
117.8 |
1.4 |
0.229 |
0 |
0 |
0 |
0.000 |
21 |
|
[NAG]L:301 |
12 |
1 |
356 |
cf |
L |
x,y,z |
1_555 |
17 |
7 |
11212 |
117.3 |
2.8 |
0.281 |
0 |
0 |
0 |
0.000 |
22 |
|
[EDO]H:304 |
4 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
16 |
9 |
12131 |
112.9 |
3.8 |
0.547 |
1 |
0 |
0 |
0.000 |
23 |
|
[EDO]H:302 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
22 |
6 |
12131 |
112.5 |
3.6 |
0.539 |
1 |
0 |
0 |
0.000 |
24 |
|
[NAG]G:507 |
12 |
1 |
353 |
cf |
G |
x,y,z |
1_555 |
13 |
5 |
16661 |
108.4 |
2.5 |
0.294 |
0 |
0 |
0 |
0.000 |
25 |
|
[EDO]G:519 |
4 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
18 |
8 |
16661 |
101.0 |
3.4 |
0.491 |
1 |
0 |
0 |
0.000 |
26 |
|
[EDO]H:301 |
4 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
16 |
9 |
12131 |
100.3 |
3.7 |
0.543 |
0 |
0 |
0 |
0.000 |
27 |
|
[NAG]G:508 |
8 |
1 |
358 |
cf |
G |
x,y,z |
1_555 |
13 |
4 |
16661 |
95.1 |
2.7 |
0.469 |
0 |
0 |
0 |
0.000 |
28 |
|
[EDO]H:305 |
4 |
1 |
182 |
◊ |
H |
x,y,z |
1_555 |
16 |
7 |
12131 |
92.5 |
2.1 |
0.267 |
1 |
0 |
0 |
0.000 |
29 |
|
[NAG]G:504 |
9 |
1 |
362 |
cf |
G |
x,y,z |
1_555 |
10 |
4 |
16661 |
88.4 |
2.4 |
0.368 |
0 |
0 |
0 |
0.000 |
30 |
|
[NAG]G:501 |
9 |
1 |
346 |
cf |
G |
x,y,z |
1_555 |
9 |
2 |
16661 |
82.5 |
2.4 |
0.310 |
1 |
0 |
0 |
0.000 |
31 |
|
[EDO]G:517 |
4 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
15 |
7 |
16661 |
82.3 |
2.1 |
0.395 |
0 |
0 |
0 |
0.000 |
32 |
|
[NA]H:306 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
11 |
7 |
12131 |
82.0 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.302 |
33 |
|
[EDO]G:515 |
4 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
14 |
7 |
16661 |
80.2 |
2.5 |
0.466 |
2 |
0 |
0 |
0.000 |
34 |
|
[SO4]L:304 |
5 |
1 |
185 |
f |
L |
x,y,z |
1_555 |
18 |
7 |
11212 |
79.2 |
-12.0 |
0.689 |
0 |
0 |
0 |
0.713 |
35 |
|
[EDO]L:305 |
4 |
1 |
184 |
f |
L |
x,y,z |
1_555 |
11 |
4 |
11212 |
78.2 |
2.5 |
0.944 |
0 |
0 |
0 |
0.000 |
36 |
|
[NA]G:522 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
19 |
9 |
16661 |
77.6 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.000 |
37 |
|
[SO4]G:514 |
5 |
1 |
186 |
f |
G |
x-1/2,-y+1/2,-z |
4_455 |
11 |
6 |
16661 |
74.9 |
-10.6 |
0.758 |
0 |
0 |
0 |
0.000 |
38 |
|
[SO4]G:513 |
5 |
1 |
186 |
f |
G |
x,y,z |
1_555 |
10 |
4 |
16661 |
74.1 |
-10.9 |
0.693 |
2 |
0 |
0 |
0.000 |
39 |
|
[EDO]G:516 |
4 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
14 |
5 |
16661 |
69.5 |
1.4 |
0.240 |
1 |
0 |
0 |
0.000 |
40 |
|
[SO4]G:514 |
4 |
1 |
186 |
◊ |
G |
x,y,z |
1_555 |
11 |
4 |
16661 |
68.9 |
-7.9 |
0.862 |
1 |
0 |
0 |
0.000 |
41 |
|
[NAG]L:302 |
9 |
1 |
356 |
cf |
[NAG]L:301 |
x,y,z |
1_555 |
6 |
1 |
356 |
68.2 |
1.1 |
0.063 |
1 |
0 |
0 |
0.000 |
42 |
|
H |
10 |
4 |
12131 |
◊ |
[SO4]G:513 |
x-1/2,-y+1/2,-z |
4_455 |
5 |
1 |
186 |
68.1 |
-9.2 |
0.723 |
1 |
0 |
0 |
0.000 |
43 |
|
[SO4]L:304 |
5 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
11 |
4 |
12131 |
67.2 |
-9.6 |
0.787 |
1 |
0 |
0 |
0.270 |
44 |
|
[EDO]G:516 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
7 |
6 |
12131 |
62.7 |
1.2 |
0.219 |
0 |
0 |
0 |
0.000 |
45 |
|
[PEG]G:521 |
6 |
1 |
248 |
f |
G |
x-1/2,-y+1/2,-z |
4_455 |
9 |
3 |
16661 |
60.4 |
0.4 |
0.117 |
1 |
0 |
0 |
0.000 |
46 |
|
[BMA]L:303 |
6 |
1 |
294 |
cf |
[NAG]L:302 |
x,y,z |
1_555 |
4 |
1 |
356 |
60.0 |
1.9 |
0.162 |
0 |
0 |
0 |
0.000 |
47 |
|
[NAG]G:509 |
6 |
1 |
360 |
◊ |
G |
x-1/2,-y+1/2,-z |
4_455 |
9 |
3 |
16661 |
57.4 |
0.9 |
0.289 |
0 |
0 |
0 |
0.000 |
48 |
|
[NAG]G:505 |
4 |
1 |
362 |
◊ |
[NAG]G:501 |
x-1/2,-y-1/2,-z |
4_445 |
5 |
1 |
346 |
50.0 |
1.3 |
0.173 |
0 |
0 |
0 |
0.000 |
49 |
|
L |
5 |
3 |
11212 |
f |
[EDO]H:305 |
-x,y-1/2,-z+1/2 |
3_545 |
4 |
1 |
182 |
45.5 |
1.0 |
0.530 |
0 |
0 |
0 |
0.000 |
50 |
|
[NAG]G:508 |
3 |
1 |
358 |
◊ |
G |
x-1/2,-y-1/2,-z |
4_445 |
6 |
2 |
16661 |
44.1 |
1.5 |
0.516 |
0 |
0 |
0 |
0.000 |
51 |
|
[NA]G:523 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
9 |
6 |
16661 |
43.7 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.000 |
52 |
|
[EDO]G:515 |
3 |
1 |
184 |
f |
H |
x,y,z |
1_555 |
6 |
4 |
12131 |
38.9 |
0.7 |
0.181 |
0 |
0 |
0 |
0.000 |
53 |
|
[EDO]G:517 |
3 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
8 |
4 |
12131 |
37.5 |
0.5 |
0.721 |
0 |
0 |
0 |
0.000 |
54 |
|
[NAG]L:302 |
3 |
1 |
356 |
f |
L |
x,y,z |
1_555 |
5 |
3 |
11212 |
37.5 |
0.7 |
0.418 |
0 |
0 |
0 |
0.000 |
55 |
|
[NA]G:523 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
5 |
3 |
12131 |
34.3 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.000 |
56 |
|
[EDO]G:516 |
4 |
1 |
185 |
◊ |
[EDO]G:515 |
x,y,z |
1_555 |
4 |
1 |
184 |
34.0 |
1.6 |
1.000 |
0 |
0 |
0 |
0.000 |
57 |
|
[NAG]G:512 |
3 |
1 |
358 |
f |
[NAG]G:503 |
x,y,z |
1_555 |
5 |
1 |
364 |
30.6 |
0.8 |
0.146 |
0 |
0 |
0 |
0.000 |
58 |
|
G |
5 |
2 |
16661 |
f |
[EDO]G:519 |
x-1/2,-y+1/2,-z |
4_455 |
4 |
1 |
184 |
30.0 |
1.0 |
0.936 |
0 |
0 |
0 |
0.000 |
59 |
|
[NA]G:523 |
1 |
1 |
125 |
f |
[EDO]G:517 |
x,y,z |
1_555 |
3 |
1 |
184 |
28.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
60 |
|
G |
1 |
1 |
16661 |
◊ |
H |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
12131 |
26.6 |
0.0 |
0.481 |
0 |
0 |
0 |
0.000 |
61 |
|
[NAG]G:508 |
5 |
1 |
358 |
◊ |
H |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
2 |
12131 |
25.9 |
0.3 |
0.269 |
0 |
0 |
0 |
0.000 |
62 |
|
[PEG]G:520 |
3 |
1 |
258 |
◊ |
H |
x,y,z |
1_555 |
3 |
2 |
12131 |
24.5 |
0.7 |
0.379 |
0 |
0 |
0 |
0.000 |
63 |
|
G |
4 |
2 |
16661 |
◊ |
L |
-x+1/2,-y,z-1/2 |
2_554 |
4 |
2 |
11212 |
24.2 |
-0.2 |
0.422 |
0 |
0 |
0 |
0.000 |
64 |
|
L |
3 |
2 |
11212 |
f |
[EDO]H:301 |
-x,y-1/2,-z+1/2 |
3_545 |
2 |
1 |
184 |
21.9 |
0.8 |
0.881 |
0 |
0 |
0 |
0.000 |
65 |
|
[PEG]G:520 |
1 |
1 |
258 |
f |
[EDO]G:517 |
x,y,z |
1_555 |
3 |
1 |
184 |
21.7 |
0.7 |
0.655 |
0 |
0 |
0 |
0.000 |
66 |
|
[SO4]G:514 |
4 |
1 |
186 |
◊ |
[EDO]G:519 |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
184 |
16.3 |
-1.2 |
0.999 |
0 |
0 |
0 |
0.000 |
67 |
|
[NAG]G:506 |
3 |
1 |
362 |
◊ |
L |
-x+1/2,-y,z-1/2 |
2_554 |
3 |
2 |
11212 |
14.5 |
0.3 |
0.334 |
0 |
0 |
0 |
0.000 |
68 |
|
[EDO]H:302 |
2 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
3 |
2 |
16661 |
14.3 |
0.5 |
0.703 |
0 |
0 |
0 |
0.000 |
69 |
|
[EDO]H:304 |
3 |
1 |
184 |
f |
[EDO]H:303 |
x,y,z |
1_555 |
2 |
1 |
184 |
13.1 |
0.8 |
1.000 |
0 |
0 |
0 |
0.000 |
70 |
|
G |
3 |
2 |
16661 |
x |
G |
x-1/2,-y-1/2,-z |
4_445 |
2 |
1 |
16661 |
8.5 |
0.2 |
0.736 |
0 |
0 |
0 |
0.000 |
71 |
|
[NA]G:523 |
1 |
1 |
125 |
f |
[PEG]G:520 |
x,y,z |
1_555 |
1 |
1 |
258 |
7.6 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.000 |
72 |
|
L |
1 |
1 |
11212 |
x |
L |
x-1,y,z |
1_455 |
1 |
1 |
11212 |
5.9 |
-0.2 |
0.307 |
0 |
0 |
0 |
0.000 |
73 |
|
[PEG]G:521 |
1 |
1 |
248 |
◊ |
[EDO]G:517 |
x,y,z |
1_555 |
2 |
1 |
184 |
5.1 |
0.3 |
0.535 |
0 |
0 |
0 |
0.000 |
74 |
|
[NAG]G:505 |
1 |
1 |
362 |
◊ |
G |
x-1/2,-y-1/2,-z |
4_445 |
1 |
1 |
16661 |
3.8 |
-0.1 |
0.326 |
0 |
0 |
0 |
0.000 |
75 |
|
[NAG]G:504 |
1 |
1 |
362 |
f |
[NAG]G:502 |
x,y,z |
1_555 |
3 |
1 |
363 |
3.7 |
0.1 |
0.239 |
0 |
0 |
0 |
0.000 |
76 |
|
[NAG]G:511 |
1 |
1 |
349 |
f |
[NAG]G:507 |
x,y,z |
1_555 |
1 |
1 |
353 |
2.5 |
0.1 |
0.202 |
0 |
0 |
0 |
0.000 |
77 |
|
G |
1 |
1 |
16661 |
◊ |
H |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
12131 |
0.9 |
-0.0 |
0.589 |
0 |
0 |
0 |
0.000 |
78 |
|
[NAG]L:302 |
1 |
1 |
356 |
◊ |
L |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
11212 |
0.4 |
0.0 |
0.347 |
0 |
0 |
0 |
0.000 |
|