| ## |
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 |
77 |
27 |
11232 |
◊ |
A |
x,y,z |
1_555 |
81 |
28 |
11542 |
718.4 |
-0.8 |
0.663 |
9 |
11 |
0 |
0.000 |
2 |
|
B |
80 |
27 |
11339 |
◊ |
D |
x-1/2,y+1/2,z |
3_455 |
78 |
27 |
11243 |
710.8 |
0.3 |
0.681 |
10 |
10 |
0 |
0.000 |
| Average: |
714.6 |
-0.2 |
0.672 |
10 |
11 |
0 |
0.000 |
| 2 |
3 |
|
C |
70 |
17 |
11232 |
◊ |
A |
x-1/2,y-1/2,z |
3_445 |
73 |
18 |
11542 |
595.3 |
-0.9 |
0.643 |
4 |
2 |
0 |
0.000 |
4 |
|
D |
69 |
16 |
11243 |
◊ |
B |
x,y,z |
1_555 |
70 |
17 |
11339 |
589.5 |
-0.4 |
0.639 |
4 |
2 |
0 |
0.000 |
| Average: |
592.4 |
-0.7 |
0.641 |
4 |
2 |
0 |
0.000 |
| 3 |
5 |
|
D |
59 |
15 |
11243 |
◊ |
D |
-x,y,-z+1 |
2_556 |
58 |
15 |
11243 |
502.4 |
-2.9 |
0.401 |
2 |
0 |
0 |
0.000 |
| 4 |
6 |
|
B |
45 |
10 |
11339 |
◊ |
A |
x,y,z |
1_555 |
42 |
11 |
11542 |
397.6 |
-2.3 |
0.304 |
4 |
0 |
0 |
0.000 |
| 5 |
7 |
|
[EPE]B:269 |
14 |
1 |
401 |
f |
B |
x,y,z |
1_555 |
35 |
14 |
11339 |
209.4 |
5.0 |
0.145 |
5 |
0 |
0 |
0.000 |
| 6 |
8 |
|
[EPE]C:270 |
13 |
1 |
389 |
f |
C |
x,y,z |
1_555 |
35 |
14 |
11232 |
209.2 |
5.3 |
0.219 |
5 |
0 |
0 |
0.000 |
9 |
|
[EPE]D:271 |
12 |
1 |
393 |
f |
D |
x,y,z |
1_555 |
34 |
14 |
11243 |
202.9 |
4.9 |
0.194 |
5 |
0 |
0 |
0.000 |
10 |
|
[EPE]A:268 |
13 |
1 |
368 |
f |
A |
x,y,z |
1_555 |
32 |
13 |
11542 |
185.3 |
4.2 |
0.158 |
5 |
0 |
0 |
0.000 |
| Average: |
199.2 |
4.8 |
0.190 |
5 |
0 |
0 |
0.000 |
| 7 |
11 |
|
C |
19 |
8 |
11232 |
◊ |
A |
-x-1/2,y-1/2,-z |
4_445 |
21 |
7 |
11542 |
175.5 |
-1.4 |
0.369 |
1 |
0 |
0 |
0.000 |
| 8 |
12 |
|
D |
15 |
4 |
11243 |
◊ |
A |
x,y,z |
1_555 |
15 |
4 |
11542 |
126.5 |
-0.6 |
0.478 |
0 |
0 |
0 |
0.000 |
| 9 |
13 |
|
[GOL]C:274 |
6 |
1 |
220 |
f |
C |
x,y,z |
1_555 |
23 |
11 |
11232 |
110.0 |
-0.7 |
0.507 |
4 |
0 |
0 |
0.030 |
| 10 |
14 |
|
[GOL]A:272 |
6 |
1 |
219 |
f |
A |
x,y,z |
1_555 |
23 |
11 |
11542 |
109.1 |
-0.8 |
0.457 |
4 |
0 |
0 |
0.022 |
| 11 |
15 |
|
[GOL]B:273 |
6 |
1 |
218 |
f |
B |
x,y,z |
1_555 |
21 |
10 |
11339 |
108.6 |
-0.6 |
0.477 |
4 |
0 |
0 |
0.031 |
| 12 |
16 |
|
[EDO]D:282 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
9 |
11243 |
108.5 |
3.5 |
0.445 |
2 |
0 |
0 |
0.000 |
| 13 |
17 |
|
[EDO]A:278 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
17 |
9 |
11542 |
108.5 |
3.0 |
0.558 |
1 |
0 |
0 |
0.000 |
| 14 |
18 |
|
[GOL]D:275 |
6 |
1 |
221 |
f |
D |
x,y,z |
1_555 |
21 |
10 |
11243 |
106.7 |
-0.5 |
0.509 |
4 |
0 |
0 |
0.000 |
| 15 |
19 |
|
[EDO]B:289 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
19 |
7 |
11339 |
106.0 |
2.8 |
0.414 |
2 |
0 |
0 |
0.000 |
| 16 |
20 |
|
[EDO]A:277 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
18 |
7 |
11542 |
104.6 |
3.2 |
0.446 |
3 |
0 |
0 |
0.000 |
| 17 |
21 |
|
[EDO]A:287 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
19 |
7 |
11542 |
98.9 |
2.4 |
0.421 |
2 |
0 |
0 |
0.000 |
| 18 |
22 |
|
[EDO]D:284 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
21 |
7 |
11243 |
97.6 |
3.3 |
0.445 |
0 |
0 |
0 |
0.000 |
| 19 |
23 |
|
[EDO]D:280 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
8 |
11243 |
93.9 |
2.8 |
0.384 |
1 |
0 |
0 |
0.000 |
| 20 |
24 |
|
[EDO]D:291 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
4 |
11243 |
92.5 |
2.7 |
0.405 |
1 |
0 |
0 |
0.000 |
| 21 |
25 |
|
[EDO]A:276 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
15 |
6 |
11542 |
89.8 |
3.0 |
0.502 |
1 |
0 |
0 |
0.000 |
| 22 |
26 |
|
[EDO]C:286 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
12 |
7 |
11542 |
86.6 |
1.7 |
0.245 |
0 |
0 |
0 |
0.000 |
| 23 |
27 |
|
[EDO]D:281 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
15 |
6 |
11243 |
86.4 |
2.3 |
0.392 |
0 |
0 |
0 |
0.000 |
| 24 |
28 |
|
[EDO]C:288 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
13 |
7 |
11232 |
86.3 |
2.7 |
0.317 |
6 |
0 |
0 |
0.000 |
| 25 |
29 |
|
[EDO]B:290 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
11339 |
80.4 |
2.0 |
0.254 |
1 |
0 |
0 |
0.000 |
| 26 |
30 |
|
[EDO]D:285 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
14 |
5 |
11243 |
76.9 |
1.7 |
0.825 |
1 |
0 |
0 |
0.000 |
| 27 |
31 |
|
[EDO]A:293 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
11339 |
75.1 |
1.0 |
0.144 |
0 |
0 |
0 |
0.000 |
| 28 |
32 |
|
[EDO]D:285 |
3 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
11339 |
68.9 |
1.5 |
0.206 |
0 |
0 |
0 |
0.000 |
| 29 |
33 |
|
B |
9 |
4 |
11339 |
f |
[EDO]D:279 |
x-1/2,y+1/2,z |
3_455 |
4 |
1 |
185 |
61.7 |
1.5 |
0.640 |
1 |
0 |
0 |
0.000 |
| 30 |
34 |
|
[EDO]D:281 |
4 |
1 |
184 |
f |
D |
-x,y,-z+1 |
2_556 |
10 |
3 |
11243 |
61.4 |
0.6 |
0.513 |
1 |
0 |
0 |
0.000 |
| 31 |
35 |
|
D |
5 |
2 |
11243 |
◊ |
B |
-x,y,-z+1 |
2_556 |
8 |
4 |
11339 |
60.8 |
-1.1 |
0.161 |
0 |
0 |
0 |
0.000 |
| 32 |
36 |
|
[EDO]C:286 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
11 |
2 |
11232 |
57.1 |
2.0 |
0.279 |
0 |
0 |
0 |
0.000 |
| 33 |
37 |
|
[EDO]D:292 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
9 |
4 |
11243 |
56.5 |
1.3 |
0.664 |
1 |
0 |
0 |
0.000 |
| 34 |
38 |
|
[EDO]D:283 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
7 |
3 |
11243 |
55.7 |
1.6 |
0.766 |
1 |
0 |
0 |
0.000 |
| 35 |
39 |
|
C |
8 |
4 |
11232 |
f |
[EDO]A:276 |
x-1/2,y-1/2,z |
3_445 |
4 |
1 |
185 |
52.7 |
0.6 |
0.652 |
0 |
0 |
0 |
0.000 |
| 36 |
40 |
|
B |
9 |
4 |
11339 |
◊ |
[EDO]D:283 |
x-1/2,y+1/2,z |
3_455 |
3 |
1 |
185 |
52.3 |
1.5 |
0.268 |
1 |
0 |
0 |
0.000 |
| 37 |
41 |
|
B |
5 |
2 |
11339 |
◊ |
[EDO]D:292 |
x-1/2,y+1/2,z |
3_455 |
4 |
1 |
185 |
47.0 |
1.9 |
0.943 |
1 |
0 |
0 |
0.000 |
| 38 |
42 |
|
[EDO]A:293 |
3 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
5 |
2 |
11542 |
44.7 |
0.3 |
0.419 |
0 |
0 |
0 |
0.000 |
| 39 |
43 |
|
[EDO]D:280 |
2 |
1 |
185 |
f |
[EPE]D:271 |
x,y,z |
1_555 |
7 |
1 |
393 |
44.6 |
2.2 |
0.054 |
0 |
0 |
0 |
0.000 |
| 40 |
44 |
|
[EDO]D:279 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
11243 |
43.8 |
2.2 |
0.336 |
0 |
0 |
0 |
0.000 |
| 41 |
45 |
|
[GOL]B:273 |
4 |
1 |
218 |
f |
[EPE]B:269 |
x,y,z |
1_555 |
5 |
1 |
401 |
39.4 |
0.7 |
0.091 |
2 |
0 |
0 |
0.002 |
| 42 |
46 |
|
[GOL]C:274 |
4 |
1 |
220 |
f |
[EPE]C:270 |
x,y,z |
1_555 |
4 |
1 |
389 |
39.2 |
0.6 |
0.153 |
1 |
0 |
0 |
0.000 |
| 43 |
47 |
|
[GOL]D:275 |
4 |
1 |
221 |
f |
[EPE]D:271 |
x,y,z |
1_555 |
4 |
1 |
393 |
38.9 |
0.6 |
0.125 |
2 |
0 |
0 |
0.000 |
| 44 |
48 |
|
[EPE]C:270 |
4 |
1 |
389 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
11542 |
36.0 |
1.6 |
0.288 |
0 |
0 |
0 |
0.000 |
49 |
|
B |
3 |
1 |
11339 |
◊ |
[EPE]D:271 |
x-1/2,y+1/2,z |
3_455 |
4 |
1 |
393 |
32.5 |
1.4 |
0.261 |
0 |
0 |
0 |
0.000 |
50 |
|
[EPE]A:268 |
4 |
1 |
368 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
11232 |
24.8 |
0.9 |
0.213 |
0 |
0 |
0 |
0.000 |
| Average: |
31.1 |
1.3 |
0.254 |
0 |
0 |
0 |
0.000 |
| 45 |
51 |
|
[GOL]A:272 |
3 |
1 |
219 |
f |
[EPE]A:268 |
x,y,z |
1_555 |
4 |
1 |
368 |
35.0 |
0.9 |
0.165 |
3 |
0 |
0 |
0.004 |
| 46 |
52 |
|
[EPE]B:269 |
4 |
1 |
401 |
◊ |
D |
x-1/2,y+1/2,z |
3_455 |
3 |
1 |
11243 |
34.5 |
1.5 |
0.280 |
0 |
0 |
0 |
0.000 |
| 47 |
53 |
|
[EDO]D:283 |
3 |
1 |
185 |
◊ |
[EDO]D:279 |
x,y,z |
1_555 |
2 |
1 |
185 |
32.6 |
1.5 |
1.000 |
0 |
0 |
0 |
0.000 |
| 48 |
54 |
|
[CA]C:267 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
13 |
7 |
11232 |
29.8 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.085 |
55 |
|
[CA]B:267 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
11339 |
29.0 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.085 |
56 |
|
[CA]A:267 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
13 |
7 |
11542 |
28.9 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.085 |
57 |
|
[CA]D:267 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
13 |
7 |
11243 |
28.9 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.085 |
| Average: |
29.1 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.085 |
| 49 |
58 |
|
[GOL]C:274 |
2 |
1 |
220 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
11542 |
28.8 |
-0.6 |
0.396 |
0 |
0 |
0 |
0.000 |
| 50 |
59 |
|
[GOL]A:272 |
2 |
1 |
219 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
11232 |
28.6 |
-0.7 |
0.261 |
0 |
0 |
0 |
0.000 |
| 51 |
60 |
|
[GOL]B:273 |
2 |
1 |
218 |
◊ |
D |
x-1/2,y+1/2,z |
3_455 |
5 |
2 |
11243 |
27.9 |
-0.5 |
0.401 |
0 |
0 |
0 |
0.000 |
| 52 |
61 |
|
B |
5 |
2 |
11339 |
◊ |
[GOL]D:275 |
x-1/2,y+1/2,z |
3_455 |
2 |
1 |
221 |
27.8 |
-0.6 |
0.344 |
0 |
0 |
0 |
0.000 |
| 53 |
62 |
|
[EDO]D:292 |
2 |
1 |
185 |
f |
[EDO]D:283 |
x,y,z |
1_555 |
3 |
1 |
185 |
27.7 |
1.0 |
1.000 |
1 |
0 |
0 |
0.000 |
| 54 |
63 |
|
[GOL]B:273 |
4 |
1 |
218 |
f |
[CA]B:267 |
x,y,z |
1_555 |
1 |
1 |
85 |
22.1 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.045 |
64 |
|
[GOL]D:275 |
4 |
1 |
221 |
f |
[CA]D:267 |
x,y,z |
1_555 |
1 |
1 |
85 |
21.8 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.045 |
| Average: |
21.9 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.045 |
| 55 |
65 |
|
[EPE]D:271 |
3 |
1 |
393 |
f |
[CA]D:267 |
x,y,z |
1_555 |
1 |
1 |
85 |
21.7 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.031 |
66 |
|
[EPE]C:270 |
3 |
1 |
389 |
f |
[CA]C:267 |
x,y,z |
1_555 |
1 |
1 |
85 |
21.3 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.031 |
67 |
|
[EPE]A:268 |
3 |
1 |
368 |
f |
[CA]A:267 |
x,y,z |
1_555 |
1 |
1 |
85 |
20.5 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.031 |
| Average: |
21.2 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.031 |
| 56 |
68 |
|
[EDO]C:286 |
1 |
1 |
184 |
f |
[EDO]A:278 |
x,y,z |
1_555 |
3 |
1 |
184 |
21.6 |
0.7 |
1.000 |
1 |
0 |
0 |
0.000 |
| 57 |
69 |
|
[GOL]A:272 |
3 |
1 |
219 |
f |
[CA]A:267 |
x,y,z |
1_555 |
1 |
1 |
85 |
21.1 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.039 |
70 |
|
[GOL]C:274 |
3 |
1 |
220 |
f |
[CA]C:267 |
x,y,z |
1_555 |
1 |
1 |
85 |
20.8 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.039 |
| Average: |
21.0 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.039 |
| 58 |
71 |
|
[EPE]B:269 |
2 |
1 |
401 |
f |
[CA]B:267 |
x,y,z |
1_555 |
1 |
1 |
85 |
21.0 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.031 |
| 59 |
72 |
|
[EDO]A:277 |
1 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
2 |
1 |
11339 |
20.3 |
-0.1 |
0.445 |
0 |
0 |
0 |
0.000 |
| 60 |
73 |
|
[EDO]A:278 |
2 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
1 |
1 |
11232 |
8.6 |
0.4 |
0.931 |
0 |
0 |
0 |
0.000 |
|