| ## |
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 |
|
D |
125 |
37 |
12132 |
◊ |
C |
x,y,z |
1_555 |
122 |
37 |
12115 |
1191.8 |
1.3 |
0.839 |
21 |
10 |
0 |
0.000 |
2 |
|
B |
118 |
36 |
12229 |
◊ |
A |
x,y,z |
1_555 |
116 |
38 |
12043 |
1136.1 |
0.9 |
0.806 |
20 |
12 |
0 |
0.000 |
| Average: |
1164.0 |
1.1 |
0.822 |
21 |
11 |
0 |
0.000 |
| 2 |
3 |
|
B |
53 |
19 |
12229 |
x |
B |
x-1,y,z |
1_455 |
43 |
15 |
12229 |
452.1 |
-1.4 |
0.544 |
3 |
0 |
0 |
0.000 |
4 |
|
D |
52 |
17 |
12132 |
x |
D |
x-1,y,z |
1_455 |
44 |
15 |
12132 |
428.5 |
-1.9 |
0.518 |
5 |
0 |
0 |
0.000 |
| Average: |
440.3 |
-1.6 |
0.531 |
4 |
0 |
0 |
0.000 |
| 3 |
5 |
|
A |
49 |
14 |
12043 |
◊ |
D |
x-1,y+1,z-1 |
1_464 |
44 |
13 |
12132 |
420.8 |
3.0 |
0.892 |
9 |
0 |
0 |
0.000 |
| 4 |
6 |
|
C |
44 |
13 |
12115 |
◊ |
B |
x,y,z |
1_555 |
42 |
14 |
12229 |
395.6 |
-2.5 |
0.425 |
6 |
0 |
0 |
0.000 |
| 5 |
7 |
|
B |
43 |
14 |
12229 |
◊ |
C |
x,y-1,z |
1_545 |
42 |
12 |
12115 |
389.8 |
2.5 |
0.864 |
8 |
0 |
0 |
0.000 |
| 6 |
8 |
|
[V50]C:302 |
23 |
1 |
505 |
f |
C |
x,y,z |
1_555 |
37 |
17 |
12115 |
297.6 |
0.1 |
0.422 |
13 |
0 |
0 |
0.015 |
9 |
|
[V50]B:302 |
23 |
1 |
506 |
f |
B |
x,y,z |
1_555 |
39 |
17 |
12229 |
293.0 |
-0.2 |
0.418 |
12 |
0 |
0 |
0.015 |
| Average: |
295.3 |
-0.0 |
0.420 |
13 |
0 |
0 |
0.015 |
| 7 |
10 |
|
[V50]A:302 |
22 |
1 |
507 |
f |
A |
x,y,z |
1_555 |
40 |
17 |
12043 |
293.2 |
-1.2 |
0.248 |
6 |
0 |
0 |
0.012 |
| 8 |
11 |
|
[V50]D:302 |
23 |
1 |
501 |
f |
D |
x,y,z |
1_555 |
38 |
17 |
12132 |
291.0 |
0.4 |
0.489 |
13 |
0 |
0 |
0.014 |
| 9 |
12 |
|
A |
29 |
10 |
12043 |
◊ |
D |
x-1,y,z-1 |
1_454 |
32 |
11 |
12132 |
288.7 |
-2.9 |
0.285 |
2 |
0 |
0 |
0.000 |
| 10 |
13 |
|
B |
37 |
11 |
12229 |
◊ |
C |
x-1,y-1,z |
1_445 |
27 |
9 |
12115 |
254.5 |
-1.1 |
0.509 |
0 |
0 |
0 |
0.000 |
14 |
|
D |
31 |
10 |
12132 |
◊ |
A |
x,y-1,z+1 |
1_546 |
25 |
9 |
12043 |
230.7 |
-1.0 |
0.520 |
0 |
0 |
0 |
0.000 |
| Average: |
242.6 |
-1.1 |
0.514 |
0 |
0 |
0 |
0.000 |
| 11 |
15 |
|
A |
29 |
13 |
12043 |
◊ |
C |
x-1,y,z-1 |
1_454 |
17 |
6 |
12115 |
212.1 |
-1.2 |
0.458 |
1 |
0 |
0 |
0.000 |
| 12 |
16 |
|
B |
24 |
6 |
12229 |
◊ |
C |
x-1,y,z |
1_455 |
27 |
9 |
12115 |
209.7 |
0.2 |
0.647 |
2 |
0 |
0 |
0.000 |
| 13 |
17 |
|
A |
19 |
6 |
12043 |
◊ |
D |
x,y,z-1 |
1_554 |
17 |
6 |
12132 |
176.0 |
-0.4 |
0.560 |
1 |
0 |
0 |
0.000 |
| 14 |
18 |
|
A |
16 |
8 |
12043 |
◊ |
C |
x,y,z-1 |
1_554 |
16 |
4 |
12115 |
134.5 |
-1.3 |
0.387 |
2 |
0 |
0 |
0.000 |
| 15 |
19 |
|
[PEG]A:303 |
6 |
1 |
261 |
f |
A |
x,y,z |
1_555 |
16 |
8 |
12043 |
129.4 |
3.7 |
0.440 |
2 |
0 |
0 |
0.000 |
| 16 |
20 |
|
[PEG]D:303 |
7 |
1 |
266 |
◊ |
D |
x,y,z |
1_555 |
19 |
7 |
12132 |
118.8 |
3.2 |
0.379 |
2 |
0 |
0 |
0.000 |
| 17 |
21 |
|
A |
8 |
2 |
12043 |
x |
A |
x-1,y,z |
1_455 |
19 |
6 |
12043 |
118.3 |
-0.5 |
0.507 |
1 |
0 |
0 |
0.000 |
22 |
|
C |
10 |
5 |
12115 |
x |
C |
x-1,y,z |
1_455 |
13 |
7 |
12115 |
94.7 |
-0.8 |
0.445 |
0 |
0 |
0 |
0.000 |
| Average: |
106.5 |
-0.7 |
0.476 |
1 |
0 |
0 |
0.000 |
| 18 |
23 |
|
D |
12 |
6 |
12132 |
◊ |
B |
x,y,z |
1_555 |
16 |
7 |
12229 |
112.5 |
0.0 |
0.613 |
0 |
0 |
0 |
0.000 |
| 19 |
24 |
|
[PEG]B:303 |
7 |
1 |
265 |
◊ |
C |
x-1,y-1,z |
1_445 |
12 |
6 |
12115 |
112.3 |
3.8 |
0.422 |
1 |
0 |
0 |
0.000 |
| 20 |
25 |
|
A |
17 |
4 |
12043 |
◊ |
C |
x-1,y,z |
1_455 |
13 |
5 |
12115 |
112.0 |
-1.1 |
0.417 |
2 |
0 |
0 |
0.000 |
| 21 |
26 |
|
[PEG]B:303 |
6 |
1 |
265 |
f |
B |
x,y,z |
1_555 |
20 |
6 |
12229 |
109.0 |
1.6 |
0.286 |
1 |
0 |
0 |
0.000 |
| 22 |
27 |
|
[EDO]A:305 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
17 |
9 |
12043 |
108.7 |
3.9 |
0.512 |
6 |
0 |
0 |
0.000 |
| 23 |
28 |
|
B |
10 |
4 |
12229 |
◊ |
D |
x-1,y,z |
1_455 |
8 |
3 |
12132 |
104.5 |
0.3 |
0.649 |
2 |
0 |
0 |
0.000 |
| 24 |
29 |
|
[EDO]A:306 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
12043 |
101.8 |
1.9 |
0.365 |
1 |
0 |
0 |
0.000 |
| 25 |
30 |
|
[EDO]C:303 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
20 |
10 |
12115 |
98.6 |
2.7 |
0.463 |
2 |
0 |
0 |
0.000 |
| 26 |
31 |
|
[EDO]A:304 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
21 |
10 |
12043 |
89.3 |
2.4 |
0.450 |
1 |
0 |
0 |
0.000 |
| 27 |
32 |
|
[EDO]D:304 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
19 |
10 |
12132 |
88.2 |
2.4 |
0.471 |
3 |
0 |
0 |
0.000 |
| 28 |
33 |
|
[EDO]B:304 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
18 |
10 |
12229 |
87.4 |
2.3 |
0.471 |
3 |
0 |
0 |
0.000 |
| 29 |
34 |
|
[EDO]B:306 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
12229 |
84.6 |
2.1 |
0.289 |
4 |
0 |
0 |
0.000 |
| 30 |
35 |
|
[EDO]B:307 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
12229 |
83.0 |
2.5 |
0.273 |
2 |
0 |
0 |
0.000 |
| 31 |
36 |
|
[EDO]B:308 |
4 |
1 |
182 |
◊ |
B |
x,y,z |
1_555 |
13 |
4 |
12229 |
81.9 |
1.8 |
0.258 |
3 |
0 |
0 |
0.000 |
| 32 |
37 |
|
[EDO]D:306 |
4 |
1 |
182 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
12132 |
79.7 |
3.3 |
0.333 |
2 |
0 |
0 |
0.000 |
| 33 |
38 |
|
[EDO]D:305 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
12132 |
76.8 |
3.3 |
0.341 |
1 |
0 |
0 |
0.000 |
| 34 |
39 |
|
[EDO]B:305 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
12229 |
74.2 |
3.1 |
0.343 |
2 |
0 |
0 |
0.000 |
| 35 |
40 |
|
B |
10 |
2 |
12229 |
f |
[EDO]B:307 |
x-1,y,z |
1_455 |
4 |
1 |
183 |
67.1 |
0.4 |
0.374 |
1 |
0 |
0 |
0.000 |
| 36 |
41 |
|
C |
7 |
4 |
12115 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
12043 |
57.5 |
-1.5 |
0.198 |
0 |
0 |
0 |
0.000 |
| 37 |
42 |
|
[PEG]A:303 |
5 |
1 |
261 |
f |
[V50]A:302 |
x,y,z |
1_555 |
8 |
1 |
507 |
49.4 |
0.9 |
0.184 |
1 |
0 |
0 |
0.000 |
| 38 |
43 |
|
B |
4 |
1 |
12229 |
◊ |
D |
x,y,z-1 |
1_554 |
6 |
3 |
12132 |
49.0 |
0.3 |
0.660 |
0 |
0 |
0 |
0.000 |
| 39 |
44 |
|
[EDO]D:306 |
4 |
1 |
182 |
f |
A |
x,y-1,z+1 |
1_546 |
4 |
2 |
12043 |
48.0 |
0.4 |
0.465 |
1 |
0 |
0 |
0.000 |
| 40 |
45 |
|
[EDO]C:303 |
3 |
1 |
183 |
f |
[V50]C:302 |
x,y,z |
1_555 |
10 |
1 |
505 |
43.7 |
1.6 |
0.244 |
0 |
0 |
0 |
0.000 |
| 41 |
46 |
|
[EDO]B:305 |
3 |
1 |
182 |
f |
[V50]B:302 |
x,y,z |
1_555 |
9 |
1 |
506 |
43.6 |
1.3 |
0.661 |
0 |
0 |
0 |
0.000 |
| 42 |
47 |
|
[EDO]A:304 |
4 |
1 |
183 |
f |
[PEG]A:303 |
x,y,z |
1_555 |
5 |
1 |
261 |
42.0 |
1.9 |
0.297 |
0 |
0 |
0 |
0.000 |
| 43 |
48 |
|
[EDO]B:304 |
3 |
1 |
182 |
f |
[V50]B:302 |
x,y,z |
1_555 |
10 |
1 |
506 |
41.5 |
1.5 |
0.243 |
0 |
0 |
0 |
0.000 |
| 44 |
49 |
|
[V50]D:302 |
11 |
1 |
501 |
f |
[EDO]D:304 |
x,y,z |
1_555 |
3 |
1 |
184 |
40.1 |
1.3 |
0.239 |
0 |
0 |
0 |
0.000 |
| 45 |
50 |
|
[V50]D:302 |
8 |
1 |
501 |
f |
[EDO]D:305 |
x,y,z |
1_555 |
2 |
1 |
184 |
38.1 |
0.8 |
0.660 |
1 |
0 |
0 |
0.000 |
| 46 |
51 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
12043 |
34.8 |
-25.4 |
0.000 |
0 |
0 |
0 |
0.075 |
52 |
|
[ZN]C:301 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
6 |
5 |
12115 |
32.8 |
-23.8 |
0.000 |
0 |
0 |
0 |
0.075 |
53 |
|
[ZN]B:301 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
5 |
12229 |
32.7 |
-23.2 |
0.000 |
0 |
0 |
0 |
0.075 |
54 |
|
[ZN]D:301 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
8 |
6 |
12132 |
32.7 |
-22.9 |
0.000 |
0 |
0 |
0 |
0.075 |
| Average: |
33.2 |
-23.8 |
0.000 |
0 |
0 |
0 |
0.075 |
| 47 |
55 |
|
[EDO]A:304 |
4 |
1 |
183 |
f |
[V50]A:302 |
x,y,z |
1_555 |
4 |
1 |
507 |
30.7 |
1.2 |
0.792 |
2 |
0 |
0 |
0.000 |
| 48 |
56 |
|
[V50]A:302 |
4 |
1 |
507 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.3 |
-14.2 |
0.000 |
0 |
0 |
0 |
0.042 |
| 49 |
57 |
|
[V50]B:302 |
4 |
1 |
506 |
f |
[ZN]B:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
29.6 |
-13.0 |
0.000 |
0 |
0 |
0 |
0.034 |
58 |
|
[V50]C:302 |
3 |
1 |
505 |
f |
[ZN]C:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
29.5 |
-13.0 |
0.000 |
0 |
0 |
0 |
0.034 |
| Average: |
29.5 |
-13.0 |
0.000 |
0 |
0 |
0 |
0.034 |
| 50 |
59 |
|
[V50]D:302 |
4 |
1 |
501 |
f |
[ZN]D:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
29.3 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.033 |
| 51 |
60 |
|
[EDO]B:305 |
3 |
1 |
182 |
f |
[EDO]B:304 |
x,y,z |
1_555 |
3 |
1 |
182 |
27.0 |
0.9 |
1.000 |
1 |
0 |
0 |
0.000 |
| 52 |
61 |
|
A |
5 |
1 |
12043 |
◊ |
B |
x-1,y,z |
1_455 |
3 |
1 |
12229 |
26.1 |
0.4 |
0.746 |
0 |
0 |
0 |
0.000 |
62 |
|
C |
2 |
1 |
12115 |
◊ |
D |
x-1,y,z |
1_455 |
3 |
1 |
12132 |
6.6 |
-0.0 |
0.520 |
0 |
0 |
0 |
0.000 |
| Average: |
16.3 |
0.2 |
0.633 |
0 |
0 |
0 |
0.000 |
| 53 |
63 |
|
[EDO]D:305 |
3 |
1 |
184 |
f |
[EDO]D:304 |
x,y,z |
1_555 |
3 |
1 |
184 |
24.2 |
0.8 |
1.000 |
1 |
0 |
0 |
0.000 |
| 54 |
64 |
|
[EDO]B:308 |
2 |
1 |
182 |
f |
C |
x-1,y-1,z |
1_445 |
2 |
1 |
12115 |
22.2 |
0.7 |
0.938 |
1 |
0 |
0 |
0.000 |
| 55 |
65 |
|
[EDO]B:306 |
2 |
1 |
185 |
◊ |
D |
x-1,y,z |
1_455 |
3 |
1 |
12132 |
21.9 |
0.9 |
0.904 |
0 |
0 |
0 |
0.000 |
| 56 |
66 |
|
[PEG]D:303 |
2 |
1 |
266 |
f |
D |
x-1,y,z |
1_455 |
2 |
2 |
12132 |
18.2 |
-0.4 |
0.164 |
0 |
0 |
0 |
0.000 |
| 57 |
67 |
|
[EDO]D:304 |
2 |
1 |
184 |
f |
[ZN]D:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.4 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.010 |
68 |
|
[EDO]B:304 |
2 |
1 |
182 |
f |
[ZN]B:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.3 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.010 |
| Average: |
10.3 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.010 |
| 58 |
69 |
|
[EDO]C:303 |
2 |
1 |
183 |
f |
[ZN]C:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.7 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.008 |
| 59 |
70 |
|
B |
1 |
1 |
12229 |
◊ |
D |
x-1,y,z-1 |
1_454 |
1 |
1 |
12132 |
8.0 |
0.0 |
0.458 |
0 |
0 |
0 |
0.000 |
| 60 |
71 |
|
[V50]B:302 |
2 |
1 |
506 |
◊ |
D |
x-1,y,z |
1_455 |
2 |
1 |
12132 |
5.4 |
-0.0 |
0.452 |
0 |
0 |
0 |
0.000 |
| 61 |
72 |
|
[EDO]A:304 |
1 |
1 |
183 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
0.9 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 62 |
73 |
|
D |
1 |
1 |
12132 |
◊ |
C |
x,y-1,z |
1_545 |
1 |
1 |
12115 |
0.3 |
-0.0 |
0.581 |
0 |
0 |
0 |
0.000 |
|