| ## |
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 |
133 |
39 |
14391 |
◊ |
A |
x,y,z |
1_555 |
147 |
44 |
14392 |
1493.5 |
-31.7 |
0.369 |
11 |
0 |
0 |
0.749 |
2 |
|
D |
130 |
39 |
14374 |
◊ |
C |
x,y,z |
1_555 |
149 |
44 |
14391 |
1490.2 |
-31.2 |
0.381 |
10 |
0 |
0 |
0.749 |
3 |
|
B |
149 |
45 |
14355 |
◊ |
A |
x,y,z |
1_555 |
133 |
39 |
14392 |
1488.5 |
-31.1 |
0.403 |
12 |
0 |
0 |
0.749 |
4 |
|
D |
146 |
44 |
14374 |
◊ |
B |
x,y,z |
1_555 |
135 |
39 |
14355 |
1479.2 |
-30.9 |
0.402 |
10 |
0 |
0 |
0.749 |
| Average: |
1487.8 |
-31.2 |
0.389 |
11 |
0 |
0 |
0.749 |
| 2 |
5 |
|
[PX4]D:1302 |
19 |
1 |
588 |
f |
D |
x,y,z |
1_555 |
46 |
12 |
14374 |
265.4 |
-3.5 |
0.318 |
0 |
0 |
0 |
0.033 |
| 3 |
6 |
|
D |
24 |
7 |
14374 |
◊ |
D |
-x+3,y,-z+3 |
2_858 |
25 |
7 |
14374 |
264.4 |
-2.5 |
0.816 |
1 |
0 |
0 |
0.000 |
7 |
|
C |
24 |
7 |
14391 |
◊ |
B |
-x+5/2,y-1/2,-z+3 |
4_748 |
24 |
7 |
14355 |
260.4 |
-2.5 |
0.806 |
1 |
0 |
0 |
0.000 |
8 |
|
A |
26 |
7 |
14392 |
◊ |
A |
-x+2,y,-z+3 |
2_758 |
25 |
7 |
14392 |
260.3 |
-2.4 |
0.839 |
1 |
0 |
0 |
0.000 |
| Average: |
261.7 |
-2.4 |
0.820 |
1 |
0 |
0 |
0.000 |
| 4 |
9 |
|
[PX4]C:1302 |
18 |
1 |
578 |
f |
C |
x,y,z |
1_555 |
45 |
12 |
14391 |
263.2 |
-2.9 |
0.401 |
0 |
0 |
0 |
0.034 |
| 5 |
10 |
|
[PX4]B:1302 |
18 |
1 |
569 |
f |
B |
x,y,z |
1_555 |
40 |
11 |
14355 |
243.6 |
-1.9 |
0.459 |
0 |
0 |
0 |
0.030 |
11 |
|
[PX4]C:1304 |
18 |
1 |
570 |
f |
A |
x,y,z |
1_555 |
41 |
11 |
14392 |
242.9 |
-2.5 |
0.386 |
0 |
0 |
0 |
0.030 |
| Average: |
243.3 |
-2.2 |
0.423 |
0 |
0 |
0 |
0.030 |
| 6 |
12 |
|
[PX4]D:1302 |
17 |
1 |
588 |
◊ |
B |
x,y,z |
1_555 |
20 |
6 |
14355 |
149.5 |
-0.1 |
0.467 |
0 |
0 |
0 |
0.000 |
| 7 |
13 |
|
[PX4]C:1302 |
18 |
1 |
578 |
◊ |
D |
x,y,z |
1_555 |
20 |
6 |
14374 |
146.8 |
-0.6 |
0.437 |
1 |
0 |
0 |
0.005 |
| 8 |
14 |
|
[PX4]B:1301 |
10 |
1 |
299 |
f |
B |
x,y,z |
1_555 |
23 |
9 |
14355 |
137.6 |
-0.8 |
0.458 |
0 |
0 |
0 |
0.009 |
| 9 |
15 |
|
[PX4]C:1304 |
14 |
1 |
570 |
◊ |
C |
x,y,z |
1_555 |
17 |
4 |
14391 |
132.3 |
-1.1 |
0.382 |
1 |
0 |
0 |
0.015 |
16 |
|
[PX4]B:1302 |
18 |
1 |
569 |
◊ |
A |
x,y,z |
1_555 |
19 |
6 |
14392 |
129.7 |
-1.3 |
0.378 |
0 |
0 |
0 |
0.015 |
| Average: |
131.0 |
-1.2 |
0.380 |
1 |
0 |
0 |
0.015 |
| 10 |
17 |
|
[PX4]C:1301 |
10 |
1 |
296 |
f |
C |
x,y,z |
1_555 |
21 |
8 |
14391 |
131.0 |
-1.2 |
0.405 |
0 |
0 |
0 |
0.015 |
18 |
|
[PX4]A:1301 |
9 |
1 |
295 |
f |
A |
x,y,z |
1_555 |
21 |
9 |
14392 |
130.7 |
-1.3 |
0.432 |
0 |
0 |
0 |
0.015 |
| Average: |
130.8 |
-1.2 |
0.419 |
0 |
0 |
0 |
0.015 |
| 11 |
19 |
|
[PX4]D:1301 |
10 |
1 |
300 |
f |
D |
x,y,z |
1_555 |
20 |
8 |
14374 |
128.2 |
-1.0 |
0.418 |
0 |
0 |
0 |
0.010 |
| 12 |
20 |
|
[PX4]B:1303 |
6 |
1 |
272 |
f |
B |
x,y,z |
1_555 |
19 |
6 |
14355 |
124.7 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.060 |
21 |
|
[PX4]A:1302 |
6 |
1 |
271 |
f |
A |
x,y,z |
1_555 |
19 |
6 |
14392 |
120.1 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.060 |
22 |
|
[PX4]C:1303 |
6 |
1 |
270 |
f |
C |
x,y,z |
1_555 |
19 |
6 |
14391 |
113.5 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.060 |
| Average: |
119.5 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.060 |
| 13 |
23 |
|
[PX4]D:1303 |
6 |
1 |
274 |
f |
D |
x,y,z |
1_555 |
19 |
6 |
14374 |
117.5 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.036 |
| 14 |
24 |
|
A |
16 |
5 |
14392 |
◊ |
A |
-x+2,y,-z+2 |
2_757 |
16 |
5 |
14392 |
117.5 |
-1.4 |
0.806 |
0 |
0 |
0 |
0.000 |
25 |
|
C |
14 |
5 |
14391 |
◊ |
B |
-x+2,y,-z+2 |
2_757 |
13 |
5 |
14355 |
114.2 |
-1.2 |
0.781 |
0 |
0 |
0 |
0.000 |
26 |
|
D |
14 |
5 |
14374 |
◊ |
D |
-x+2,y,-z+2 |
2_757 |
14 |
5 |
14374 |
111.4 |
-1.4 |
0.766 |
0 |
0 |
0 |
0.000 |
| Average: |
114.3 |
-1.3 |
0.784 |
0 |
0 |
0 |
0.000 |
| 15 |
27 |
|
[PX4]C:1305 |
8 |
1 |
301 |
f |
C |
x,y,z |
1_555 |
15 |
6 |
14391 |
100.9 |
-0.4 |
0.470 |
1 |
0 |
0 |
0.009 |
| 16 |
28 |
|
[PX4]A:1303 |
8 |
1 |
300 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
14392 |
96.7 |
-0.3 |
0.481 |
1 |
0 |
0 |
0.009 |
| 17 |
29 |
|
[PX4]D:1304 |
8 |
1 |
306 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
14374 |
96.0 |
-0.8 |
0.438 |
3 |
0 |
0 |
0.021 |
| 18 |
30 |
|
[PX4]B:1304 |
8 |
1 |
305 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
14355 |
95.0 |
-0.9 |
0.421 |
2 |
0 |
0 |
0.022 |
| 19 |
31 |
|
[PX4]D:1303 |
4 |
1 |
274 |
◊ |
B |
x,y,z |
1_555 |
13 |
5 |
14355 |
81.0 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.013 |
| 20 |
32 |
|
[PX4]A:1302 |
6 |
1 |
271 |
◊ |
C |
x,y,z |
1_555 |
9 |
5 |
14391 |
79.3 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.013 |
| 21 |
33 |
|
[PX4]B:1303 |
5 |
1 |
272 |
◊ |
A |
x,y,z |
1_555 |
12 |
4 |
14392 |
76.8 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.023 |
34 |
|
[PX4]C:1303 |
5 |
1 |
270 |
◊ |
D |
x,y,z |
1_555 |
10 |
5 |
14374 |
71.5 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.023 |
| Average: |
74.1 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.023 |
| 22 |
35 |
|
C |
7 |
2 |
14391 |
◊ |
A |
-x+2,y,-z+2 |
2_757 |
7 |
2 |
14392 |
66.7 |
-0.4 |
0.785 |
0 |
0 |
0 |
0.000 |
36 |
|
D |
7 |
2 |
14374 |
◊ |
B |
-x+2,y,-z+2 |
2_757 |
7 |
2 |
14355 |
64.0 |
-0.4 |
0.780 |
0 |
0 |
0 |
0.000 |
| Average: |
65.4 |
-0.4 |
0.783 |
0 |
0 |
0 |
0.000 |
| 23 |
37 |
|
[PX4]A:1303 |
9 |
1 |
300 |
◊ |
C |
x,y,z |
1_555 |
9 |
3 |
14391 |
61.3 |
0.4 |
0.512 |
0 |
0 |
0 |
0.000 |
| 24 |
38 |
|
[PX4]B:1304 |
9 |
1 |
305 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
14392 |
58.9 |
0.4 |
0.492 |
0 |
0 |
0 |
0.000 |
| 25 |
39 |
|
[PX4]C:1305 |
7 |
1 |
301 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
14374 |
57.9 |
0.2 |
0.521 |
0 |
0 |
0 |
0.000 |
| 26 |
40 |
|
[PX4]D:1304 |
8 |
1 |
306 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
14355 |
56.0 |
0.1 |
0.491 |
0 |
0 |
0 |
0.000 |
| 27 |
41 |
|
[PX4]A:1301 |
5 |
1 |
295 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
14355 |
33.4 |
0.1 |
0.350 |
0 |
0 |
0 |
0.000 |
42 |
|
[PX4]C:1301 |
3 |
1 |
296 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
14392 |
27.4 |
0.1 |
0.180 |
0 |
0 |
0 |
0.000 |
| Average: |
30.4 |
0.1 |
0.265 |
0 |
0 |
0 |
0.000 |
| 28 |
43 |
|
[PX4]D:1301 |
4 |
1 |
300 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
14391 |
28.7 |
0.1 |
0.353 |
0 |
0 |
0 |
0.000 |
| 29 |
44 |
|
[PX4]B:1301 |
4 |
1 |
299 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
14374 |
28.1 |
0.1 |
0.197 |
0 |
0 |
0 |
0.000 |
| 30 |
45 |
|
B |
5 |
2 |
14355 |
◊ |
A |
-x+2,y,-z+2 |
2_757 |
3 |
2 |
14392 |
21.4 |
-0.6 |
0.580 |
0 |
0 |
0 |
0.000 |
46 |
|
D |
5 |
2 |
14374 |
◊ |
C |
-x+2,y,-z+2 |
2_757 |
4 |
2 |
14391 |
21.2 |
-0.6 |
0.645 |
0 |
0 |
0 |
0.000 |
| Average: |
21.3 |
-0.6 |
0.613 |
0 |
0 |
0 |
0.000 |
| 31 |
47 |
|
[CA]C:1306 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
14391 |
20.2 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.047 |
48 |
|
[CA]C:1306 |
1 |
1 |
85 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
14392 |
18.0 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.047 |
49 |
|
[CA]C:1306 |
1 |
1 |
85 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
14374 |
17.7 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.047 |
50 |
|
[CA]C:1306 |
1 |
1 |
85 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
14355 |
16.0 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.047 |
| Average: |
18.0 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.047 |
| 32 |
51 |
|
[CA]A:1304 |
1 |
1 |
85 |
◊ |
A |
x,y,z |
1_555 |
4 |
3 |
14392 |
17.6 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.044 |
52 |
|
[CA]A:1304 |
1 |
1 |
85 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
14355 |
17.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.044 |
53 |
|
[CA]A:1304 |
1 |
1 |
85 |
◊ |
D |
x,y,z |
1_555 |
4 |
3 |
14374 |
16.9 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.044 |
54 |
|
[CA]A:1304 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
4 |
3 |
14391 |
16.6 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.044 |
| Average: |
17.2 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.044 |
| 33 |
55 |
|
[CA]A:1306 |
1 |
1 |
85 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
14392 |
12.9 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.029 |
56 |
|
[CA]A:1306 |
1 |
1 |
85 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
14355 |
11.8 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.029 |
57 |
|
[CA]A:1306 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
14391 |
11.0 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.029 |
58 |
|
[CA]A:1306 |
1 |
1 |
85 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
14374 |
9.7 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.029 |
| Average: |
11.4 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.029 |
| 34 |
59 |
|
[PX4]C:1303 |
1 |
1 |
270 |
◊ |
[PX4]A:1302 |
x,y,z |
1_555 |
2 |
1 |
271 |
12.1 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.002 |
| 35 |
60 |
|
[CA]A:1305 |
1 |
1 |
85 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
14355 |
11.6 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.030 |
61 |
|
[CA]A:1305 |
1 |
1 |
85 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
14392 |
11.4 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.030 |
62 |
|
[CA]A:1305 |
1 |
1 |
85 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
14374 |
10.6 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.030 |
63 |
|
[CA]A:1305 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
14391 |
9.3 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.030 |
| Average: |
10.7 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.030 |
| 36 |
64 |
|
[CA]C:1307 |
1 |
1 |
85 |
f |
[CA]A:1306 |
x,y,z |
1_555 |
1 |
1 |
85 |
11.6 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.033 |
| 37 |
65 |
|
[PX4]B:1302 |
2 |
1 |
569 |
◊ |
[PX4]D:1304 |
x,y,z |
1_555 |
2 |
1 |
306 |
10.7 |
0.5 |
0.429 |
0 |
0 |
0 |
0.000 |
| 38 |
66 |
|
[CA]C:1306 |
1 |
1 |
85 |
f |
[CA]A:1306 |
x,y,z |
1_555 |
1 |
1 |
85 |
10.1 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.029 |
| 39 |
67 |
|
[CA]A:1305 |
1 |
1 |
85 |
f |
[CA]A:1304 |
x,y,z |
1_555 |
1 |
1 |
85 |
8.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.025 |
| 40 |
68 |
|
[PX4]D:1303 |
1 |
1 |
274 |
◊ |
[PX4]B:1303 |
x,y,z |
1_555 |
1 |
1 |
272 |
8.1 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.001 |
| 41 |
69 |
|
[PX4]D:1303 |
1 |
1 |
274 |
◊ |
[PX4]C:1303 |
x,y,z |
1_555 |
1 |
1 |
270 |
7.8 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.001 |
| 42 |
70 |
|
[PX4]B:1303 |
1 |
1 |
272 |
◊ |
[PX4]A:1302 |
x,y,z |
1_555 |
1 |
1 |
271 |
7.3 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.001 |
| 43 |
71 |
|
[PX4]C:1304 |
2 |
1 |
570 |
◊ |
[PX4]B:1304 |
x,y,z |
1_555 |
1 |
1 |
305 |
7.3 |
0.3 |
0.328 |
0 |
0 |
0 |
0.000 |
| 44 |
72 |
|
[CA]C:1306 |
1 |
1 |
85 |
f |
[CA]A:1304 |
x,y,z |
1_555 |
1 |
1 |
85 |
4.4 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.013 |
| 45 |
73 |
|
[PX4]C:1302 |
1 |
1 |
578 |
◊ |
[PX4]A:1303 |
x,y,z |
1_555 |
1 |
1 |
300 |
3.7 |
0.1 |
0.293 |
0 |
0 |
0 |
0.000 |
| 46 |
74 |
|
[PX4]D:1302 |
1 |
1 |
588 |
◊ |
[PX4]C:1305 |
x,y,z |
1_555 |
1 |
1 |
301 |
2.1 |
0.0 |
0.293 |
0 |
0 |
0 |
0.000 |
| 47 |
75 |
|
D |
1 |
1 |
14374 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
14392 |
0.7 |
-0.1 |
0.576 |
0 |
0 |
0 |
0.000 |
|