| ## |
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 |
|
B |
134 |
40 |
14613 |
◊ |
A |
x,y,z |
1_555 |
156 |
45 |
15052 |
1513.1 |
-36.1 |
0.250 |
9 |
0 |
0 |
0.354 |
2 |
|
B |
155 |
44 |
14613 |
◊ |
A |
-x+1,-y,z |
2_655 |
136 |
40 |
15052 |
1495.9 |
-36.0 |
0.275 |
8 |
0 |
0 |
0.354 |
| Average: |
1504.5 |
-36.0 |
0.262 |
9 |
0 |
0 |
0.354 |
| 2 |
3 |
|
B |
45 |
12 |
14613 |
◊ |
A |
-x+1/2,y-1/2,-z+5/2 |
7_547 |
49 |
17 |
15052 |
486.1 |
-5.9 |
0.845 |
7 |
0 |
0 |
0.000 |
| 3 |
4 |
|
[PX4]B:2308 |
38 |
1 |
1040 |
f |
B |
x,y,z |
1_555 |
60 |
18 |
14613 |
479.7 |
-6.2 |
0.550 |
2 |
0 |
0 |
0.071 |
5 |
|
[PX4]A:1303 |
39 |
1 |
1022 |
f |
A |
x,y,z |
1_555 |
60 |
17 |
15052 |
474.9 |
-7.0 |
0.408 |
4 |
0 |
0 |
0.071 |
| Average: |
477.3 |
-6.6 |
0.479 |
3 |
0 |
0 |
0.071 |
| 4 |
6 |
|
[PX4]B:2305 |
33 |
1 |
938 |
f |
B |
x,y,z |
1_555 |
47 |
13 |
14613 |
404.4 |
0.1 |
0.480 |
0 |
0 |
0 |
0.000 |
| 5 |
7 |
|
[PX4]B:2301 |
30 |
1 |
975 |
◊ |
A |
-x+1,-y,z |
2_655 |
44 |
14 |
15052 |
389.3 |
-0.8 |
0.527 |
0 |
0 |
0 |
0.004 |
| 6 |
8 |
|
[PX4]B:2306 |
29 |
1 |
875 |
f |
A |
x,y,z |
1_555 |
57 |
17 |
15052 |
372.9 |
-4.1 |
0.289 |
1 |
0 |
0 |
0.020 |
| 7 |
9 |
|
[PX4]B:2304 |
30 |
1 |
892 |
f |
B |
x,y,z |
1_555 |
53 |
15 |
14613 |
370.9 |
-2.7 |
0.277 |
1 |
0 |
0 |
0.014 |
| 8 |
10 |
|
[PX4]A:1309 |
22 |
1 |
945 |
◊ |
A |
x,y,z |
1_555 |
40 |
12 |
15052 |
278.6 |
-1.7 |
0.678 |
1 |
0 |
0 |
0.010 |
| 9 |
11 |
|
[PX4]A:1309 |
30 |
1 |
945 |
f |
B |
x,y,z |
1_555 |
32 |
8 |
14613 |
270.5 |
-3.6 |
0.470 |
1 |
0 |
0 |
0.018 |
| 10 |
12 |
|
[PX4]A:1301 |
23 |
1 |
913 |
f |
B |
-x+1,-y,z |
2_655 |
40 |
12 |
14613 |
269.9 |
-2.9 |
0.714 |
1 |
0 |
0 |
0.015 |
| 11 |
13 |
|
[PX4]A:1301 |
29 |
1 |
913 |
◊ |
A |
x,y,z |
1_555 |
32 |
8 |
15052 |
269.7 |
-2.9 |
0.577 |
0 |
0 |
0 |
0.013 |
| 12 |
14 |
|
[PX4]B:2309 |
19 |
1 |
616 |
f |
A |
-x+1,-y,z |
2_655 |
29 |
7 |
15052 |
239.1 |
-3.6 |
0.403 |
0 |
0 |
0 |
0.028 |
15 |
|
[PX4]B:2303 |
21 |
1 |
613 |
f |
B |
x,y,z |
1_555 |
29 |
7 |
14613 |
230.6 |
-2.7 |
0.510 |
0 |
0 |
0 |
0.028 |
| Average: |
234.8 |
-3.2 |
0.457 |
0 |
0 |
0 |
0.028 |
| 13 |
16 |
|
[PX4]B:2309 |
19 |
1 |
616 |
◊ |
B |
x,y,z |
1_555 |
28 |
11 |
14613 |
232.5 |
-2.8 |
0.456 |
0 |
0 |
0 |
0.027 |
17 |
|
[PX4]B:2303 |
20 |
1 |
613 |
◊ |
A |
x,y,z |
1_555 |
28 |
12 |
15052 |
228.5 |
-3.2 |
0.440 |
0 |
0 |
0 |
0.027 |
| Average: |
230.5 |
-3.0 |
0.448 |
0 |
0 |
0 |
0.027 |
| 14 |
18 |
|
[1N7]A:1305 |
16 |
1 |
565 |
f |
A |
x,y,z |
1_555 |
23 |
10 |
15052 |
225.6 |
3.9 |
0.709 |
0 |
0 |
0 |
0.000 |
| 15 |
19 |
|
[PX4]B:2304 |
23 |
1 |
892 |
◊ |
A |
-x+1,-y,z |
2_655 |
24 |
6 |
15052 |
216.2 |
1.7 |
0.477 |
1 |
0 |
0 |
0.000 |
| 16 |
20 |
|
[1N7]B:2311 |
15 |
1 |
537 |
◊ |
B |
x,y,z |
1_555 |
22 |
9 |
14613 |
211.7 |
2.9 |
0.732 |
0 |
0 |
0 |
0.000 |
| 17 |
21 |
|
[PX4]B:2306 |
23 |
1 |
875 |
◊ |
B |
x,y,z |
1_555 |
25 |
6 |
14613 |
202.9 |
0.8 |
0.509 |
1 |
0 |
0 |
0.000 |
| 18 |
22 |
|
[PX4]B:2301 |
22 |
1 |
975 |
f |
B |
x,y,z |
1_555 |
16 |
6 |
14613 |
176.7 |
-2.9 |
0.183 |
0 |
0 |
0 |
0.013 |
| 19 |
23 |
|
[1N7]A:1307 |
10 |
1 |
320 |
f |
A |
x,y,z |
1_555 |
30 |
9 |
15052 |
161.5 |
-3.4 |
0.610 |
0 |
0 |
0 |
0.015 |
| 20 |
24 |
|
[1N7]B:2313 |
12 |
1 |
333 |
f |
B |
x,y,z |
1_555 |
27 |
8 |
14613 |
151.5 |
-3.3 |
0.540 |
0 |
0 |
0 |
0.014 |
| 21 |
25 |
|
[PX4]B:2307 |
11 |
1 |
521 |
f |
A |
x,y,z |
1_555 |
15 |
7 |
15052 |
150.9 |
-1.3 |
0.460 |
0 |
0 |
0 |
0.006 |
| 22 |
26 |
|
[PX4]A:1302 |
13 |
1 |
602 |
◊ |
B |
-x+1,-y,z |
2_655 |
17 |
8 |
14613 |
150.8 |
-2.3 |
0.494 |
0 |
0 |
0 |
0.010 |
| 23 |
27 |
|
[PX4]B:2305 |
19 |
1 |
938 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
15052 |
140.2 |
-2.9 |
0.137 |
0 |
0 |
0 |
0.013 |
| 24 |
28 |
|
[1N7]A:1306 |
9 |
1 |
330 |
f |
A |
x,y,z |
1_555 |
21 |
4 |
15052 |
135.2 |
-2.9 |
0.518 |
0 |
0 |
0 |
0.013 |
| 25 |
29 |
|
[1N7]A:1304 |
12 |
1 |
458 |
◊ |
A |
x,y,z |
1_555 |
14 |
6 |
15052 |
134.8 |
1.0 |
0.519 |
0 |
0 |
0 |
0.000 |
| 26 |
30 |
|
[MGX]A:1308 |
5 |
1 |
222 |
f |
A |
x,y,z |
1_555 |
20 |
10 |
15052 |
134.5 |
1.3 |
0.642 |
3 |
0 |
0 |
0.000 |
| 27 |
31 |
|
[PX4]A:1310 |
15 |
1 |
581 |
f |
B |
x,y,z |
1_555 |
15 |
4 |
14613 |
133.0 |
-2.0 |
0.425 |
0 |
0 |
0 |
0.009 |
| 28 |
32 |
|
[MGX]B:2314 |
5 |
1 |
221 |
f |
B |
x,y,z |
1_555 |
22 |
10 |
14613 |
132.3 |
1.0 |
0.601 |
2 |
0 |
0 |
0.000 |
| 29 |
33 |
|
[1N7]B:2312 |
10 |
1 |
333 |
f |
B |
x,y,z |
1_555 |
21 |
4 |
14613 |
129.8 |
-2.2 |
0.615 |
0 |
0 |
0 |
0.010 |
| 30 |
34 |
|
[PX4]A:1302 |
13 |
1 |
602 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
15052 |
127.6 |
-0.2 |
0.675 |
1 |
0 |
0 |
0.003 |
| 31 |
35 |
|
[PX4]B:2305 |
14 |
1 |
938 |
f |
[PX4]A:1310 |
x,y,z |
1_555 |
13 |
1 |
581 |
127.5 |
0.3 |
0.266 |
0 |
0 |
0 |
0.000 |
| 32 |
36 |
|
[1N7]A:1311 |
12 |
1 |
516 |
◊ |
B |
-x+1,-y,z |
2_655 |
16 |
6 |
14613 |
126.3 |
0.4 |
0.591 |
2 |
0 |
0 |
0.002 |
| 33 |
37 |
|
[PX4]B:2302 |
15 |
1 |
509 |
f |
A |
-x+1,-y,z |
2_655 |
12 |
3 |
15052 |
111.0 |
-1.9 |
0.603 |
0 |
0 |
0 |
0.008 |
| 34 |
38 |
|
B |
11 |
5 |
14613 |
◊ |
A |
-x+1,y,-z+2 |
3_657 |
10 |
5 |
15052 |
105.6 |
-1.7 |
0.657 |
0 |
0 |
0 |
0.000 |
| 35 |
39 |
|
[PX4]B:2301 |
10 |
1 |
975 |
◊ |
[PX4]B:2302 |
x,y,z |
1_555 |
9 |
1 |
509 |
97.5 |
0.4 |
0.526 |
0 |
0 |
0 |
0.000 |
| 36 |
40 |
|
[PX4]B:2308 |
5 |
1 |
1040 |
◊ |
A |
-x+1,-y,z |
2_655 |
12 |
5 |
15052 |
97.3 |
-1.7 |
0.460 |
0 |
0 |
0 |
0.012 |
41 |
|
[PX4]A:1303 |
5 |
1 |
1022 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
14613 |
88.6 |
-1.1 |
0.524 |
0 |
0 |
0 |
0.012 |
| Average: |
93.0 |
-1.4 |
0.492 |
0 |
0 |
0 |
0.012 |
| 37 |
42 |
|
[PX4]B:2307 |
11 |
1 |
521 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
14613 |
91.1 |
-0.1 |
0.608 |
0 |
0 |
0 |
0.000 |
| 38 |
43 |
|
[PX4]B:2304 |
13 |
1 |
892 |
f |
[PX4]A:1309 |
x,y,z |
1_555 |
10 |
1 |
945 |
87.8 |
1.3 |
0.401 |
0 |
0 |
0 |
0.000 |
| 39 |
44 |
|
[PX4]B:2306 |
10 |
1 |
875 |
◊ |
[PX4]A:1301 |
x,y,z |
1_555 |
11 |
1 |
913 |
85.4 |
-0.1 |
0.392 |
0 |
0 |
0 |
0.000 |
| 40 |
45 |
|
[PX4]A:1309 |
15 |
1 |
945 |
f |
[1N7]A:1304 |
x,y,z |
1_555 |
7 |
1 |
458 |
77.4 |
0.3 |
0.309 |
0 |
0 |
0 |
0.000 |
| 41 |
46 |
|
[PX4]B:2310 |
8 |
1 |
387 |
f |
[PX4]A:1310 |
x,y,z |
1_555 |
9 |
1 |
581 |
77.3 |
-0.7 |
0.177 |
0 |
0 |
0 |
0.003 |
| 42 |
47 |
|
[1N7]A:1311 |
9 |
1 |
516 |
◊ |
[PX4]A:1301 |
x,y,z |
1_555 |
12 |
1 |
913 |
75.7 |
0.0 |
0.333 |
0 |
0 |
0 |
0.000 |
| 43 |
48 |
|
[SO4]A:1314 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
15052 |
67.8 |
-8.4 |
0.965 |
1 |
0 |
0 |
0.039 |
| 44 |
49 |
|
[SO4]B:2317 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
14613 |
67.2 |
-8.5 |
0.971 |
2 |
0 |
0 |
0.042 |
| 45 |
50 |
|
[PX4]B:2310 |
11 |
1 |
387 |
f |
B |
x,y,z |
1_555 |
4 |
2 |
14613 |
64.6 |
0.7 |
0.249 |
2 |
0 |
0 |
0.000 |
| 46 |
51 |
|
B |
8 |
2 |
14613 |
◊ |
B |
-x+1,y,-z+2 |
3_657 |
7 |
2 |
14613 |
63.8 |
-0.5 |
0.803 |
0 |
0 |
0 |
0.000 |
52 |
|
A |
9 |
2 |
15052 |
◊ |
A |
x,-y,-z+2 |
4_557 |
9 |
2 |
15052 |
62.9 |
-0.4 |
0.826 |
0 |
0 |
0 |
0.000 |
| Average: |
63.3 |
-0.4 |
0.815 |
0 |
0 |
0 |
0.000 |
| 47 |
53 |
|
[PX4]B:2310 |
6 |
1 |
387 |
◊ |
[PX4]B:2306 |
x,y,z |
1_555 |
9 |
1 |
875 |
63.0 |
1.3 |
0.285 |
0 |
0 |
0 |
0.000 |
| 48 |
54 |
|
[PX4]A:1302 |
5 |
1 |
602 |
◊ |
[PX4]A:1301 |
x,y,z |
1_555 |
7 |
1 |
913 |
57.0 |
-1.8 |
0.348 |
0 |
0 |
0 |
0.008 |
| 49 |
55 |
|
[NA]B:2316 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
6 |
4 |
14613 |
51.3 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.062 |
56 |
|
[NA]A:1313 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
15052 |
50.7 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.062 |
| Average: |
51.0 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.062 |
| 50 |
57 |
|
[NA]A:1312 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
6 |
2 |
15052 |
50.8 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.054 |
58 |
|
[NA]B:2315 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
6 |
2 |
14613 |
50.2 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.054 |
| Average: |
50.5 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.054 |
| 51 |
59 |
|
[PX4]B:2307 |
4 |
1 |
521 |
◊ |
[PX4]A:1309 |
x,y,z |
1_555 |
8 |
1 |
945 |
50.2 |
0.5 |
0.549 |
0 |
0 |
0 |
0.000 |
| 52 |
60 |
|
[PX4]B:2307 |
7 |
1 |
521 |
f |
[1N7]A:1305 |
x,y,z |
1_555 |
4 |
1 |
565 |
46.6 |
-0.9 |
0.204 |
0 |
0 |
0 |
0.004 |
| 53 |
61 |
|
[PX4]B:2306 |
3 |
1 |
875 |
◊ |
[PX4]B:2303 |
x,y,z |
1_555 |
7 |
1 |
613 |
46.4 |
-1.1 |
0.242 |
0 |
0 |
0 |
0.005 |
| 54 |
62 |
|
[NA]A:1312 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
7 |
2 |
14613 |
46.0 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.080 |
63 |
|
[NA]B:2315 |
1 |
1 |
125 |
◊ |
A |
-x+1,-y,z |
2_655 |
7 |
2 |
15052 |
45.7 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.080 |
64 |
|
[NA]B:2316 |
1 |
1 |
125 |
◊ |
A |
-x+1,-y,z |
2_655 |
1 |
1 |
15052 |
27.2 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.080 |
65 |
|
[NA]A:1313 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
14613 |
25.0 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.080 |
| Average: |
36.0 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.080 |
| 55 |
66 |
|
[PX4]B:2302 |
5 |
1 |
509 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
14613 |
45.1 |
-0.5 |
0.539 |
0 |
0 |
0 |
0.002 |
| 56 |
67 |
|
[1N7]B:2311 |
5 |
1 |
537 |
f |
[PX4]A:1302 |
-x+1,-y,z |
2_655 |
7 |
1 |
602 |
45.0 |
-0.2 |
0.294 |
0 |
0 |
0 |
0.001 |
| 57 |
68 |
|
[PX4]A:1310 |
7 |
1 |
581 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
15052 |
44.7 |
-1.0 |
0.344 |
0 |
0 |
0 |
0.005 |
| 58 |
69 |
|
[PX4]B:2305 |
4 |
1 |
938 |
f |
[SO4]B:2317 |
x,y,z |
1_555 |
4 |
1 |
185 |
41.8 |
-3.4 |
0.842 |
0 |
0 |
0 |
0.015 |
| 59 |
70 |
|
[PX4]B:2301 |
3 |
1 |
975 |
◊ |
[SO4]A:1314 |
-x+1,-y,z |
2_655 |
4 |
1 |
185 |
40.7 |
-3.7 |
0.884 |
0 |
0 |
0 |
0.017 |
| 60 |
71 |
|
[PX4]B:2310 |
4 |
1 |
387 |
◊ |
[PX4]A:1301 |
x,y,z |
1_555 |
5 |
1 |
913 |
37.5 |
0.6 |
0.415 |
0 |
0 |
0 |
0.000 |
| 61 |
72 |
|
[PX4]B:2304 |
3 |
1 |
892 |
◊ |
[PX4]B:2309 |
x,y,z |
1_555 |
6 |
1 |
616 |
35.7 |
0.1 |
0.426 |
0 |
0 |
0 |
0.000 |
| 62 |
73 |
|
A |
3 |
2 |
15052 |
◊ |
A |
-x+1,-y,z |
2_655 |
3 |
2 |
15052 |
31.8 |
-2.4 |
0.053 |
0 |
0 |
0 |
0.007 |
74 |
|
B |
3 |
2 |
14613 |
◊ |
B |
-x+1,-y,z |
2_655 |
3 |
2 |
14613 |
11.8 |
-1.0 |
0.380 |
0 |
0 |
0 |
0.007 |
| Average: |
21.8 |
-1.7 |
0.217 |
0 |
0 |
0 |
0.007 |
| 63 |
75 |
|
[PX4]B:2301 |
3 |
1 |
975 |
f |
[PX4]B:2308 |
x,y,z |
1_555 |
3 |
1 |
1040 |
29.1 |
-0.9 |
0.322 |
0 |
0 |
0 |
0.004 |
| 64 |
76 |
|
[PX4]B:2309 |
2 |
1 |
616 |
◊ |
[PX4]B:2303 |
x,y,z |
1_555 |
2 |
1 |
613 |
27.5 |
-0.7 |
0.370 |
0 |
0 |
0 |
0.006 |
77 |
|
[PX4]B:2309 |
2 |
1 |
616 |
◊ |
[PX4]B:2303 |
-x+1,-y,z |
2_655 |
2 |
1 |
613 |
27.0 |
-0.7 |
0.372 |
0 |
0 |
0 |
0.006 |
| Average: |
27.3 |
-0.7 |
0.371 |
0 |
0 |
0 |
0.006 |
| 65 |
78 |
|
[PX4]B:2310 |
4 |
1 |
387 |
f |
[1N7]A:1311 |
x,y,z |
1_555 |
1 |
1 |
516 |
24.7 |
0.4 |
0.352 |
0 |
0 |
0 |
0.000 |
| 66 |
79 |
|
[MGX]B:2314 |
1 |
1 |
221 |
◊ |
A |
-x+1,-y,z |
2_655 |
4 |
2 |
15052 |
22.7 |
0.5 |
0.848 |
0 |
0 |
0 |
0.000 |
| 67 |
80 |
|
[MGX]A:1308 |
1 |
1 |
222 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
14613 |
21.9 |
0.5 |
0.853 |
0 |
0 |
0 |
0.000 |
| 68 |
81 |
|
[PX4]B:2309 |
1 |
1 |
616 |
◊ |
[PX4]B:2309 |
-x+1,-y,z |
2_655 |
1 |
1 |
616 |
11.3 |
-0.4 |
0.571 |
0 |
0 |
0 |
0.002 |
82 |
|
[PX4]B:2303 |
1 |
1 |
613 |
◊ |
[PX4]B:2303 |
-x+1,-y,z |
2_655 |
1 |
1 |
613 |
10.4 |
-0.3 |
0.571 |
0 |
0 |
0 |
0.002 |
| Average: |
10.9 |
-0.3 |
0.571 |
0 |
0 |
0 |
0.002 |
| 69 |
83 |
|
[PX4]B:2303 |
2 |
1 |
613 |
◊ |
[PX4]A:1303 |
x,y,z |
1_555 |
1 |
1 |
1022 |
9.7 |
0.2 |
0.553 |
0 |
0 |
0 |
0.000 |
| 70 |
84 |
|
[PX4]B:2306 |
2 |
1 |
875 |
◊ |
[PX4]A:1310 |
x,y,z |
1_555 |
1 |
1 |
581 |
7.9 |
0.0 |
0.534 |
0 |
0 |
0 |
0.000 |
| 71 |
85 |
|
[NA]B:2316 |
1 |
1 |
125 |
f |
[NA]B:2315 |
x,y,z |
1_555 |
1 |
1 |
125 |
7.5 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.007 |
| 72 |
86 |
|
[NA]A:1313 |
1 |
1 |
125 |
f |
[NA]A:1312 |
x,y,z |
1_555 |
1 |
1 |
125 |
6.1 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.005 |
| 73 |
87 |
|
[SO4]B:2317 |
1 |
1 |
185 |
◊ |
B |
-x+1,y,-z+2 |
3_657 |
2 |
1 |
14613 |
4.1 |
-0.5 |
0.817 |
0 |
0 |
0 |
0.000 |
| 74 |
88 |
|
[1N7]B:2313 |
1 |
1 |
333 |
◊ |
[1N7]A:1311 |
-x+1,-y,z |
2_655 |
1 |
1 |
516 |
2.6 |
0.1 |
0.590 |
0 |
0 |
0 |
0.000 |
|