## |
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 |
219 |
61 |
17939 |
◊ |
C |
x,y,z |
1_555 |
233 |
67 |
17112 |
2369.0 |
-47.1 |
0.685 |
9 |
2 |
0 |
0.889 |
2 |
|
B |
219 |
61 |
17258 |
◊ |
A |
x,y,z |
1_555 |
220 |
61 |
17567 |
2282.0 |
-44.7 |
0.737 |
11 |
3 |
0 |
0.889 |
3 |
|
D |
218 |
63 |
17939 |
◊ |
A |
x,y,z |
1_555 |
216 |
60 |
17567 |
2265.9 |
-47.1 |
0.578 |
7 |
3 |
0 |
0.889 |
4 |
|
C |
201 |
57 |
17112 |
◊ |
B |
x,y,z |
1_555 |
212 |
61 |
17258 |
2137.0 |
-44.1 |
0.627 |
7 |
2 |
0 |
0.889 |
Average: |
2263.5 |
-45.8 |
0.657 |
9 |
3 |
0 |
0.889 |
2 |
5 |
|
[PX4]A:1305 |
28 |
1 |
808 |
◊ |
A |
x,y,z |
1_555 |
43 |
15 |
17567 |
372.1 |
-1.7 |
0.470 |
0 |
0 |
0 |
0.008 |
3 |
6 |
|
[PX4]B:2304 |
25 |
1 |
816 |
f |
A |
x,y,z |
1_555 |
58 |
17 |
17567 |
356.1 |
-3.5 |
0.431 |
0 |
0 |
0 |
0.046 |
4 |
7 |
|
[PX4]C:1305 |
26 |
1 |
852 |
◊ |
C |
x,y,z |
1_555 |
39 |
12 |
17112 |
352.4 |
-1.7 |
0.392 |
0 |
0 |
0 |
0.008 |
5 |
8 |
|
[PX4]C:1304 |
23 |
1 |
723 |
f |
C |
x,y,z |
1_555 |
53 |
13 |
17112 |
316.0 |
-2.1 |
0.277 |
0 |
0 |
0 |
0.029 |
6 |
9 |
|
D |
36 |
12 |
17939 |
◊ |
A |
x-1/2,-y+2,-z+1/2 |
4_475 |
35 |
12 |
17567 |
315.6 |
-1.6 |
0.959 |
0 |
0 |
0 |
0.000 |
7 |
10 |
|
[PX4]B:2306 |
21 |
1 |
691 |
f |
B |
x,y,z |
1_555 |
51 |
13 |
17258 |
283.9 |
-1.2 |
0.259 |
0 |
0 |
0 |
0.034 |
11 |
|
[PX4]A:1303 |
21 |
1 |
680 |
f |
D |
x,y,z |
1_555 |
49 |
11 |
17939 |
276.6 |
-2.2 |
0.222 |
0 |
0 |
0 |
0.034 |
Average: |
280.3 |
-1.7 |
0.240 |
0 |
0 |
0 |
0.034 |
8 |
12 |
|
[PX4]B:2303 |
23 |
1 |
658 |
◊ |
B |
x,y,z |
1_555 |
32 |
10 |
17258 |
276.2 |
3.5 |
0.262 |
0 |
0 |
0 |
0.000 |
9 |
13 |
|
[PX4]D:2304 |
21 |
1 |
643 |
◊ |
D |
x,y,z |
1_555 |
35 |
10 |
17939 |
267.6 |
1.0 |
0.346 |
0 |
0 |
0 |
0.000 |
10 |
14 |
|
[CPS]A:1301 |
21 |
1 |
526 |
f |
A |
x,y,z |
1_555 |
33 |
12 |
17567 |
258.7 |
1.3 |
0.585 |
0 |
0 |
0 |
0.000 |
15 |
|
[CPS]B:2301 |
22 |
1 |
527 |
f |
B |
x,y,z |
1_555 |
29 |
12 |
17258 |
258.2 |
1.1 |
0.484 |
0 |
0 |
0 |
0.000 |
16 |
|
[CPS]D:2301 |
21 |
1 |
526 |
f |
D |
x,y,z |
1_555 |
27 |
12 |
17939 |
255.4 |
1.3 |
0.487 |
0 |
0 |
0 |
0.000 |
Average: |
257.4 |
1.3 |
0.519 |
0 |
0 |
0 |
0.000 |
11 |
17 |
|
[CPS]C:1302 |
20 |
1 |
523 |
f |
C |
x,y,z |
1_555 |
31 |
12 |
17112 |
254.8 |
1.3 |
0.562 |
0 |
0 |
0 |
0.000 |
12 |
18 |
|
[PX4]D:2305 |
21 |
1 |
543 |
f |
D |
x,y,z |
1_555 |
34 |
9 |
17939 |
243.9 |
-0.9 |
0.558 |
0 |
0 |
0 |
0.015 |
13 |
19 |
|
[PX4]B:2304 |
20 |
1 |
816 |
◊ |
B |
x,y,z |
1_555 |
25 |
6 |
17258 |
207.3 |
1.4 |
0.577 |
0 |
0 |
0 |
0.000 |
14 |
20 |
|
[PX4]C:1304 |
18 |
1 |
723 |
◊ |
D |
x,y,z |
1_555 |
26 |
7 |
17939 |
204.3 |
1.4 |
0.513 |
0 |
0 |
0 |
0.000 |
15 |
21 |
|
[CPS]B:2302 |
16 |
1 |
521 |
f |
B |
x,y,z |
1_555 |
22 |
8 |
17258 |
203.7 |
-1.2 |
0.321 |
0 |
0 |
0 |
0.012 |
22 |
|
[CPS]C:1301 |
17 |
1 |
526 |
f |
C |
x,y,z |
1_555 |
23 |
9 |
17112 |
198.3 |
-0.5 |
0.352 |
0 |
0 |
0 |
0.012 |
23 |
|
[CPS]A:1302 |
18 |
1 |
524 |
f |
A |
x,y,z |
1_555 |
22 |
8 |
17567 |
194.9 |
-0.7 |
0.297 |
0 |
0 |
0 |
0.012 |
Average: |
199.0 |
-0.8 |
0.323 |
0 |
0 |
0 |
0.012 |
16 |
24 |
|
[CPS]D:2302 |
16 |
1 |
530 |
f |
D |
x,y,z |
1_555 |
21 |
8 |
17939 |
197.6 |
-0.4 |
0.352 |
0 |
0 |
0 |
0.006 |
17 |
25 |
|
[PX4]B:2306 |
21 |
1 |
691 |
◊ |
C |
x,y,z |
1_555 |
26 |
7 |
17112 |
197.2 |
1.5 |
0.389 |
0 |
0 |
0 |
0.000 |
26 |
|
[PX4]A:1303 |
18 |
1 |
680 |
◊ |
A |
x,y,z |
1_555 |
26 |
7 |
17567 |
196.6 |
1.3 |
0.483 |
0 |
0 |
0 |
0.000 |
Average: |
196.9 |
1.4 |
0.436 |
0 |
0 |
0 |
0.000 |
18 |
27 |
|
D |
22 |
5 |
17939 |
◊ |
C |
-x,y,-z |
2_555 |
22 |
5 |
17112 |
187.6 |
-1.2 |
0.907 |
0 |
1 |
0 |
0.000 |
28 |
|
B |
13 |
5 |
17258 |
◊ |
A |
-x,y,-z |
2_555 |
11 |
5 |
17567 |
106.0 |
-1.5 |
0.745 |
0 |
0 |
0 |
0.000 |
Average: |
146.8 |
-1.3 |
0.826 |
0 |
1 |
0 |
0.000 |
19 |
29 |
|
[PX4]B:2305 |
15 |
1 |
563 |
◊ |
B |
x,y,z |
1_555 |
23 |
8 |
17258 |
176.7 |
-0.4 |
0.512 |
0 |
0 |
0 |
0.000 |
30 |
|
[PX4]C:1303 |
11 |
1 |
504 |
◊ |
C |
x,y,z |
1_555 |
20 |
7 |
17112 |
149.1 |
0.1 |
0.576 |
0 |
0 |
0 |
0.000 |
31 |
|
[PX4]D:2303 |
11 |
1 |
490 |
◊ |
D |
x,y,z |
1_555 |
19 |
7 |
17939 |
137.0 |
0.2 |
0.444 |
0 |
0 |
0 |
0.000 |
Average: |
154.2 |
-0.1 |
0.511 |
0 |
0 |
0 |
0.001 |
20 |
32 |
|
C |
20 |
10 |
17112 |
◊ |
A |
x,y,z |
1_555 |
17 |
10 |
17567 |
141.1 |
-3.3 |
0.536 |
0 |
0 |
0 |
0.024 |
33 |
|
D |
19 |
10 |
17939 |
◊ |
B |
x,y,z |
1_555 |
20 |
11 |
17258 |
113.8 |
-2.1 |
0.798 |
0 |
0 |
0 |
0.024 |
Average: |
127.5 |
-2.7 |
0.667 |
0 |
0 |
0 |
0.024 |
21 |
34 |
|
D |
19 |
7 |
17939 |
◊ |
D |
-x,y,-z+1 |
2_556 |
19 |
7 |
17939 |
136.8 |
-0.8 |
0.912 |
0 |
0 |
0 |
0.000 |
22 |
35 |
|
[PX4]A:1304 |
13 |
1 |
593 |
f |
A |
x,y,z |
1_555 |
19 |
7 |
17567 |
134.8 |
0.0 |
0.175 |
0 |
0 |
0 |
0.000 |
23 |
36 |
|
[PX4]B:2305 |
16 |
1 |
563 |
f |
C |
x,y,z |
1_555 |
13 |
4 |
17112 |
124.8 |
-0.3 |
0.412 |
1 |
0 |
0 |
0.011 |
37 |
|
[PX4]C:1303 |
16 |
1 |
504 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
17939 |
117.7 |
0.1 |
0.414 |
0 |
0 |
0 |
0.011 |
38 |
|
[PX4]D:2303 |
15 |
1 |
490 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
17567 |
113.6 |
0.1 |
0.291 |
1 |
0 |
0 |
0.011 |
Average: |
118.7 |
-0.1 |
0.372 |
1 |
0 |
0 |
0.011 |
24 |
39 |
|
[PX4]C:1305 |
15 |
1 |
852 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
17258 |
121.4 |
-3.1 |
0.100 |
0 |
0 |
0 |
0.031 |
25 |
40 |
|
[PX4]A:1305 |
16 |
1 |
808 |
f |
D |
x,y,z |
1_555 |
9 |
6 |
17939 |
118.0 |
-2.2 |
0.168 |
0 |
0 |
0 |
0.034 |
26 |
41 |
|
[PX4]A:1304 |
12 |
1 |
593 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
17258 |
112.8 |
0.8 |
0.225 |
0 |
0 |
0 |
0.000 |
27 |
42 |
|
[CPS]C:1301 |
9 |
1 |
526 |
◊ |
D |
x,y,z |
1_555 |
10 |
5 |
17939 |
97.6 |
-0.4 |
0.368 |
0 |
0 |
0 |
0.006 |
43 |
|
[CPS]A:1302 |
9 |
1 |
524 |
◊ |
B |
x,y,z |
1_555 |
10 |
5 |
17258 |
97.2 |
-0.4 |
0.352 |
0 |
0 |
0 |
0.006 |
44 |
|
[CPS]D:2302 |
9 |
1 |
530 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
17567 |
96.3 |
-0.3 |
0.377 |
0 |
0 |
0 |
0.006 |
45 |
|
[CPS]B:2302 |
9 |
1 |
521 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
17112 |
94.9 |
-0.3 |
0.388 |
0 |
0 |
0 |
0.006 |
Average: |
96.5 |
-0.3 |
0.371 |
0 |
0 |
0 |
0.006 |
28 |
46 |
|
[PO4]B:2307 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
17258 |
89.5 |
-5.5 |
0.838 |
1 |
0 |
0 |
0.059 |
29 |
47 |
|
[PO4]C:1306 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
17112 |
88.3 |
-5.6 |
0.836 |
1 |
0 |
0 |
0.083 |
30 |
48 |
|
[PX4]D:2304 |
9 |
1 |
643 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
17112 |
78.2 |
0.1 |
0.268 |
0 |
0 |
0 |
0.000 |
31 |
49 |
|
[CPS]B:2302 |
7 |
1 |
521 |
f |
[CPS]B:2301 |
x,y,z |
1_555 |
8 |
1 |
527 |
73.9 |
0.2 |
0.184 |
0 |
0 |
0 |
0.001 |
50 |
|
[CPS]C:1302 |
7 |
1 |
523 |
f |
[CPS]C:1301 |
x,y,z |
1_555 |
7 |
1 |
526 |
71.2 |
0.1 |
0.189 |
0 |
0 |
0 |
0.001 |
51 |
|
[CPS]D:2302 |
7 |
1 |
530 |
f |
[CPS]D:2301 |
x,y,z |
1_555 |
7 |
1 |
526 |
69.5 |
0.2 |
0.184 |
0 |
0 |
0 |
0.001 |
52 |
|
[CPS]A:1302 |
7 |
1 |
524 |
f |
[CPS]A:1301 |
x,y,z |
1_555 |
8 |
1 |
526 |
69.2 |
-0.1 |
0.174 |
0 |
0 |
0 |
0.001 |
Average: |
71.0 |
0.1 |
0.183 |
0 |
0 |
0 |
0.001 |
32 |
53 |
|
[PX4]B:2303 |
10 |
1 |
658 |
f |
A |
x,y,z |
1_555 |
6 |
2 |
17567 |
71.9 |
-0.7 |
0.080 |
0 |
0 |
0 |
0.010 |
33 |
54 |
|
[PO4]A:1306 |
5 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
10 |
4 |
17567 |
68.1 |
-3.4 |
0.951 |
0 |
0 |
0 |
0.046 |
34 |
55 |
|
D |
7 |
1 |
17939 |
◊ |
D |
-x,y,-z |
2_555 |
8 |
1 |
17939 |
60.1 |
0.0 |
0.871 |
0 |
0 |
0 |
0.000 |
56 |
|
C |
10 |
3 |
17112 |
◊ |
A |
-x,y,-z |
2_555 |
7 |
1 |
17567 |
59.9 |
-0.1 |
0.875 |
0 |
0 |
0 |
0.000 |
57 |
|
B |
8 |
2 |
17258 |
◊ |
B |
-x,y,-z |
2_555 |
8 |
2 |
17258 |
54.6 |
-0.3 |
0.838 |
0 |
0 |
0 |
0.000 |
Average: |
58.2 |
-0.1 |
0.862 |
0 |
0 |
0 |
0.000 |
35 |
58 |
|
[CPS]D:2301 |
3 |
1 |
526 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
17112 |
58.6 |
1.0 |
0.550 |
0 |
0 |
0 |
0.000 |
59 |
|
[CPS]B:2301 |
3 |
1 |
527 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
17567 |
58.2 |
0.8 |
0.672 |
0 |
0 |
0 |
0.000 |
60 |
|
[CPS]A:1301 |
3 |
1 |
526 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
17939 |
56.3 |
0.3 |
0.485 |
0 |
0 |
0 |
0.000 |
61 |
|
[CPS]C:1302 |
3 |
1 |
523 |
◊ |
B |
x,y,z |
1_555 |
7 |
4 |
17258 |
54.9 |
0.8 |
0.642 |
0 |
0 |
0 |
0.000 |
Average: |
57.0 |
0.7 |
0.588 |
0 |
0 |
0 |
0.000 |
36 |
62 |
|
[PO4]D:2306 |
5 |
1 |
189 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
17939 |
57.1 |
-3.0 |
0.937 |
1 |
0 |
0 |
0.054 |
37 |
63 |
|
C |
5 |
3 |
17112 |
◊ |
B |
x-1/2,-y+3,-z+1/2 |
4_485 |
6 |
4 |
17258 |
48.8 |
0.4 |
0.897 |
0 |
0 |
0 |
0.000 |
38 |
64 |
|
[PX4]D:2303 |
4 |
1 |
490 |
f |
[PX4]B:2304 |
x,y,z |
1_555 |
6 |
1 |
816 |
45.7 |
-0.1 |
0.254 |
0 |
0 |
0 |
0.001 |
39 |
65 |
|
[PX4]A:1304 |
4 |
1 |
593 |
◊ |
[PX4]B:2306 |
x,y,z |
1_555 |
3 |
1 |
691 |
39.8 |
1.8 |
0.402 |
0 |
0 |
0 |
0.000 |
40 |
66 |
|
[PX4]C:1303 |
4 |
1 |
504 |
f |
[PX4]A:1303 |
x,y,z |
1_555 |
6 |
1 |
680 |
36.1 |
1.1 |
0.357 |
0 |
0 |
0 |
0.000 |
41 |
67 |
|
[CL]C:1307 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
17258 |
32.0 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.053 |
68 |
|
[CL]C:1307 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
4 |
3 |
17567 |
31.0 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.053 |
69 |
|
[CL]C:1307 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
17939 |
27.3 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.053 |
70 |
|
[CL]C:1307 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
17112 |
26.6 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.053 |
Average: |
29.3 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.053 |
42 |
71 |
|
[PO4]D:2306 |
3 |
1 |
189 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
17112 |
25.1 |
-1.1 |
0.937 |
0 |
0 |
0 |
0.005 |
43 |
72 |
|
[PX4]B:2305 |
4 |
1 |
563 |
f |
[PX4]C:1304 |
x,y,z |
1_555 |
4 |
1 |
723 |
23.9 |
0.6 |
0.379 |
0 |
0 |
0 |
0.000 |
44 |
73 |
|
[PX4]A:1304 |
2 |
1 |
593 |
◊ |
A |
-x,y,-z |
2_555 |
2 |
1 |
17567 |
23.2 |
1.3 |
0.725 |
0 |
0 |
0 |
0.000 |
45 |
74 |
|
[CPS]D:2302 |
2 |
1 |
530 |
◊ |
[CPS]A:1301 |
x,y,z |
1_555 |
1 |
1 |
526 |
15.1 |
0.7 |
0.591 |
0 |
0 |
0 |
0.000 |
75 |
|
[CPS]C:1302 |
2 |
1 |
523 |
◊ |
[CPS]B:2302 |
x,y,z |
1_555 |
2 |
1 |
521 |
14.6 |
0.6 |
0.504 |
0 |
0 |
0 |
0.000 |
76 |
|
[CPS]D:2301 |
2 |
1 |
526 |
◊ |
[CPS]C:1301 |
x,y,z |
1_555 |
2 |
1 |
526 |
13.0 |
0.6 |
0.484 |
0 |
0 |
0 |
0.000 |
Average: |
14.2 |
0.6 |
0.526 |
0 |
0 |
0 |
0.000 |
46 |
77 |
|
[PX4]A:1305 |
2 |
1 |
808 |
◊ |
[PX4]A:1304 |
-x,y,-z |
2_555 |
2 |
1 |
593 |
14.2 |
0.9 |
0.511 |
0 |
0 |
0 |
0.000 |
47 |
78 |
|
[CPS]B:2301 |
2 |
1 |
527 |
◊ |
[CPS]A:1302 |
x,y,z |
1_555 |
2 |
1 |
524 |
10.9 |
0.5 |
0.461 |
0 |
0 |
0 |
0.000 |
|