## |
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 |
|
A |
158 |
45 |
25934 |
◊ |
A |
x,-y,-z |
4_555 |
158 |
45 |
25934 |
1459.7 |
-14.7 |
0.039 |
16 |
8 |
0 |
0.183 |
2 |
|
C |
158 |
44 |
25506 |
◊ |
B |
x,-y,-z |
4_555 |
144 |
42 |
25432 |
1419.7 |
-17.0 |
0.016 |
12 |
9 |
0 |
0.183 |
Average: |
1439.7 |
-15.9 |
0.027 |
14 |
9 |
0 |
0.183 |
2 |
3 |
|
C |
61 |
18 |
25506 |
◊ |
B |
x,y,z |
1_555 |
78 |
22 |
25432 |
615.3 |
6.6 |
0.956 |
12 |
14 |
0 |
0.000 |
4 |
|
B |
60 |
18 |
25432 |
◊ |
A |
x,y,z |
1_555 |
73 |
22 |
25934 |
614.0 |
6.0 |
0.940 |
14 |
13 |
0 |
0.000 |
5 |
|
C |
76 |
22 |
25506 |
◊ |
A |
x,y,z |
1_555 |
60 |
18 |
25934 |
593.0 |
5.3 |
0.923 |
13 |
11 |
0 |
0.000 |
Average: |
607.4 |
6.0 |
0.940 |
13 |
13 |
0 |
0.000 |
3 |
6 |
|
C |
56 |
13 |
25506 |
◊ |
A |
x,-y,-z |
4_555 |
48 |
12 |
25934 |
502.8 |
2.2 |
0.791 |
9 |
4 |
0 |
0.000 |
7 |
|
B |
53 |
12 |
25432 |
◊ |
B |
x,-y,-z |
4_555 |
53 |
12 |
25432 |
490.5 |
1.7 |
0.757 |
14 |
4 |
0 |
0.000 |
Average: |
496.6 |
2.0 |
0.774 |
12 |
4 |
0 |
0.000 |
4 |
8 |
|
B |
53 |
17 |
25432 |
◊ |
A |
-x,y,-z-1/2 |
3_554 |
54 |
21 |
25934 |
409.0 |
-0.9 |
0.506 |
1 |
2 |
0 |
0.000 |
5 |
9 |
|
B |
33 |
14 |
25432 |
◊ |
A |
x-1,y,z |
1_455 |
35 |
14 |
25934 |
278.4 |
0.3 |
0.591 |
1 |
0 |
0 |
0.000 |
6 |
10 |
|
B |
26 |
9 |
25432 |
◊ |
B |
-x,y,-z-1/2 |
3_554 |
26 |
9 |
25432 |
268.2 |
-1.9 |
0.318 |
2 |
0 |
0 |
0.000 |
7 |
11 |
|
B |
40 |
14 |
25432 |
◊ |
C |
x-1/2,y-1/2,z |
5_445 |
41 |
13 |
25506 |
268.1 |
-3.2 |
0.243 |
0 |
0 |
0 |
0.000 |
8 |
12 |
|
C |
26 |
10 |
25506 |
◊ |
A |
x-1/2,y+1/2,z |
5_455 |
36 |
12 |
25934 |
255.2 |
-1.3 |
0.428 |
5 |
1 |
0 |
0.000 |
9 |
13 |
|
A |
18 |
6 |
25934 |
◊ |
A |
-x+1,y,-z-1/2 |
3_654 |
18 |
6 |
25934 |
165.5 |
1.0 |
0.733 |
2 |
0 |
0 |
0.000 |
10 |
14 |
|
C |
16 |
5 |
25506 |
◊ |
C |
-x,y,-z-1/2 |
3_554 |
16 |
5 |
25506 |
145.2 |
-0.7 |
0.452 |
0 |
0 |
0 |
0.000 |
11 |
15 |
|
[SO4]A:706 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
25934 |
122.5 |
-18.2 |
0.740 |
6 |
0 |
0 |
0.331 |
12 |
16 |
|
[EDO]A:710 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
21 |
11 |
25934 |
114.3 |
3.8 |
0.591 |
3 |
0 |
0 |
0.000 |
17 |
|
[EDO]C:710 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
21 |
11 |
25506 |
112.3 |
3.9 |
0.608 |
3 |
0 |
0 |
0.000 |
Average: |
113.3 |
3.8 |
0.600 |
3 |
0 |
0 |
0.000 |
13 |
18 |
|
[EDO]A:709 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
22 |
11 |
25934 |
113.9 |
4.4 |
0.689 |
3 |
0 |
0 |
0.000 |
19 |
|
[EDO]B:710 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
19 |
10 |
25432 |
110.6 |
4.4 |
0.695 |
3 |
0 |
0 |
0.000 |
Average: |
112.3 |
4.4 |
0.692 |
3 |
0 |
0 |
0.000 |
14 |
20 |
|
[EDO]B:709 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
20 |
11 |
25432 |
113.3 |
3.9 |
0.605 |
4 |
0 |
0 |
0.000 |
15 |
21 |
|
[NAG]A:703 |
11 |
1 |
362 |
cf |
A |
x,y,z |
1_555 |
14 |
5 |
25934 |
112.7 |
3.8 |
0.390 |
1 |
0 |
0 |
0.000 |
16 |
22 |
|
[EDO]C:708 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
21 |
11 |
25506 |
111.2 |
4.4 |
0.696 |
3 |
0 |
0 |
0.000 |
17 |
23 |
|
[SO4]B:706 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
16 |
7 |
25432 |
111.1 |
-16.7 |
0.721 |
4 |
0 |
0 |
0.137 |
18 |
24 |
|
[EDO]B:711 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
16 |
9 |
25432 |
110.6 |
4.0 |
0.481 |
3 |
0 |
0 |
0.000 |
19 |
25 |
|
[SO4]C:705 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
16 |
7 |
25506 |
110.1 |
-16.8 |
0.761 |
5 |
0 |
0 |
0.141 |
20 |
26 |
|
[EDO]A:712 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
18 |
9 |
25934 |
108.0 |
3.1 |
0.451 |
3 |
0 |
0 |
0.000 |
27 |
|
[EDO]C:713 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
18 |
9 |
25506 |
106.8 |
3.3 |
0.471 |
3 |
0 |
0 |
0.000 |
Average: |
107.4 |
3.2 |
0.461 |
3 |
0 |
0 |
0.000 |
21 |
28 |
|
[EDO]B:714 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
19 |
10 |
25432 |
105.3 |
3.0 |
0.466 |
4 |
0 |
0 |
0.000 |
22 |
29 |
|
[NAG]B:703 |
11 |
1 |
362 |
cf |
B |
x,y,z |
1_555 |
12 |
4 |
25432 |
104.7 |
3.2 |
0.325 |
1 |
0 |
0 |
0.000 |
23 |
30 |
|
[EDO]A:708 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
17 |
9 |
25934 |
102.1 |
3.2 |
0.399 |
3 |
0 |
0 |
0.000 |
31 |
|
[EDO]C:709 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
16 |
9 |
25506 |
101.2 |
3.1 |
0.394 |
3 |
0 |
0 |
0.000 |
Average: |
101.7 |
3.2 |
0.397 |
3 |
0 |
0 |
0.000 |
24 |
32 |
|
[EDO]A:711 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
14 |
7 |
25432 |
94.2 |
3.4 |
0.504 |
1 |
0 |
0 |
0.000 |
25 |
33 |
|
[EDO]B:712 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
17 |
9 |
25506 |
82.7 |
2.8 |
0.492 |
0 |
0 |
0 |
0.000 |
26 |
34 |
|
[EDO]C:711 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
16 |
9 |
25934 |
82.5 |
2.9 |
0.492 |
0 |
0 |
0 |
0.000 |
27 |
35 |
|
[EDO]C:712 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
3 |
25506 |
71.7 |
2.3 |
0.284 |
0 |
0 |
0 |
0.000 |
36 |
|
[EDO]B:713 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
12 |
3 |
25432 |
70.0 |
2.2 |
0.284 |
1 |
0 |
0 |
0.000 |
Average: |
70.9 |
2.3 |
0.284 |
1 |
0 |
0 |
0.000 |
28 |
37 |
|
[EDO]B:713 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
14 |
5 |
25506 |
67.4 |
1.9 |
0.829 |
0 |
0 |
0 |
0.000 |
29 |
38 |
|
[EDO]C:712 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
14 |
4 |
25934 |
64.3 |
1.8 |
0.830 |
1 |
0 |
0 |
0.000 |
30 |
39 |
|
[MG]B:708 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
14 |
8 |
25432 |
59.5 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.061 |
31 |
40 |
|
[MG]B:707 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
16 |
7 |
25432 |
58.4 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.059 |
32 |
41 |
|
[MG]C:707 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
14 |
8 |
25506 |
57.9 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.068 |
33 |
42 |
|
[EDO]A:711 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
12 |
3 |
25934 |
53.2 |
1.7 |
0.922 |
2 |
0 |
0 |
0.000 |
34 |
43 |
|
[MG]C:706 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
6 |
4 |
25506 |
51.3 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.065 |
35 |
44 |
|
[CL]B:715 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
25432 |
46.7 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.040 |
36 |
45 |
|
[EDO]C:711 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
25506 |
41.2 |
1.3 |
0.940 |
3 |
0 |
0 |
0.000 |
37 |
46 |
|
[EDO]B:712 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
25432 |
40.2 |
1.3 |
0.941 |
3 |
0 |
0 |
0.000 |
38 |
47 |
|
[CL]B:715 |
1 |
1 |
125 |
◊ |
A |
x-1,y,z |
1_455 |
5 |
3 |
25934 |
36.6 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.000 |
39 |
48 |
|
[CU]A:701 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
6 |
6 |
25934 |
36.3 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.177 |
49 |
|
[CU]B:701 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
3 |
3 |
25432 |
36.2 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.177 |
50 |
|
[CU]C:701 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
4 |
4 |
25506 |
36.1 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.177 |
Average: |
36.2 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.177 |
40 |
51 |
|
[CU]A:702 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
6 |
6 |
25934 |
36.2 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.177 |
52 |
|
[CU]C:702 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
4 |
4 |
25506 |
36.1 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.177 |
53 |
|
[CU]B:702 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
3 |
3 |
25432 |
35.7 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.177 |
Average: |
36.0 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.177 |
41 |
54 |
|
[MG]A:707 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
25934 |
30.1 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.041 |
42 |
55 |
|
[EDO]C:711 |
4 |
1 |
185 |
f |
[EDO]A:708 |
x,y,z |
1_555 |
2 |
1 |
183 |
26.1 |
1.0 |
1.000 |
0 |
0 |
0 |
0.000 |
43 |
56 |
|
[EDO]C:709 |
3 |
1 |
183 |
f |
[EDO]B:712 |
x,y,z |
1_555 |
4 |
1 |
185 |
25.8 |
1.0 |
1.000 |
0 |
0 |
0 |
0.000 |
44 |
57 |
|
[EDO]B:713 |
2 |
1 |
186 |
f |
[EDO]B:712 |
x,y,z |
1_555 |
1 |
1 |
185 |
24.3 |
0.7 |
1.000 |
1 |
0 |
0 |
0.000 |
45 |
58 |
|
[EDO]C:712 |
2 |
1 |
185 |
f |
[EDO]C:711 |
x,y,z |
1_555 |
1 |
1 |
185 |
23.8 |
0.7 |
1.000 |
1 |
0 |
0 |
0.000 |
46 |
59 |
|
[O]A:704 |
1 |
1 |
99 |
f |
A |
x,y,z |
1_555 |
6 |
6 |
25934 |
23.7 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.110 |
60 |
|
[O]C:704 |
1 |
1 |
99 |
f |
C |
x,y,z |
1_555 |
4 |
4 |
25506 |
23.7 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.110 |
61 |
|
[O]A:705 |
1 |
1 |
99 |
f |
A |
x,y,z |
1_555 |
6 |
6 |
25934 |
23.5 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.110 |
62 |
|
[O]B:704 |
1 |
1 |
99 |
f |
B |
x,y,z |
1_555 |
3 |
3 |
25432 |
23.5 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.110 |
63 |
|
[O]C:703 |
1 |
1 |
99 |
f |
C |
x,y,z |
1_555 |
4 |
4 |
25506 |
23.4 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.110 |
64 |
|
[O]B:705 |
1 |
1 |
99 |
f |
B |
x,y,z |
1_555 |
3 |
3 |
25432 |
23.3 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.110 |
Average: |
23.5 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.110 |
47 |
65 |
|
[O]B:705 |
1 |
1 |
99 |
f |
[CU]B:702 |
x,y,z |
1_555 |
1 |
1 |
125 |
19.5 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.012 |
48 |
66 |
|
[O]A:705 |
1 |
1 |
99 |
f |
[CU]A:702 |
x,y,z |
1_555 |
1 |
1 |
125 |
19.2 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.026 |
49 |
67 |
|
[O]C:703 |
1 |
1 |
99 |
f |
[CU]C:702 |
x,y,z |
1_555 |
1 |
1 |
125 |
19.2 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.012 |
50 |
68 |
|
[O]A:704 |
1 |
1 |
99 |
f |
[CU]A:701 |
x,y,z |
1_555 |
1 |
1 |
125 |
19.1 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.026 |
51 |
69 |
|
[O]C:704 |
1 |
1 |
99 |
f |
[CU]C:701 |
x,y,z |
1_555 |
1 |
1 |
125 |
18.7 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.012 |
52 |
70 |
|
[O]B:704 |
1 |
1 |
99 |
f |
[CU]B:701 |
x,y,z |
1_555 |
1 |
1 |
125 |
18.7 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.012 |
53 |
71 |
|
[O]B:704 |
1 |
1 |
99 |
f |
[CU]B:702 |
x,y,z |
1_555 |
1 |
1 |
125 |
18.5 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.012 |
54 |
72 |
|
[O]A:705 |
1 |
1 |
99 |
f |
[CU]A:701 |
x,y,z |
1_555 |
1 |
1 |
125 |
18.4 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.026 |
55 |
73 |
|
[O]C:703 |
1 |
1 |
99 |
f |
[CU]C:701 |
x,y,z |
1_555 |
1 |
1 |
125 |
18.4 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.012 |
56 |
74 |
|
[O]C:704 |
1 |
1 |
99 |
f |
[CU]C:702 |
x,y,z |
1_555 |
1 |
1 |
125 |
18.3 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.012 |
57 |
75 |
|
[O]B:705 |
1 |
1 |
99 |
f |
[CU]B:701 |
x,y,z |
1_555 |
1 |
1 |
125 |
18.0 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.012 |
58 |
76 |
|
[O]A:704 |
1 |
1 |
99 |
f |
[CU]A:702 |
x,y,z |
1_555 |
1 |
1 |
125 |
18.0 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.026 |
59 |
77 |
|
[CU]B:702 |
1 |
1 |
125 |
f |
[CU]B:701 |
x,y,z |
1_555 |
1 |
1 |
125 |
16.7 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.025 |
60 |
78 |
|
[CU]C:702 |
1 |
1 |
125 |
f |
[CU]C:701 |
x,y,z |
1_555 |
1 |
1 |
125 |
16.7 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.025 |
61 |
79 |
|
[CU]A:702 |
1 |
1 |
125 |
f |
[CU]A:701 |
x,y,z |
1_555 |
1 |
1 |
125 |
16.6 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.053 |
62 |
80 |
|
[O]A:705 |
1 |
1 |
99 |
f |
[O]A:704 |
x,y,z |
1_555 |
1 |
1 |
99 |
14.5 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
63 |
81 |
|
[O]C:704 |
1 |
1 |
99 |
f |
[O]C:703 |
x,y,z |
1_555 |
1 |
1 |
99 |
14.4 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
64 |
82 |
|
[O]B:705 |
1 |
1 |
99 |
f |
[O]B:704 |
x,y,z |
1_555 |
1 |
1 |
99 |
14.4 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
65 |
83 |
|
[EDO]A:711 |
3 |
1 |
186 |
f |
[MG]B:708 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.3 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.005 |
66 |
84 |
|
[EDO]C:709 |
1 |
1 |
183 |
f |
[EDO]B:713 |
x,y,z |
1_555 |
1 |
1 |
186 |
5.5 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
67 |
85 |
|
[EDO]C:712 |
1 |
1 |
185 |
f |
[EDO]A:708 |
x,y,z |
1_555 |
1 |
1 |
183 |
4.0 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
|