## |
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 |
412 |
110 |
16821 |
◊ |
A |
x,y,z |
1_555 |
414 |
114 |
16944 |
4035.2 |
-52.6 |
0.019 |
45 |
18 |
0 |
1.000 |
2 |
|
C |
415 |
111 |
16841 |
◊ |
C |
x,-y,-z+1 |
4_556 |
415 |
111 |
16841 |
4024.4 |
-52.0 |
0.019 |
42 |
20 |
0 |
1.000 |
Average: |
4029.8 |
-52.3 |
0.019 |
44 |
19 |
0 |
1.000 |
2 |
3 |
|
C |
57 |
12 |
16841 |
◊ |
B |
x,y,z |
1_555 |
65 |
17 |
16821 |
497.4 |
-0.3 |
0.758 |
3 |
5 |
0 |
0.000 |
3 |
4 |
|
C |
48 |
12 |
16841 |
◊ |
A |
x,y,z |
1_555 |
46 |
17 |
16944 |
410.6 |
-3.3 |
0.355 |
0 |
4 |
0 |
0.000 |
4 |
5 |
|
A |
36 |
15 |
16944 |
◊ |
A |
-x+1/2,-y+1/2,z |
6_555 |
35 |
15 |
16944 |
375.6 |
-5.0 |
0.239 |
0 |
0 |
0 |
0.000 |
6 |
|
B |
34 |
14 |
16821 |
◊ |
B |
-x+1/2,-y+1/2,z |
6_555 |
34 |
14 |
16821 |
368.4 |
-4.8 |
0.237 |
0 |
0 |
0 |
0.000 |
7 |
|
C |
33 |
14 |
16841 |
◊ |
C |
-x,y,-z+1 |
3_556 |
33 |
14 |
16841 |
346.1 |
-4.5 |
0.255 |
4 |
0 |
0 |
0.000 |
Average: |
363.4 |
-4.8 |
0.244 |
1 |
0 |
0 |
0.000 |
5 |
8 |
|
B |
46 |
16 |
16821 |
◊ |
A |
x,y,z-1 |
1_554 |
47 |
16 |
16944 |
352.0 |
-3.4 |
0.483 |
2 |
0 |
0 |
0.000 |
6 |
9 |
|
B |
37 |
8 |
16821 |
◊ |
C |
x,y,z-1 |
1_554 |
43 |
18 |
16841 |
351.4 |
4.1 |
0.887 |
6 |
3 |
0 |
0.000 |
7 |
10 |
|
A |
31 |
10 |
16944 |
◊ |
A |
-x+1,y,-z+1 |
3_656 |
30 |
10 |
16944 |
285.3 |
-1.7 |
0.553 |
2 |
2 |
0 |
0.000 |
8 |
11 |
|
[BEN]B:602 |
9 |
1 |
277 |
f |
B |
x,y,z |
1_555 |
20 |
6 |
16821 |
135.8 |
3.7 |
0.294 |
1 |
0 |
0 |
0.000 |
9 |
12 |
|
[BEN]A:602 |
9 |
1 |
273 |
f |
A |
x,y,z |
1_555 |
20 |
6 |
16944 |
135.7 |
3.7 |
0.289 |
1 |
0 |
0 |
0.000 |
10 |
13 |
|
[BEN]B:601 |
9 |
1 |
277 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
16944 |
115.9 |
2.6 |
0.166 |
0 |
0 |
0 |
0.000 |
11 |
14 |
|
[BEN]A:601 |
9 |
1 |
276 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
16821 |
114.5 |
2.4 |
0.164 |
0 |
0 |
0 |
0.000 |
15 |
|
[BEN]C:601 |
9 |
1 |
277 |
◊ |
C |
x,-y,-z+1 |
4_556 |
13 |
5 |
16841 |
112.4 |
2.6 |
0.155 |
0 |
0 |
0 |
0.000 |
Average: |
113.5 |
2.5 |
0.159 |
0 |
0 |
0 |
0.000 |
12 |
16 |
|
[BEN]C:601 |
7 |
1 |
277 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
16841 |
114.4 |
2.9 |
0.223 |
2 |
0 |
0 |
0.000 |
17 |
|
[BEN]A:601 |
8 |
1 |
276 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
16944 |
113.2 |
3.0 |
0.171 |
2 |
0 |
0 |
0.000 |
Average: |
113.8 |
3.0 |
0.197 |
2 |
0 |
0 |
0.000 |
13 |
18 |
|
[BEN]B:601 |
7 |
1 |
277 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
16821 |
113.4 |
2.8 |
0.211 |
2 |
0 |
0 |
0.000 |
14 |
19 |
|
[EDO]A:604 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
16944 |
102.0 |
2.1 |
0.363 |
0 |
0 |
0 |
0.000 |
15 |
20 |
|
[EDO]A:606 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
16944 |
89.4 |
1.4 |
0.243 |
0 |
0 |
0 |
0.000 |
16 |
21 |
|
[SO4]A:605 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
16944 |
88.5 |
-13.7 |
0.773 |
5 |
0 |
0 |
0.227 |
17 |
22 |
|
[SO4]C:603 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
16841 |
83.4 |
-9.1 |
0.969 |
3 |
0 |
0 |
0.186 |
18 |
23 |
|
[EDO]B:603 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
16821 |
79.9 |
1.7 |
0.795 |
3 |
0 |
0 |
0.000 |
19 |
24 |
|
[EDO]A:603 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
16944 |
77.1 |
1.5 |
0.794 |
3 |
0 |
0 |
0.000 |
20 |
25 |
|
[SO4]C:602 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
16841 |
68.9 |
-7.8 |
0.912 |
1 |
0 |
0 |
0.147 |
21 |
26 |
|
[EDO]B:604 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
16821 |
68.2 |
0.9 |
0.532 |
0 |
0 |
0 |
0.000 |
22 |
27 |
|
[EDO]C:605 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
16841 |
65.7 |
2.5 |
0.966 |
2 |
0 |
0 |
0.000 |
23 |
28 |
|
[EDO]C:604 |
4 |
1 |
186 |
◊ |
C |
x,-y,-z+1 |
4_556 |
6 |
3 |
16841 |
56.6 |
1.7 |
0.940 |
2 |
0 |
0 |
0.000 |
24 |
29 |
|
[EDO]C:606 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
9 |
5 |
16944 |
52.6 |
1.7 |
0.903 |
0 |
0 |
0 |
0.000 |
25 |
30 |
|
[SO4]C:602 |
4 |
1 |
185 |
◊ |
C |
x,-y,-z+1 |
4_556 |
10 |
6 |
16841 |
52.2 |
-6.2 |
0.903 |
1 |
0 |
0 |
0.118 |
26 |
31 |
|
[EDO]C:606 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
16841 |
47.9 |
0.8 |
0.789 |
1 |
0 |
0 |
0.000 |
27 |
32 |
|
[EDO]C:604 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
16841 |
40.1 |
0.7 |
0.775 |
1 |
0 |
0 |
0.000 |
28 |
33 |
|
[EDO]C:605 |
4 |
1 |
185 |
f |
C |
x,-y,-z+1 |
4_556 |
3 |
1 |
16841 |
37.8 |
0.3 |
0.362 |
0 |
0 |
0 |
0.000 |
29 |
34 |
|
[SO4]C:602 |
4 |
1 |
185 |
f |
[EDO]C:604 |
x,y,z |
1_555 |
3 |
1 |
186 |
20.1 |
-1.6 |
0.999 |
0 |
0 |
0 |
0.029 |
30 |
35 |
|
B |
1 |
1 |
16821 |
◊ |
A |
-x+1/2,-y+1/2,z |
6_555 |
1 |
1 |
16944 |
12.6 |
-0.4 |
0.176 |
0 |
0 |
0 |
0.000 |
31 |
36 |
|
B |
1 |
1 |
16821 |
f |
[EDO]C:606 |
x,y,z-1 |
1_554 |
1 |
1 |
185 |
4.3 |
0.1 |
0.575 |
0 |
0 |
0 |
0.000 |
32 |
37 |
|
[SO4]A:605 |
1 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
16821 |
2.6 |
-0.4 |
0.631 |
0 |
0 |
0 |
0.005 |
|