## |
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 |
81 |
20 |
15805 |
◊ |
B |
x-1/2,-y-1/2,-z+1/4 |
6_445 |
80 |
21 |
15626 |
763.1 |
4.5 |
0.785 |
14 |
20 |
0 |
0.024 |
2 |
2 |
|
B |
58 |
18 |
15626 |
x |
B |
-y-1/2,x-1/2,z-1/4 |
3_444 |
50 |
15 |
15626 |
493.8 |
0.4 |
0.496 |
5 |
5 |
0 |
0.000 |
3 |
3 |
|
A |
54 |
17 |
15805 |
x |
A |
-y-1/2,x-1/2,z-1/4 |
3_444 |
52 |
15 |
15805 |
480.6 |
0.6 |
0.564 |
7 |
10 |
0 |
0.000 |
4 |
4 |
|
B |
51 |
16 |
15626 |
◊ |
A |
x,y,z |
1_555 |
42 |
14 |
15805 |
396.8 |
2.4 |
0.698 |
5 |
3 |
0 |
0.000 |
5 |
5 |
|
B |
29 |
12 |
15626 |
◊ |
A |
-y-1/2,x-1/2,z-1/4 |
3_444 |
24 |
7 |
15805 |
240.7 |
-2.2 |
0.210 |
1 |
0 |
0 |
0.013 |
6 |
6 |
|
B |
20 |
8 |
15626 |
◊ |
A |
-x,-y-1,z-1/2 |
2_544 |
24 |
10 |
15805 |
182.3 |
1.8 |
0.729 |
3 |
5 |
0 |
0.000 |
7 |
7 |
|
[EDO]B:415 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
20 |
8 |
15626 |
118.0 |
3.8 |
0.471 |
4 |
0 |
0 |
0.000 |
8 |
8 |
|
[EDO]B:416 |
4 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
20 |
8 |
15626 |
114.2 |
3.1 |
0.369 |
1 |
0 |
0 |
0.000 |
9 |
9 |
|
[SO4]B:401 |
5 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
15 |
8 |
15626 |
114.1 |
-14.8 |
0.827 |
5 |
0 |
0 |
0.086 |
10 |
10 |
|
[SO4]A:401 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
15805 |
113.3 |
-16.8 |
0.655 |
6 |
0 |
0 |
0.098 |
11 |
11 |
|
[EDO]B:408 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
20 |
9 |
15626 |
112.6 |
3.6 |
0.422 |
5 |
0 |
0 |
0.000 |
12 |
12 |
|
[EDO]B:412 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
21 |
9 |
15626 |
106.3 |
3.0 |
0.558 |
1 |
0 |
0 |
0.000 |
13 |
13 |
|
[SO4]A:402 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
16 |
5 |
15805 |
105.1 |
-13.8 |
0.823 |
5 |
0 |
0 |
0.081 |
14 |
14 |
|
[EDO]B:410 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
15 |
8 |
15626 |
104.4 |
3.6 |
0.597 |
4 |
0 |
0 |
0.000 |
15 |
15 |
|
[EDO]A:418 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
17 |
9 |
15805 |
104.0 |
3.4 |
0.590 |
3 |
0 |
0 |
0.000 |
16 |
16 |
|
[SO4]B:403 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
15626 |
102.9 |
-12.3 |
0.865 |
4 |
0 |
0 |
0.071 |
17 |
17 |
|
[SO4]B:405 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
15626 |
102.4 |
-15.5 |
0.774 |
5 |
0 |
0 |
0.089 |
18 |
18 |
|
[EDO]A:417 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
18 |
6 |
15805 |
100.5 |
3.1 |
0.440 |
3 |
0 |
0 |
0.000 |
19 |
|
[EDO]B:409 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
18 |
6 |
15626 |
98.7 |
3.0 |
0.438 |
3 |
0 |
0 |
0.000 |
Average: |
99.6 |
3.1 |
0.439 |
3 |
0 |
0 |
0.000 |
19 |
20 |
|
[EDO]A:409 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
18 |
7 |
15805 |
100.3 |
4.0 |
0.487 |
1 |
0 |
0 |
0.000 |
20 |
21 |
|
[EDO]A:412 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
18 |
7 |
15805 |
99.9 |
2.8 |
0.510 |
0 |
0 |
0 |
0.000 |
21 |
22 |
|
[EDO]A:410 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
18 |
7 |
15805 |
98.8 |
2.6 |
0.412 |
2 |
0 |
0 |
0.000 |
22 |
23 |
|
[EDO]A:419 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
17 |
7 |
15805 |
97.8 |
3.4 |
0.624 |
3 |
0 |
0 |
0.000 |
23 |
24 |
|
[SO4]A:403 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
15805 |
95.1 |
-11.8 |
0.834 |
4 |
0 |
0 |
0.068 |
24 |
25 |
|
[EDO]B:413 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
15 |
8 |
15626 |
95.1 |
3.0 |
0.432 |
3 |
0 |
0 |
0.000 |
25 |
26 |
|
[EDO]A:416 |
4 |
1 |
186 |
f |
B |
x-1/2,-y-1/2,-z+1/4 |
6_445 |
16 |
6 |
15626 |
93.0 |
1.7 |
0.164 |
0 |
0 |
0 |
0.000 |
26 |
27 |
|
[SO4]A:404 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
15805 |
90.7 |
-12.7 |
0.789 |
5 |
0 |
0 |
0.075 |
27 |
28 |
|
[EDO]B:411 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
15626 |
89.6 |
2.1 |
0.240 |
1 |
0 |
0 |
0.000 |
28 |
29 |
|
[EDO]B:414 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
15626 |
89.2 |
2.9 |
0.309 |
4 |
0 |
0 |
0.000 |
29 |
30 |
|
[SO4]B:406 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
15626 |
86.8 |
-12.6 |
0.708 |
2 |
0 |
0 |
0.068 |
30 |
31 |
|
[EDO]A:414 |
4 |
1 |
185 |
◊ |
B |
x-1/2,-y-1/2,-z+1/4 |
6_445 |
16 |
6 |
15626 |
84.7 |
1.9 |
0.258 |
2 |
0 |
0 |
0.000 |
31 |
32 |
|
[SO4]A:407 |
5 |
1 |
184 |
f |
B |
x-1/2,-y-1/2,-z+1/4 |
6_445 |
17 |
7 |
15626 |
84.1 |
-11.5 |
0.557 |
2 |
0 |
0 |
0.062 |
32 |
33 |
|
[SO4]B:402 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
15626 |
83.6 |
-10.3 |
0.821 |
2 |
0 |
0 |
0.057 |
33 |
34 |
|
[SO4]A:405 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
15805 |
82.4 |
-9.5 |
0.922 |
5 |
0 |
0 |
0.059 |
34 |
35 |
|
[EDO]B:407 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
15626 |
82.3 |
1.9 |
0.217 |
1 |
0 |
0 |
0.000 |
35 |
36 |
|
[EDO]A:408 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
14 |
6 |
15805 |
81.6 |
3.1 |
0.312 |
2 |
0 |
0 |
0.000 |
36 |
37 |
|
[SO4]A:407 |
5 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
13 |
6 |
15805 |
77.1 |
-10.5 |
0.514 |
1 |
0 |
0 |
0.055 |
37 |
38 |
|
[SO4]A:406 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
15805 |
72.4 |
-8.3 |
0.962 |
3 |
0 |
0 |
0.049 |
38 |
39 |
|
B |
11 |
3 |
15626 |
◊ |
[EDO]A:413 |
-y-1/2,x-1/2,z-1/4 |
3_444 |
4 |
1 |
184 |
72.3 |
1.2 |
0.544 |
2 |
0 |
0 |
0.000 |
39 |
40 |
|
[EDO]A:411 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
15805 |
71.9 |
2.0 |
0.271 |
1 |
0 |
0 |
0.000 |
40 |
41 |
|
A |
12 |
8 |
15805 |
◊ |
[EDO]A:421 |
-y-1/2,x-1/2,z-1/4 |
3_444 |
4 |
1 |
183 |
70.8 |
1.2 |
0.195 |
1 |
0 |
0 |
0.000 |
41 |
42 |
|
B |
8 |
4 |
15626 |
◊ |
[EDO]A:415 |
-x,-y-1,z-1/2 |
2_544 |
4 |
1 |
184 |
64.8 |
1.4 |
0.141 |
0 |
0 |
0 |
0.000 |
42 |
43 |
|
[EDO]A:420 |
4 |
1 |
184 |
◊ |
A |
-y-1/2,x-1/2,z-1/4 |
3_444 |
10 |
4 |
15805 |
64.2 |
2.1 |
0.263 |
0 |
0 |
0 |
0.000 |
43 |
44 |
|
[EDO]A:421 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
15805 |
63.0 |
1.2 |
0.692 |
1 |
0 |
0 |
0.000 |
44 |
45 |
|
[EDO]A:415 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
15805 |
61.0 |
1.4 |
0.800 |
2 |
0 |
0 |
0.000 |
45 |
46 |
|
[SO4]B:404 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
15626 |
59.6 |
-5.7 |
0.914 |
2 |
0 |
0 |
0.033 |
46 |
47 |
|
[SO4]B:404 |
4 |
1 |
185 |
◊ |
A |
-y-1/2,x-1/2,z-1/4 |
3_444 |
10 |
3 |
15805 |
58.4 |
-6.6 |
0.838 |
2 |
0 |
0 |
0.036 |
47 |
48 |
|
[EDO]B:413 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
5 |
2 |
15805 |
52.1 |
2.8 |
0.990 |
3 |
0 |
0 |
0.000 |
48 |
49 |
|
[EDO]A:416 |
3 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
15805 |
51.3 |
2.2 |
0.326 |
0 |
0 |
0 |
0.000 |
49 |
50 |
|
[EDO]A:420 |
3 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
15805 |
47.0 |
1.1 |
0.696 |
0 |
0 |
0 |
0.000 |
50 |
51 |
|
[EDO]A:411 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
15626 |
46.4 |
2.2 |
0.972 |
1 |
0 |
0 |
0.000 |
51 |
52 |
|
B |
6 |
2 |
15626 |
◊ |
[SO4]A:405 |
-y-1/2,x-1/2,z-1/4 |
3_444 |
4 |
1 |
184 |
45.2 |
-5.8 |
0.546 |
0 |
0 |
0 |
0.028 |
52 |
53 |
|
A |
5 |
1 |
15805 |
f |
[EDO]A:417 |
-y-1/2,x-1/2,z-1/4 |
3_444 |
3 |
1 |
184 |
43.2 |
1.1 |
0.824 |
1 |
0 |
0 |
0.000 |
53 |
54 |
|
B |
4 |
2 |
15626 |
f |
[EDO]A:409 |
-x,-y-1,z-1/2 |
2_544 |
3 |
1 |
185 |
42.8 |
0.3 |
0.478 |
0 |
0 |
0 |
0.000 |
54 |
55 |
|
A |
7 |
3 |
15805 |
◊ |
[SO4]B:405 |
x-1/2,-y-1/2,-z+1/4 |
6_445 |
4 |
1 |
186 |
42.6 |
-4.2 |
0.938 |
0 |
0 |
0 |
0.021 |
55 |
56 |
|
B |
6 |
2 |
15626 |
f |
[EDO]B:409 |
-y-1/2,x-1/2,z-1/4 |
3_444 |
4 |
1 |
184 |
41.4 |
0.4 |
0.485 |
0 |
0 |
0 |
0.000 |
56 |
57 |
|
[EDO]B:412 |
4 |
1 |
185 |
f |
[SO4]B:403 |
x,y,z |
1_555 |
4 |
1 |
185 |
41.3 |
-4.5 |
0.999 |
2 |
0 |
0 |
0.027 |
57 |
58 |
|
[EDO]A:414 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
15805 |
40.6 |
1.7 |
0.857 |
0 |
0 |
0 |
0.000 |
58 |
59 |
|
B |
6 |
2 |
15626 |
◊ |
[SO4]A:406 |
-y-1/2,x-1/2,z-1/4 |
3_444 |
4 |
1 |
184 |
38.9 |
-4.9 |
0.530 |
0 |
0 |
0 |
0.023 |
59 |
60 |
|
[EDO]A:412 |
3 |
1 |
184 |
f |
[SO4]A:403 |
x,y,z |
1_555 |
4 |
1 |
185 |
37.8 |
-4.0 |
0.999 |
2 |
0 |
0 |
0.024 |
60 |
61 |
|
[EDO]A:413 |
2 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
4 |
1 |
15805 |
37.8 |
1.1 |
0.585 |
1 |
0 |
0 |
0.000 |
61 |
62 |
|
[EDO]A:419 |
3 |
1 |
184 |
f |
B |
x-1/2,-y-1/2,-z+1/4 |
6_445 |
6 |
2 |
15626 |
36.8 |
1.8 |
0.948 |
0 |
0 |
0 |
0.000 |
62 |
63 |
|
[EDO]A:414 |
3 |
1 |
185 |
f |
[SO4]A:404 |
x,y,z |
1_555 |
4 |
1 |
184 |
35.7 |
-2.6 |
0.999 |
0 |
0 |
0 |
0.013 |
63 |
64 |
|
[SO4]A:404 |
4 |
1 |
184 |
◊ |
B |
x-1/2,-y-1/2,-z+1/4 |
6_445 |
8 |
3 |
15626 |
35.0 |
-3.5 |
0.922 |
0 |
0 |
0 |
0.017 |
64 |
65 |
|
[EDO]B:414 |
3 |
1 |
184 |
f |
[EDO]A:411 |
x,y,z |
1_555 |
3 |
1 |
185 |
29.4 |
1.3 |
1.000 |
0 |
0 |
0 |
0.000 |
65 |
66 |
|
[SO4]A:405 |
4 |
1 |
184 |
f |
[SO4]A:403 |
x,y,z |
1_555 |
4 |
1 |
185 |
25.3 |
-5.5 |
0.998 |
0 |
0 |
0 |
0.028 |
66 |
67 |
|
[EDO]B:414 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
2 |
2 |
15805 |
24.8 |
1.0 |
0.945 |
0 |
0 |
0 |
0.000 |
67 |
68 |
|
[SO4]B:404 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
15805 |
24.8 |
-2.5 |
0.942 |
1 |
0 |
0 |
0.000 |
68 |
69 |
|
[EDO]B:414 |
3 |
1 |
184 |
f |
[SO4]A:402 |
x,y,z |
1_555 |
3 |
1 |
184 |
24.3 |
-2.2 |
0.996 |
0 |
0 |
0 |
0.011 |
69 |
70 |
|
[EDO]A:420 |
3 |
1 |
184 |
f |
[EDO]A:421 |
-y-1/2,x-1/2,z-1/4 |
3_444 |
2 |
1 |
183 |
23.2 |
0.8 |
1.000 |
1 |
0 |
0 |
0.000 |
70 |
71 |
|
[EDO]B:410 |
3 |
1 |
183 |
f |
B |
-y-1/2,x-1/2,z-1/4 |
3_444 |
3 |
1 |
15626 |
22.6 |
0.9 |
0.914 |
0 |
0 |
0 |
0.000 |
71 |
72 |
|
[EDO]A:418 |
3 |
1 |
184 |
f |
[EDO]A:421 |
-y-1/2,x-1/2,z-1/4 |
3_444 |
2 |
1 |
183 |
22.5 |
0.7 |
1.000 |
1 |
0 |
0 |
0.000 |
72 |
73 |
|
[EDO]B:416 |
3 |
1 |
188 |
f |
[SO4]B:402 |
x,y,z |
1_555 |
1 |
1 |
186 |
19.4 |
-2.0 |
0.894 |
0 |
0 |
0 |
0.010 |
73 |
74 |
|
[SO4]B:404 |
1 |
1 |
185 |
◊ |
[SO4]A:406 |
-y-1/2,x-1/2,z-1/4 |
3_444 |
4 |
1 |
184 |
18.4 |
-4.2 |
0.894 |
0 |
0 |
0 |
0.020 |
74 |
75 |
|
[SO4]A:406 |
3 |
1 |
184 |
f |
[SO4]A:401 |
x,y,z |
1_555 |
1 |
1 |
184 |
16.7 |
-3.7 |
0.891 |
0 |
0 |
0 |
0.019 |
75 |
76 |
|
[EDO]A:411 |
2 |
1 |
185 |
f |
[SO4]A:402 |
x,y,z |
1_555 |
3 |
1 |
184 |
16.3 |
-1.5 |
0.996 |
0 |
0 |
0 |
0.007 |
76 |
77 |
|
[SO4]B:404 |
1 |
1 |
185 |
f |
[SO4]B:403 |
x,y,z |
1_555 |
3 |
1 |
185 |
16.2 |
-3.8 |
0.891 |
0 |
0 |
0 |
0.019 |
77 |
78 |
|
[EDO]A:408 |
2 |
1 |
184 |
f |
B |
x-1/2,-y-1/2,-z+1/4 |
6_445 |
4 |
2 |
15626 |
13.7 |
0.2 |
0.776 |
0 |
0 |
0 |
0.000 |
78 |
79 |
|
[EDO]A:413 |
2 |
1 |
184 |
f |
[SO4]A:403 |
x,y,z |
1_555 |
1 |
1 |
185 |
12.0 |
-1.2 |
0.894 |
0 |
0 |
0 |
0.006 |
79 |
80 |
|
[EDO]A:413 |
1 |
1 |
184 |
f |
[SO4]A:405 |
x,y,z |
1_555 |
1 |
1 |
184 |
10.9 |
-1.2 |
0.894 |
0 |
0 |
0 |
0.006 |
80 |
81 |
|
[EDO]A:418 |
3 |
1 |
184 |
◊ |
A |
-y-1/2,x-1/2,z-1/4 |
3_444 |
1 |
1 |
15805 |
10.7 |
0.3 |
0.913 |
0 |
0 |
0 |
0.000 |
81 |
82 |
|
[EDO]A:411 |
2 |
1 |
185 |
f |
[EDO]A:410 |
x,y,z |
1_555 |
1 |
1 |
183 |
9.9 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
82 |
83 |
|
B |
1 |
1 |
15626 |
◊ |
[EDO]A:413 |
-x,-y-1,z-1/2 |
2_544 |
2 |
1 |
184 |
7.3 |
0.5 |
0.949 |
0 |
0 |
0 |
0.000 |
83 |
84 |
|
A |
1 |
1 |
15805 |
f |
[EDO]B:407 |
x-1/2,-y-1/2,-z+1/4 |
6_445 |
1 |
1 |
185 |
6.0 |
0.2 |
0.903 |
0 |
0 |
0 |
0.000 |
84 |
85 |
|
[EDO]B:412 |
1 |
1 |
185 |
f |
[SO4]B:404 |
x,y,z |
1_555 |
1 |
1 |
185 |
4.4 |
-0.5 |
0.894 |
0 |
0 |
0 |
0.002 |
85 |
86 |
|
[EDO]A:412 |
1 |
1 |
184 |
f |
[SO4]A:405 |
x,y,z |
1_555 |
1 |
1 |
184 |
4.4 |
-0.5 |
0.894 |
0 |
0 |
0 |
0.003 |
86 |
87 |
|
[EDO]B:415 |
1 |
1 |
183 |
f |
[SO4]B:406 |
x,y,z |
1_555 |
1 |
1 |
185 |
4.3 |
-0.5 |
1.000 |
0 |
0 |
0 |
0.002 |
87 |
88 |
|
[EDO]A:410 |
1 |
1 |
183 |
f |
[SO4]A:402 |
x,y,z |
1_555 |
1 |
1 |
184 |
2.6 |
-0.3 |
1.000 |
0 |
0 |
0 |
0.001 |
88 |
89 |
|
[SO4]B:406 |
1 |
1 |
185 |
◊ |
A |
-y-1/2,x-1/2,z-1/4 |
3_444 |
1 |
1 |
15805 |
1.3 |
-0.1 |
0.827 |
0 |
0 |
0 |
0.000 |
89 |
90 |
|
[SO4]B:403 |
1 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
15805 |
0.1 |
-0.0 |
0.795 |
0 |
0 |
0 |
0.000 |
|