## |
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 |
457 |
116 |
18390 |
◊ |
A |
x,y,z |
1_555 |
466 |
115 |
18367 |
4510.2 |
-49.5 |
0.008 |
67 |
13 |
0 |
0.614 |
2 |
|
D |
465 |
115 |
18476 |
◊ |
C |
x,y,z |
1_555 |
448 |
115 |
18310 |
4477.6 |
-47.9 |
0.006 |
65 |
14 |
0 |
0.614 |
Average: |
4493.9 |
-48.7 |
0.007 |
66 |
14 |
0 |
0.614 |
2 |
3 |
|
D |
117 |
35 |
18476 |
◊ |
B |
x,y,z |
1_555 |
107 |
34 |
18390 |
1073.2 |
-3.1 |
0.603 |
14 |
8 |
0 |
0.168 |
4 |
|
C |
111 |
35 |
18310 |
◊ |
A |
x,y,z |
1_555 |
110 |
34 |
18367 |
1070.4 |
-4.5 |
0.532 |
13 |
8 |
0 |
0.168 |
Average: |
1071.8 |
-3.8 |
0.567 |
14 |
8 |
0 |
0.168 |
3 |
5 |
|
C |
42 |
9 |
18310 |
◊ |
B |
x-y,-y+1,-z+1/3 |
5_565 |
42 |
11 |
18390 |
345.2 |
0.7 |
0.723 |
3 |
0 |
0 |
0.000 |
6 |
|
D |
41 |
10 |
18476 |
◊ |
A |
x-y,-y+1,-z+1/3 |
5_565 |
31 |
7 |
18367 |
307.8 |
0.9 |
0.745 |
6 |
1 |
0 |
0.000 |
Average: |
326.5 |
0.8 |
0.734 |
5 |
1 |
0 |
0.000 |
4 |
7 |
|
[IK2]C:450 |
21 |
1 |
499 |
◊ |
C |
x,y,z |
1_555 |
51 |
19 |
18310 |
307.8 |
0.7 |
0.591 |
6 |
0 |
0 |
0.029 |
8 |
|
[IK2]D:450 |
21 |
1 |
496 |
◊ |
D |
x,y,z |
1_555 |
48 |
17 |
18476 |
306.5 |
0.6 |
0.564 |
6 |
0 |
0 |
0.029 |
9 |
|
[IK2]A:450 |
21 |
1 |
495 |
◊ |
A |
x,y,z |
1_555 |
49 |
18 |
18367 |
305.9 |
0.7 |
0.605 |
6 |
0 |
0 |
0.029 |
10 |
|
[IK2]B:450 |
21 |
1 |
493 |
◊ |
B |
x,y,z |
1_555 |
51 |
18 |
18390 |
303.1 |
0.6 |
0.602 |
5 |
0 |
0 |
0.029 |
Average: |
305.8 |
0.6 |
0.591 |
6 |
0 |
0 |
0.029 |
5 |
11 |
|
B |
35 |
8 |
18390 |
◊ |
D |
x-y,-y+1,-z+1/3 |
5_565 |
35 |
9 |
18476 |
288.9 |
-4.7 |
0.188 |
1 |
0 |
0 |
0.000 |
6 |
12 |
|
A |
22 |
6 |
18367 |
◊ |
D |
-y+1,x-y,z-1/3 |
2_654 |
32 |
10 |
18476 |
227.8 |
-0.2 |
0.642 |
5 |
4 |
0 |
0.000 |
7 |
13 |
|
D |
28 |
10 |
18476 |
◊ |
B |
x-y,-y+1,-z+1/3 |
5_565 |
26 |
10 |
18390 |
216.6 |
-2.2 |
0.379 |
2 |
0 |
0 |
0.000 |
8 |
14 |
|
[IK2]C:450 |
12 |
1 |
499 |
f |
D |
x,y,z |
1_555 |
15 |
7 |
18476 |
113.8 |
-2.5 |
0.440 |
4 |
0 |
0 |
0.125 |
15 |
|
[IK2]B:450 |
12 |
1 |
493 |
f |
A |
x,y,z |
1_555 |
15 |
7 |
18367 |
111.8 |
-2.4 |
0.447 |
4 |
0 |
0 |
0.125 |
16 |
|
[IK2]D:450 |
12 |
1 |
496 |
f |
C |
x,y,z |
1_555 |
14 |
7 |
18310 |
110.8 |
-2.1 |
0.454 |
5 |
0 |
0 |
0.125 |
17 |
|
[IK2]A:450 |
12 |
1 |
495 |
f |
B |
x,y,z |
1_555 |
14 |
7 |
18390 |
108.1 |
-2.1 |
0.472 |
3 |
0 |
0 |
0.125 |
Average: |
111.1 |
-2.3 |
0.453 |
4 |
0 |
0 |
0.125 |
9 |
18 |
|
[EDO]D:1412 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
11 |
6 |
18476 |
103.6 |
3.1 |
0.461 |
2 |
0 |
0 |
0.000 |
19 |
|
[EDO]B:1414 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
18390 |
101.8 |
3.0 |
0.449 |
2 |
0 |
0 |
0.000 |
Average: |
102.7 |
3.1 |
0.455 |
2 |
0 |
0 |
0.000 |
10 |
20 |
|
[EDO]D:1408 |
4 |
1 |
182 |
◊ |
D |
x,y,z |
1_555 |
17 |
6 |
18476 |
103.3 |
3.1 |
0.485 |
2 |
0 |
0 |
0.000 |
11 |
21 |
|
[EDO]A:1406 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
19 |
8 |
18367 |
101.3 |
2.6 |
0.457 |
3 |
0 |
0 |
0.000 |
22 |
|
[EDO]C:1407 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
15 |
7 |
18310 |
98.7 |
2.4 |
0.440 |
3 |
0 |
0 |
0.000 |
Average: |
100.0 |
2.5 |
0.448 |
3 |
0 |
0 |
0.000 |
12 |
23 |
|
[SO4]D:1306 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
18476 |
87.2 |
-7.9 |
0.983 |
5 |
0 |
0 |
0.123 |
13 |
24 |
|
D |
16 |
7 |
18476 |
◊ |
[EDO]A:1411 |
x-y,-y+1,-z+1/3 |
5_565 |
4 |
1 |
184 |
84.7 |
2.8 |
0.475 |
0 |
0 |
0 |
0.000 |
14 |
25 |
|
[EDO]C:1409 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
17 |
9 |
18367 |
81.8 |
2.4 |
0.495 |
1 |
0 |
0 |
0.000 |
15 |
26 |
|
A |
10 |
4 |
18367 |
◊ |
A |
y,x,-z |
4_555 |
8 |
3 |
18367 |
77.6 |
-2.1 |
0.162 |
0 |
0 |
0 |
0.000 |
16 |
27 |
|
[SO4]B:1305 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
18390 |
77.0 |
-6.4 |
0.984 |
3 |
0 |
0 |
0.094 |
17 |
28 |
|
[SO4]C:1303 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
18310 |
77.0 |
-9.7 |
0.849 |
3 |
0 |
0 |
0.162 |
18 |
29 |
|
[EDO]B:1405 |
4 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
10 |
5 |
18476 |
75.6 |
1.8 |
0.257 |
3 |
0 |
0 |
0.000 |
30 |
|
[EDO]A:1410 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
11 |
7 |
18367 |
68.4 |
1.5 |
0.258 |
2 |
0 |
0 |
0.000 |
Average: |
72.0 |
1.6 |
0.258 |
3 |
0 |
0 |
0.000 |
19 |
31 |
|
[EDO]B:1405 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
18390 |
75.6 |
1.8 |
0.261 |
3 |
0 |
0 |
0.000 |
32 |
|
[EDO]A:1410 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
12 |
7 |
18310 |
70.5 |
1.6 |
0.258 |
3 |
0 |
0 |
0.000 |
Average: |
73.1 |
1.7 |
0.260 |
3 |
0 |
0 |
0.000 |
20 |
33 |
|
[SO4]D:1304 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
18476 |
74.6 |
-9.1 |
0.860 |
5 |
0 |
0 |
0.159 |
34 |
|
[SO4]A:1301 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
18367 |
71.7 |
-9.1 |
0.874 |
4 |
0 |
0 |
0.159 |
Average: |
73.1 |
-9.1 |
0.867 |
5 |
0 |
0 |
0.159 |
21 |
35 |
|
[EDO]A:1401 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
14 |
8 |
18367 |
74.1 |
1.7 |
0.233 |
4 |
0 |
0 |
0.000 |
36 |
|
[EDO]B:1402 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
13 |
8 |
18390 |
73.3 |
1.8 |
0.238 |
4 |
0 |
0 |
0.000 |
Average: |
73.7 |
1.7 |
0.236 |
4 |
0 |
0 |
0.001 |
22 |
37 |
|
[EDO]C:1403 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
12 |
7 |
18310 |
73.9 |
1.3 |
0.174 |
4 |
0 |
0 |
0.007 |
38 |
|
[EDO]D:1404 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
13 |
8 |
18476 |
73.1 |
1.7 |
0.229 |
4 |
0 |
0 |
0.007 |
Average: |
73.5 |
1.5 |
0.201 |
4 |
0 |
0 |
0.007 |
23 |
39 |
|
[SO4]B:1302 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
18390 |
72.9 |
-9.2 |
0.881 |
2 |
0 |
0 |
0.122 |
24 |
40 |
|
[SO4]D:1310 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
18476 |
72.3 |
-9.9 |
0.734 |
3 |
0 |
0 |
0.137 |
25 |
41 |
|
[EDO]D:1413 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
13 |
5 |
18476 |
72.2 |
1.5 |
0.207 |
1 |
0 |
0 |
0.000 |
26 |
42 |
|
[EDO]D:1413 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
18310 |
71.4 |
1.4 |
0.213 |
1 |
0 |
0 |
0.000 |
27 |
43 |
|
[SO4]A:1307 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
18367 |
69.0 |
-9.3 |
0.762 |
2 |
0 |
0 |
0.149 |
28 |
44 |
|
[SO4]C:1309 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
11 |
3 |
18310 |
68.8 |
-9.0 |
0.809 |
2 |
0 |
0 |
0.145 |
29 |
45 |
|
[SO4]B:1308 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
18390 |
68.5 |
-8.8 |
0.817 |
2 |
0 |
0 |
0.118 |
30 |
46 |
|
[EDO]C:1409 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
18310 |
66.5 |
1.7 |
0.303 |
4 |
0 |
0 |
0.001 |
31 |
47 |
|
[EDO]A:1401 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
18390 |
63.3 |
1.9 |
0.378 |
0 |
0 |
0 |
0.000 |
32 |
48 |
|
[EDO]C:1403 |
4 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
9 |
4 |
18476 |
62.8 |
2.0 |
0.361 |
0 |
0 |
0 |
0.000 |
33 |
49 |
|
[EDO]B:1402 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
18367 |
62.7 |
2.0 |
0.354 |
0 |
0 |
0 |
0.000 |
34 |
50 |
|
[EDO]D:1404 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
18310 |
62.0 |
2.1 |
0.370 |
0 |
0 |
0 |
0.000 |
35 |
51 |
|
[EDO]C:1407 |
3 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
18476 |
50.4 |
2.0 |
0.319 |
1 |
0 |
0 |
0.000 |
52 |
|
[EDO]A:1406 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
18390 |
47.8 |
1.9 |
0.912 |
1 |
0 |
0 |
0.000 |
Average: |
49.1 |
1.9 |
0.616 |
1 |
0 |
0 |
0.000 |
36 |
53 |
|
[EDO]A:1411 |
3 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
7 |
2 |
18367 |
48.4 |
1.0 |
0.728 |
1 |
0 |
0 |
0.000 |
37 |
54 |
|
[EDO]D:1408 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
18310 |
45.2 |
1.6 |
0.918 |
1 |
0 |
0 |
0.000 |
38 |
55 |
|
[SO4]C:1311 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
6 |
1 |
18310 |
43.6 |
-5.7 |
0.594 |
0 |
0 |
0 |
0.084 |
39 |
56 |
|
[SO4]A:1301 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
6 |
1 |
18310 |
40.4 |
-4.2 |
0.906 |
1 |
0 |
0 |
0.068 |
57 |
|
[SO4]D:1304 |
3 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
18390 |
38.3 |
-3.9 |
0.833 |
0 |
0 |
0 |
0.068 |
Average: |
39.3 |
-4.0 |
0.870 |
1 |
0 |
0 |
0.068 |
40 |
58 |
|
[SO4]C:1303 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
18367 |
40.3 |
-3.5 |
0.973 |
2 |
0 |
0 |
0.064 |
41 |
59 |
|
A |
5 |
3 |
18367 |
◊ |
[SO4]C:1311 |
-y+1,x-y,z-1/3 |
2_654 |
4 |
1 |
184 |
35.0 |
-3.7 |
0.869 |
1 |
0 |
0 |
0.000 |
42 |
60 |
|
[SO4]C:1311 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
18476 |
31.7 |
-3.1 |
0.973 |
1 |
0 |
0 |
0.025 |
43 |
61 |
|
B |
5 |
2 |
18390 |
◊ |
B |
y,x,-z |
4_555 |
5 |
2 |
18390 |
31.4 |
0.4 |
0.740 |
0 |
0 |
0 |
0.000 |
44 |
62 |
|
D |
3 |
2 |
18476 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
18367 |
21.9 |
0.4 |
0.792 |
0 |
0 |
0 |
0.000 |
63 |
|
C |
2 |
1 |
18310 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
18390 |
18.8 |
0.3 |
0.791 |
0 |
0 |
0 |
0.000 |
Average: |
20.3 |
0.4 |
0.791 |
0 |
0 |
0 |
0.000 |
45 |
64 |
|
[SO4]B:1302 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
5 |
1 |
18476 |
21.5 |
-3.0 |
0.603 |
0 |
0 |
0 |
0.036 |
46 |
65 |
|
[EDO]C:1409 |
2 |
1 |
183 |
f |
[EDO]A:1410 |
x,y,z |
1_555 |
2 |
1 |
184 |
21.1 |
1.1 |
1.000 |
0 |
0 |
0 |
0.000 |
47 |
66 |
|
A |
3 |
1 |
18367 |
◊ |
D |
x-y,-y+1,-z+1/3 |
5_565 |
4 |
2 |
18476 |
14.1 |
0.4 |
0.768 |
0 |
0 |
0 |
0.000 |
67 |
|
B |
2 |
2 |
18390 |
◊ |
C |
x-y,-y+1,-z+1/3 |
5_565 |
2 |
2 |
18310 |
3.7 |
0.1 |
0.691 |
0 |
0 |
0 |
0.000 |
Average: |
8.9 |
0.2 |
0.729 |
0 |
0 |
0 |
0.000 |
48 |
68 |
|
[EDO]D:1412 |
1 |
1 |
184 |
f |
[SO4]D:1306 |
x,y,z |
1_555 |
1 |
1 |
185 |
11.8 |
-1.3 |
0.894 |
0 |
0 |
0 |
0.016 |
49 |
69 |
|
[SO4]B:1305 |
1 |
1 |
185 |
◊ |
D |
x-y,-y+1,-z+1/3 |
5_565 |
2 |
1 |
18476 |
9.1 |
-1.3 |
0.545 |
0 |
0 |
0 |
0.000 |
50 |
70 |
|
[EDO]B:1414 |
1 |
1 |
182 |
f |
[SO4]B:1305 |
x,y,z |
1_555 |
2 |
1 |
185 |
9.0 |
-0.9 |
0.980 |
0 |
0 |
0 |
0.011 |
51 |
71 |
|
B |
3 |
2 |
18390 |
◊ |
A |
y,x,-z |
4_555 |
4 |
3 |
18367 |
5.9 |
0.1 |
0.680 |
0 |
0 |
0 |
0.000 |
52 |
72 |
|
C |
1 |
1 |
18310 |
◊ |
A |
x-y,-y,-z+1/3 |
5_555 |
2 |
1 |
18367 |
4.2 |
0.1 |
0.706 |
0 |
0 |
0 |
0.000 |
53 |
73 |
|
B |
2 |
1 |
18390 |
◊ |
[SO4]D:1306 |
x-y,-y+1,-z+1/3 |
5_565 |
1 |
1 |
185 |
2.6 |
-0.4 |
0.738 |
0 |
0 |
0 |
0.000 |
|