## |
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 |
113 |
25 |
17065 |
◊ |
B |
x,y,z-1 |
1_554 |
104 |
27 |
16893 |
1021.7 |
-6.8 |
0.305 |
9 |
2 |
0 |
0.000 |
2 |
|
B |
108 |
25 |
16893 |
◊ |
A |
x,y,z |
1_555 |
106 |
26 |
17065 |
1009.7 |
-6.3 |
0.355 |
13 |
2 |
0 |
0.000 |
Average: |
1015.7 |
-6.5 |
0.330 |
11 |
2 |
0 |
0.000 |
2 |
3 |
|
B |
90 |
24 |
16893 |
◊ |
A |
-x+2,y-1/2,-z+2 |
2_747 |
70 |
25 |
17065 |
788.5 |
0.0 |
0.714 |
8 |
2 |
0 |
0.000 |
4 |
|
B |
67 |
19 |
16893 |
◊ |
A |
-x+1,y-1/2,-z+2 |
2_647 |
82 |
21 |
17065 |
680.7 |
-1.5 |
0.622 |
7 |
3 |
0 |
0.000 |
Average: |
734.6 |
-0.7 |
0.668 |
8 |
3 |
0 |
0.000 |
3 |
5 |
|
[38Z]A:418 |
44 |
1 |
882 |
f |
A |
x,y,z |
1_555 |
92 |
28 |
17065 |
641.6 |
1.4 |
0.391 |
3 |
0 |
0 |
0.000 |
6 |
|
[38Z]B:412 |
44 |
1 |
884 |
f |
B |
x,y,z |
1_555 |
92 |
28 |
16893 |
639.8 |
1.1 |
0.345 |
2 |
0 |
0 |
0.000 |
Average: |
640.7 |
1.2 |
0.368 |
3 |
0 |
0 |
0.000 |
4 |
7 |
|
A |
43 |
13 |
17065 |
◊ |
B |
x-1,y,z-1 |
1_454 |
39 |
13 |
16893 |
427.4 |
2.3 |
0.801 |
12 |
4 |
0 |
0.000 |
5 |
8 |
|
A |
21 |
6 |
17065 |
◊ |
B |
x-1,y,z |
1_455 |
22 |
8 |
16893 |
181.4 |
0.6 |
0.665 |
4 |
0 |
0 |
0.000 |
6 |
9 |
|
[DMS]A:414 |
4 |
1 |
204 |
f |
A |
x,y,z |
1_555 |
20 |
9 |
17065 |
138.8 |
2.8 |
0.517 |
1 |
0 |
0 |
0.000 |
10 |
|
[DMS]B:408 |
4 |
1 |
205 |
f |
B |
x,y,z |
1_555 |
21 |
10 |
16893 |
138.4 |
3.0 |
0.530 |
1 |
0 |
0 |
0.000 |
Average: |
138.6 |
2.9 |
0.523 |
1 |
0 |
0 |
0.000 |
7 |
11 |
|
B |
14 |
3 |
16893 |
x |
B |
x,y,z-1 |
1_554 |
19 |
6 |
16893 |
133.2 |
-2.6 |
0.210 |
1 |
0 |
0 |
0.000 |
12 |
|
A |
13 |
3 |
17065 |
x |
A |
x,y,z-1 |
1_554 |
17 |
5 |
17065 |
132.7 |
-2.7 |
0.181 |
1 |
0 |
0 |
0.000 |
Average: |
132.9 |
-2.7 |
0.196 |
1 |
0 |
0 |
0.000 |
8 |
13 |
|
[EDO]B:407 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
20 |
8 |
16893 |
123.6 |
4.5 |
0.734 |
2 |
0 |
0 |
0.000 |
9 |
14 |
|
[EDO]A:404 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
24 |
9 |
17065 |
122.2 |
4.3 |
0.722 |
4 |
0 |
0 |
0.000 |
10 |
15 |
|
[DMS]A:415 |
4 |
1 |
205 |
f |
A |
x,y,z |
1_555 |
25 |
8 |
17065 |
120.3 |
2.9 |
0.495 |
1 |
0 |
0 |
0.000 |
11 |
16 |
|
[EDO]B:405 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
21 |
9 |
16893 |
120.0 |
3.4 |
0.578 |
3 |
0 |
0 |
0.000 |
17 |
|
[EDO]A:408 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
21 |
9 |
17065 |
117.4 |
3.2 |
0.581 |
3 |
0 |
0 |
0.000 |
Average: |
118.7 |
3.3 |
0.580 |
3 |
0 |
0 |
0.000 |
12 |
18 |
|
[EDO]B:402 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
24 |
9 |
16893 |
119.0 |
4.2 |
0.510 |
4 |
0 |
0 |
0.000 |
13 |
19 |
|
[EDO]B:401 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
16893 |
116.9 |
4.1 |
0.701 |
4 |
0 |
0 |
0.000 |
14 |
20 |
|
[EDO]A:402 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
19 |
7 |
17065 |
111.4 |
3.7 |
0.503 |
1 |
0 |
0 |
0.000 |
15 |
21 |
|
[EDO]A:409 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
17 |
8 |
17065 |
110.0 |
2.9 |
0.420 |
0 |
0 |
0 |
0.000 |
16 |
22 |
|
[EDO]A:401 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
19 |
8 |
17065 |
108.6 |
3.2 |
0.460 |
1 |
0 |
0 |
0.000 |
17 |
23 |
|
[EDO]B:404 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
20 |
8 |
16893 |
107.4 |
3.1 |
0.446 |
0 |
0 |
0 |
0.000 |
18 |
24 |
|
[EDO]A:403 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
14 |
4 |
17065 |
98.4 |
2.2 |
0.410 |
1 |
0 |
0 |
0.000 |
19 |
25 |
|
[EDO]A:406 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
17065 |
97.6 |
3.0 |
0.469 |
2 |
0 |
0 |
0.000 |
20 |
26 |
|
[SO4]B:411 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
16893 |
90.7 |
-12.2 |
0.916 |
5 |
0 |
0 |
0.084 |
27 |
|
[SO4]A:417 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
17065 |
90.3 |
-12.1 |
0.912 |
4 |
0 |
0 |
0.084 |
Average: |
90.5 |
-12.2 |
0.914 |
5 |
0 |
0 |
0.084 |
21 |
28 |
|
[EDO]B:406 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
15 |
4 |
16893 |
90.1 |
1.7 |
0.217 |
0 |
0 |
0 |
0.000 |
22 |
29 |
|
[EDO]A:407 |
4 |
1 |
181 |
◊ |
A |
x,y,z |
1_555 |
20 |
5 |
17065 |
90.0 |
2.1 |
0.240 |
2 |
0 |
0 |
0.000 |
23 |
30 |
|
[EDO]A:411 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
4 |
17065 |
85.1 |
1.3 |
0.200 |
1 |
0 |
0 |
0.000 |
24 |
31 |
|
[EDO]A:410 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
17065 |
75.3 |
1.6 |
0.202 |
0 |
0 |
0 |
0.000 |
25 |
32 |
|
[EDO]A:412 |
4 |
1 |
183 |
◊ |
A |
x,y,z-1 |
1_554 |
8 |
4 |
17065 |
73.5 |
1.4 |
0.149 |
0 |
0 |
0 |
0.000 |
26 |
33 |
|
[EDO]A:405 |
3 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
11 |
3 |
17065 |
72.6 |
2.0 |
0.500 |
0 |
0 |
0 |
0.000 |
27 |
34 |
|
[EDO]A:413 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
17065 |
71.5 |
1.7 |
0.226 |
1 |
0 |
0 |
0.000 |
28 |
35 |
|
[EDO]B:403 |
3 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
16893 |
68.0 |
1.6 |
0.226 |
0 |
0 |
0 |
0.000 |
29 |
36 |
|
[EDO]A:407 |
4 |
1 |
181 |
f |
B |
x-1,y,z-1 |
1_454 |
12 |
4 |
16893 |
59.8 |
0.9 |
0.726 |
3 |
0 |
0 |
0.002 |
30 |
37 |
|
[CL]B:410 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
16893 |
58.5 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.046 |
31 |
38 |
|
[CL]A:416 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
17065 |
56.0 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.053 |
39 |
|
[CL]B:409 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
9 |
6 |
16893 |
55.3 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.053 |
Average: |
55.7 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.053 |
32 |
40 |
|
B |
8 |
3 |
16893 |
◊ |
[EDO]A:413 |
-x+1,y-1/2,-z+2 |
2_647 |
4 |
1 |
184 |
54.3 |
1.6 |
0.833 |
1 |
0 |
0 |
0.000 |
33 |
41 |
|
B |
9 |
3 |
16893 |
f |
[EDO]A:405 |
-x+1,y-1/2,-z+2 |
2_647 |
3 |
1 |
186 |
50.6 |
0.9 |
0.630 |
0 |
0 |
0 |
0.000 |
34 |
42 |
|
[EDO]B:403 |
3 |
1 |
185 |
f |
A |
-x+2,y-1/2,-z+2 |
2_747 |
9 |
3 |
17065 |
49.7 |
0.8 |
0.613 |
0 |
0 |
0 |
0.000 |
35 |
43 |
|
[EDO]A:413 |
3 |
1 |
184 |
◊ |
[EDO]A:405 |
x,y,z |
1_555 |
2 |
1 |
186 |
36.1 |
2.1 |
0.707 |
0 |
0 |
0 |
0.000 |
36 |
44 |
|
[DMS]A:415 |
3 |
1 |
205 |
f |
[EDO]A:406 |
x,y,z |
1_555 |
2 |
1 |
185 |
34.3 |
0.8 |
0.177 |
0 |
0 |
0 |
0.000 |
37 |
45 |
|
A |
6 |
2 |
17065 |
◊ |
[CL]B:409 |
x,y,z-1 |
1_554 |
1 |
1 |
125 |
31.8 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
46 |
|
[CL]A:416 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
16893 |
29.8 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
30.8 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
38 |
47 |
|
[EDO]A:412 |
2 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
2 |
1 |
17065 |
30.6 |
1.3 |
0.637 |
0 |
0 |
0 |
0.000 |
39 |
48 |
|
[EDO]A:409 |
2 |
1 |
185 |
f |
[EDO]A:408 |
x,y,z |
1_555 |
1 |
1 |
184 |
19.7 |
0.9 |
1.000 |
0 |
0 |
0 |
0.000 |
40 |
49 |
|
[EDO]B:407 |
2 |
1 |
184 |
f |
A |
-x+2,y-1/2,-z+2 |
2_747 |
5 |
3 |
17065 |
12.7 |
0.1 |
0.760 |
0 |
0 |
0 |
0.000 |
41 |
50 |
|
[38Z]A:418 |
1 |
1 |
882 |
f |
[EDO]A:413 |
x,y,z |
1_555 |
1 |
1 |
184 |
8.7 |
-0.1 |
0.544 |
0 |
0 |
0 |
0.000 |
42 |
51 |
|
[SO4]A:417 |
1 |
1 |
187 |
f |
[EDO]A:403 |
x,y,z |
1_555 |
2 |
1 |
184 |
8.5 |
-0.9 |
0.894 |
0 |
0 |
0 |
0.000 |
43 |
52 |
|
B |
3 |
1 |
16893 |
◊ |
[38Z]A:418 |
-x+1,y-1/2,-z+2 |
2_647 |
2 |
1 |
882 |
8.3 |
0.1 |
0.554 |
0 |
0 |
0 |
0.000 |
44 |
53 |
|
A |
1 |
1 |
17065 |
x |
A |
x-1,y,z |
1_455 |
1 |
1 |
17065 |
7.4 |
0.4 |
0.871 |
0 |
0 |
0 |
0.000 |
45 |
54 |
|
[SO4]B:411 |
1 |
1 |
185 |
f |
[EDO]B:406 |
x,y,z |
1_555 |
2 |
1 |
184 |
6.9 |
-0.7 |
0.894 |
0 |
0 |
0 |
0.004 |
|