## |
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 |
176 |
42 |
16500 |
◊ |
D |
-x+1/2,-y,z-1/2 |
2_554 |
182 |
44 |
16527 |
1744.5 |
-21.8 |
0.035 |
22 |
10 |
0 |
0.531 |
2 |
|
C |
180 |
42 |
16566 |
◊ |
B |
-x-1,y-1/2,-z+1/2 |
3_445 |
179 |
43 |
16487 |
1739.8 |
-22.0 |
0.034 |
21 |
12 |
0 |
0.531 |
Average: |
1742.2 |
-21.9 |
0.035 |
22 |
11 |
0 |
0.531 |
2 |
3 |
|
C |
71 |
24 |
16566 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
68 |
20 |
16527 |
616.7 |
-7.0 |
0.219 |
6 |
0 |
0 |
0.000 |
3 |
4 |
|
B |
56 |
16 |
16487 |
◊ |
D |
-x-1/2,-y,z-1/2 |
2_454 |
54 |
15 |
16527 |
518.9 |
2.5 |
0.892 |
6 |
7 |
0 |
0.000 |
5 |
|
C |
54 |
15 |
16566 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
53 |
16 |
16500 |
489.4 |
2.0 |
0.863 |
7 |
5 |
0 |
0.000 |
Average: |
504.1 |
2.2 |
0.877 |
7 |
6 |
0 |
0.000 |
4 |
6 |
|
C |
50 |
17 |
16566 |
◊ |
B |
x,y,z |
1_555 |
50 |
15 |
16487 |
491.2 |
-2.5 |
0.493 |
5 |
1 |
0 |
0.000 |
5 |
7 |
|
B |
45 |
11 |
16487 |
◊ |
A |
x,y,z |
1_555 |
40 |
13 |
16500 |
399.3 |
-0.7 |
0.498 |
6 |
4 |
0 |
0.000 |
6 |
8 |
|
[NAG]C:504 |
15 |
1 |
373 |
f |
C |
x,y,z |
1_555 |
47 |
17 |
16566 |
228.0 |
4.0 |
0.525 |
4 |
0 |
0 |
0.000 |
9 |
|
[NAG]A:504 |
15 |
1 |
371 |
f |
A |
x,y,z |
1_555 |
44 |
17 |
16500 |
226.7 |
4.0 |
0.563 |
5 |
0 |
0 |
0.000 |
10 |
|
[NAG]B:501 |
15 |
1 |
371 |
f |
B |
x,y,z |
1_555 |
43 |
17 |
16487 |
226.3 |
4.1 |
0.564 |
4 |
0 |
0 |
0.000 |
11 |
|
[NAG]D:503 |
15 |
1 |
370 |
f |
D |
x,y,z |
1_555 |
47 |
17 |
16527 |
224.6 |
4.0 |
0.535 |
4 |
0 |
0 |
0.000 |
Average: |
226.4 |
4.0 |
0.547 |
4 |
0 |
0 |
0.000 |
7 |
12 |
|
D |
17 |
5 |
16527 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
14 |
5 |
16500 |
139.9 |
1.9 |
0.833 |
2 |
3 |
0 |
0.000 |
8 |
13 |
|
[EDO]B:504 |
4 |
1 |
187 |
◊ |
B |
x,y,z |
1_555 |
15 |
8 |
16487 |
107.9 |
2.8 |
0.442 |
3 |
0 |
0 |
0.000 |
9 |
14 |
|
[EDO]C:503 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
18 |
7 |
16566 |
104.4 |
3.0 |
0.494 |
3 |
0 |
0 |
0.000 |
10 |
15 |
|
[EDO]A:501 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
16500 |
103.4 |
3.2 |
0.499 |
4 |
0 |
0 |
0.000 |
11 |
16 |
|
[EDO]D:501 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
18 |
9 |
16527 |
97.4 |
3.3 |
0.632 |
2 |
0 |
0 |
0.000 |
12 |
17 |
|
[EDO]D:507 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
16527 |
95.8 |
3.1 |
0.437 |
1 |
0 |
0 |
0.000 |
13 |
18 |
|
[SO4]D:511 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
16527 |
95.7 |
-12.7 |
0.882 |
2 |
0 |
0 |
0.218 |
14 |
19 |
|
[EDO]D:506 |
4 |
1 |
181 |
f |
D |
x,y,z |
1_555 |
16 |
7 |
16527 |
94.1 |
2.6 |
0.490 |
2 |
0 |
0 |
0.000 |
15 |
20 |
|
[SO4]B:505 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
16487 |
92.5 |
-11.9 |
0.841 |
3 |
0 |
0 |
0.164 |
16 |
21 |
|
[SO4]C:508 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
7 |
16566 |
92.0 |
-13.7 |
0.585 |
1 |
0 |
0 |
0.175 |
17 |
22 |
|
[SO4]D:510 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
12 |
7 |
16527 |
89.8 |
-13.4 |
0.594 |
1 |
0 |
0 |
0.223 |
18 |
23 |
|
[EDO]C:511 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
11 |
6 |
16566 |
88.8 |
1.7 |
0.228 |
2 |
0 |
0 |
0.000 |
19 |
24 |
|
[SO4]B:506 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
16487 |
88.4 |
-12.9 |
0.619 |
1 |
0 |
0 |
0.166 |
20 |
25 |
|
[EDO]D:508 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
11 |
6 |
16527 |
87.9 |
2.0 |
0.248 |
2 |
0 |
0 |
0.000 |
21 |
26 |
|
[EDO]C:502 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
13 |
5 |
16566 |
87.7 |
3.1 |
0.327 |
3 |
0 |
0 |
0.000 |
22 |
27 |
|
[SO4]A:507 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
16500 |
87.5 |
-11.9 |
0.855 |
2 |
0 |
0 |
0.206 |
23 |
28 |
|
[SO4]C:509 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
16566 |
87.3 |
-11.7 |
0.841 |
2 |
0 |
0 |
0.156 |
24 |
29 |
|
[EDO]C:505 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
24 |
10 |
16566 |
85.6 |
2.5 |
0.468 |
3 |
0 |
0 |
0.000 |
30 |
|
[EDO]A:503 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
25 |
10 |
16500 |
84.9 |
2.4 |
0.467 |
3 |
0 |
0 |
0.000 |
Average: |
85.3 |
2.4 |
0.467 |
3 |
0 |
0 |
0.000 |
25 |
31 |
|
[EDO]B:502 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
27 |
10 |
16487 |
85.6 |
2.4 |
0.470 |
3 |
0 |
0 |
0.000 |
26 |
32 |
|
[EDO]D:504 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
24 |
9 |
16527 |
84.4 |
2.3 |
0.462 |
2 |
0 |
0 |
0.000 |
27 |
33 |
|
[EDO]C:506 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
21 |
8 |
16566 |
80.8 |
2.8 |
0.486 |
5 |
0 |
0 |
0.000 |
34 |
|
[EDO]D:505 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
23 |
9 |
16527 |
80.8 |
2.8 |
0.484 |
4 |
0 |
0 |
0.000 |
Average: |
80.8 |
2.8 |
0.485 |
5 |
0 |
0 |
0.000 |
28 |
35 |
|
[EDO]B:503 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
22 |
8 |
16487 |
80.8 |
2.7 |
0.481 |
4 |
0 |
0 |
0.000 |
29 |
36 |
|
[EDO]A:502 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
22 |
9 |
16500 |
80.0 |
2.6 |
0.475 |
6 |
0 |
0 |
0.000 |
30 |
37 |
|
[SO4]A:506 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
16500 |
79.5 |
-10.4 |
0.939 |
4 |
0 |
0 |
0.195 |
31 |
38 |
|
[EDO]D:502 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
16527 |
79.0 |
3.0 |
0.342 |
3 |
0 |
0 |
0.000 |
32 |
39 |
|
[SO4]C:507 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
16566 |
74.4 |
-9.6 |
0.954 |
4 |
0 |
0 |
0.141 |
33 |
40 |
|
[EDO]C:501 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
16566 |
66.0 |
2.7 |
0.956 |
0 |
0 |
0 |
0.000 |
34 |
41 |
|
D |
8 |
3 |
16527 |
f |
[SO4]A:505 |
-x,y-1/2,-z+1/2 |
3_545 |
5 |
1 |
186 |
61.4 |
-7.1 |
0.950 |
4 |
0 |
0 |
0.143 |
35 |
42 |
|
[EDO]C:510 |
3 |
1 |
185 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
7 |
3 |
16500 |
51.9 |
2.1 |
0.944 |
0 |
0 |
0 |
0.000 |
36 |
43 |
|
B |
6 |
3 |
16487 |
◊ |
[EDO]D:509 |
-x-1/2,-y,z-1/2 |
2_454 |
3 |
1 |
185 |
50.5 |
2.1 |
0.962 |
1 |
0 |
0 |
0.000 |
37 |
44 |
|
A |
3 |
1 |
16500 |
◊ |
[EDO]D:508 |
-x+1/2,-y,z-1/2 |
2_554 |
3 |
1 |
186 |
41.1 |
1.3 |
0.810 |
0 |
0 |
0 |
0.000 |
38 |
45 |
|
[EDO]C:503 |
3 |
1 |
184 |
◊ |
B |
-x-1,y-1/2,-z+1/2 |
3_445 |
6 |
1 |
16487 |
41.0 |
1.3 |
0.259 |
0 |
0 |
0 |
0.000 |
39 |
46 |
|
A |
5 |
2 |
16500 |
◊ |
[EDO]D:506 |
-x+1/2,-y,z-1/2 |
2_554 |
4 |
1 |
181 |
40.8 |
0.8 |
0.725 |
1 |
0 |
0 |
0.000 |
40 |
47 |
|
A |
10 |
1 |
16500 |
◊ |
[NAG]D:503 |
-x+1/2,-y,z-1/2 |
2_554 |
4 |
1 |
370 |
40.5 |
1.1 |
0.519 |
0 |
0 |
0 |
0.000 |
41 |
48 |
|
A |
5 |
2 |
16500 |
◊ |
[EDO]D:509 |
-x+1/2,-y,z-1/2 |
2_554 |
2 |
1 |
185 |
40.5 |
1.4 |
0.646 |
0 |
0 |
0 |
0.000 |
42 |
49 |
|
[NAG]C:504 |
2 |
1 |
373 |
◊ |
B |
-x-1,y-1/2,-z+1/2 |
3_445 |
10 |
1 |
16487 |
39.8 |
1.1 |
0.607 |
0 |
0 |
0 |
0.000 |
50 |
|
[NAG]A:504 |
2 |
1 |
371 |
◊ |
D |
-x+1/2,-y,z-1/2 |
2_554 |
10 |
1 |
16527 |
39.7 |
1.0 |
0.595 |
0 |
0 |
0 |
0.000 |
51 |
|
C |
10 |
1 |
16566 |
◊ |
[NAG]B:501 |
-x-1,y-1/2,-z+1/2 |
3_445 |
2 |
1 |
371 |
39.6 |
1.0 |
0.600 |
0 |
0 |
0 |
0.000 |
Average: |
39.7 |
1.0 |
0.601 |
0 |
0 |
0 |
0.000 |
43 |
52 |
|
[EDO]C:511 |
3 |
1 |
186 |
◊ |
B |
-x-1,y-1/2,-z+1/2 |
3_445 |
3 |
1 |
16487 |
37.7 |
1.2 |
0.818 |
0 |
0 |
0 |
0.000 |
44 |
53 |
|
[EDO]D:509 |
2 |
1 |
185 |
f |
[EDO]D:508 |
x,y,z |
1_555 |
3 |
1 |
186 |
36.5 |
1.9 |
1.000 |
0 |
0 |
0 |
0.000 |
45 |
54 |
|
[EDO]C:511 |
2 |
1 |
186 |
◊ |
[EDO]C:510 |
x,y,z |
1_555 |
3 |
1 |
185 |
35.8 |
1.9 |
0.707 |
0 |
0 |
0 |
0.000 |
46 |
55 |
|
C |
4 |
1 |
16566 |
◊ |
[EDO]B:504 |
-x-1,y-1/2,-z+1/2 |
3_445 |
2 |
1 |
187 |
34.7 |
0.7 |
0.671 |
1 |
0 |
0 |
0.000 |
47 |
56 |
|
[SO4]A:505 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
16500 |
33.7 |
-3.0 |
0.953 |
0 |
0 |
0 |
0.000 |
48 |
57 |
|
[NAG]B:501 |
4 |
1 |
371 |
f |
[EDO]B:503 |
x,y,z |
1_555 |
4 |
1 |
184 |
31.9 |
0.1 |
0.235 |
2 |
0 |
0 |
0.010 |
49 |
58 |
|
[SO4]B:505 |
3 |
1 |
185 |
◊ |
D |
-x-1/2,-y,z-1/2 |
2_454 |
3 |
1 |
16527 |
31.7 |
-2.8 |
0.934 |
0 |
0 |
0 |
0.000 |
50 |
59 |
|
[NAG]D:503 |
6 |
1 |
370 |
f |
[EDO]D:505 |
x,y,z |
1_555 |
4 |
1 |
185 |
31.0 |
0.1 |
0.162 |
2 |
0 |
0 |
0.013 |
60 |
|
[NAG]C:504 |
5 |
1 |
373 |
f |
[EDO]C:506 |
x,y,z |
1_555 |
4 |
1 |
184 |
30.5 |
0.1 |
0.199 |
1 |
0 |
0 |
0.013 |
Average: |
30.7 |
0.1 |
0.180 |
2 |
0 |
0 |
0.013 |
51 |
61 |
|
[NAG]B:501 |
6 |
1 |
371 |
f |
[EDO]B:502 |
x,y,z |
1_555 |
4 |
1 |
183 |
30.8 |
1.3 |
0.358 |
0 |
0 |
0 |
0.000 |
52 |
62 |
|
[NAG]D:503 |
4 |
1 |
370 |
f |
[EDO]D:504 |
x,y,z |
1_555 |
3 |
1 |
184 |
30.5 |
1.3 |
0.463 |
0 |
0 |
0 |
0.000 |
53 |
63 |
|
[EDO]A:503 |
3 |
1 |
184 |
f |
[EDO]A:502 |
x,y,z |
1_555 |
2 |
1 |
183 |
30.3 |
1.8 |
0.707 |
0 |
0 |
0 |
0.000 |
54 |
64 |
|
[EDO]D:505 |
3 |
1 |
185 |
f |
[EDO]D:504 |
x,y,z |
1_555 |
3 |
1 |
184 |
30.2 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
55 |
65 |
|
[NAG]A:504 |
4 |
1 |
371 |
f |
[EDO]A:503 |
x,y,z |
1_555 |
3 |
1 |
184 |
30.1 |
1.3 |
0.508 |
0 |
0 |
0 |
0.000 |
66 |
|
[NAG]C:504 |
4 |
1 |
373 |
f |
[EDO]C:505 |
x,y,z |
1_555 |
4 |
1 |
183 |
29.5 |
1.3 |
0.482 |
0 |
0 |
0 |
0.000 |
Average: |
29.8 |
1.3 |
0.495 |
0 |
0 |
0 |
0.000 |
56 |
67 |
|
[EDO]C:506 |
3 |
1 |
184 |
f |
[EDO]C:505 |
x,y,z |
1_555 |
3 |
1 |
183 |
29.9 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
57 |
68 |
|
[EDO]B:503 |
3 |
1 |
184 |
f |
[EDO]B:502 |
x,y,z |
1_555 |
3 |
1 |
183 |
28.8 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
58 |
69 |
|
[NAG]A:504 |
5 |
1 |
371 |
f |
[EDO]A:502 |
x,y,z |
1_555 |
4 |
1 |
183 |
28.7 |
0.1 |
0.216 |
1 |
0 |
0 |
0.005 |
59 |
70 |
|
[EDO]C:510 |
2 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
2 |
1 |
16566 |
26.4 |
0.2 |
0.528 |
0 |
0 |
0 |
0.000 |
60 |
71 |
|
[EDO]D:506 |
3 |
1 |
181 |
◊ |
[EDO]D:501 |
x,y,z |
1_555 |
2 |
1 |
186 |
26.1 |
0.8 |
1.000 |
1 |
0 |
0 |
0.000 |
61 |
72 |
|
[EDO]D:509 |
2 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
3 |
1 |
16527 |
23.0 |
1.0 |
0.965 |
1 |
0 |
0 |
0.000 |
62 |
73 |
|
[EDO]C:510 |
3 |
1 |
185 |
◊ |
B |
-x-1,y-1/2,-z+1/2 |
3_445 |
3 |
2 |
16487 |
21.8 |
0.4 |
0.666 |
0 |
0 |
0 |
0.000 |
63 |
74 |
|
C |
1 |
1 |
16566 |
◊ |
[SO4]B:505 |
-x-1,y-1/2,-z+1/2 |
3_445 |
1 |
1 |
185 |
9.5 |
-1.3 |
0.394 |
0 |
0 |
0 |
0.016 |
64 |
75 |
|
[EDO]C:502 |
2 |
1 |
184 |
f |
A |
-x,y-1/2,-z+1/2 |
3_545 |
2 |
2 |
16500 |
8.4 |
0.4 |
0.893 |
0 |
0 |
0 |
0.000 |
65 |
76 |
|
[EDO]C:503 |
2 |
1 |
184 |
f |
[EDO]B:504 |
-x-1,y-1/2,-z+1/2 |
3_445 |
2 |
1 |
187 |
4.8 |
0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
66 |
77 |
|
[EDO]C:511 |
1 |
1 |
186 |
f |
A |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
16500 |
3.9 |
0.3 |
0.928 |
0 |
0 |
0 |
0.000 |
67 |
78 |
|
D |
1 |
1 |
16527 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
16566 |
0.3 |
-0.0 |
0.579 |
0 |
0 |
0 |
0.000 |
68 |
79 |
|
A |
1 |
1 |
16500 |
f |
[EDO]D:501 |
-x+1/2,-y,z-1/2 |
2_554 |
1 |
1 |
186 |
0.2 |
0.0 |
0.789 |
0 |
0 |
0 |
0.000 |
|