## |
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 |
294 |
75 |
21280 |
◊ |
A |
x,y,z |
1_555 |
313 |
87 |
29247 |
2831.0 |
-24.7 |
0.152 |
34 |
9 |
0 |
0.471 |
2 |
|
D |
293 |
75 |
21420 |
◊ |
C |
x,y,z |
1_555 |
308 |
84 |
29203 |
2814.3 |
-25.1 |
0.154 |
34 |
9 |
0 |
0.471 |
Average: |
2822.7 |
-24.9 |
0.153 |
34 |
9 |
0 |
0.471 |
2 |
3 |
|
E |
212 |
24 |
6623 |
◊ |
A |
x,y,z |
1_555 |
242 |
68 |
29247 |
1881.4 |
-13.9 |
0.469 |
20 |
0 |
0 |
0.454 |
4 |
|
F |
208 |
24 |
6648 |
◊ |
C |
x,y,z |
1_555 |
232 |
67 |
29203 |
1843.9 |
-12.9 |
0.464 |
20 |
0 |
0 |
0.454 |
Average: |
1862.6 |
-13.4 |
0.466 |
20 |
0 |
0 |
0.454 |
3 |
5 |
|
D |
61 |
15 |
21420 |
◊ |
B |
-x+1,y-1/2,-z+3 |
2_648 |
62 |
20 |
21280 |
555.1 |
1.0 |
0.756 |
3 |
7 |
0 |
0.000 |
4 |
6 |
|
C |
41 |
11 |
29203 |
◊ |
A |
-x,y-1/2,-z+3 |
2_548 |
40 |
10 |
29247 |
409.6 |
-4.1 |
0.302 |
4 |
0 |
0 |
0.000 |
5 |
7 |
|
B |
37 |
13 |
21280 |
◊ |
C |
x,y,z |
1_555 |
37 |
17 |
29203 |
299.3 |
-2.5 |
0.390 |
2 |
0 |
0 |
0.000 |
6 |
8 |
|
[SUC]D:501 |
19 |
1 |
453 |
◊ |
D |
x,y,z |
1_555 |
35 |
13 |
21420 |
266.1 |
4.1 |
0.679 |
5 |
0 |
0 |
0.000 |
7 |
9 |
|
[SUC]B:501 |
19 |
1 |
449 |
f |
B |
x,y,z |
1_555 |
39 |
15 |
21280 |
260.8 |
4.2 |
0.676 |
6 |
0 |
0 |
0.000 |
8 |
10 |
|
D |
26 |
9 |
21420 |
◊ |
A |
x,y-1,z |
1_545 |
28 |
11 |
29247 |
246.8 |
0.6 |
0.646 |
1 |
0 |
0 |
0.000 |
9 |
11 |
|
[OMC]F:6 |
20 |
1 |
468 |
cf |
F |
x,y,z |
1_555 |
32 |
4 |
6648 |
239.2 |
3.7 |
0.825 |
4 |
0 |
0 |
0.000 |
12 |
|
[OMC]E:6 |
20 |
1 |
463 |
cf |
E |
x,y,z |
1_555 |
31 |
5 |
6623 |
237.0 |
3.5 |
0.829 |
3 |
0 |
0 |
0.000 |
Average: |
238.1 |
3.6 |
0.827 |
4 |
0 |
0 |
0.000 |
10 |
13 |
|
[3JY]A:603 |
21 |
1 |
470 |
f |
A |
x,y,z |
1_555 |
43 |
15 |
29247 |
238.4 |
0.1 |
0.513 |
2 |
0 |
0 |
0.012 |
14 |
|
[3JY]C:605 |
21 |
1 |
460 |
f |
C |
x,y,z |
1_555 |
41 |
16 |
29203 |
233.2 |
1.0 |
0.555 |
2 |
0 |
0 |
0.012 |
Average: |
235.8 |
0.6 |
0.534 |
2 |
0 |
0 |
0.012 |
11 |
15 |
|
[OMC]E:8 |
19 |
1 |
464 |
c |
E |
x,y,z |
1_555 |
34 |
5 |
6623 |
238.3 |
3.7 |
0.844 |
3 |
0 |
0 |
0.000 |
16 |
|
[OMC]F:8 |
20 |
1 |
463 |
c |
F |
x,y,z |
1_555 |
34 |
5 |
6648 |
235.3 |
3.9 |
0.839 |
4 |
0 |
0 |
0.000 |
Average: |
236.8 |
3.8 |
0.842 |
4 |
0 |
0 |
0.000 |
12 |
17 |
|
D |
24 |
10 |
21420 |
◊ |
A |
-x+1,y-1/2,-z+3 |
2_648 |
22 |
11 |
29247 |
224.4 |
1.4 |
0.784 |
3 |
2 |
0 |
0.000 |
13 |
18 |
|
C |
15 |
5 |
29203 |
◊ |
E |
-x,y-1/2,-z+2 |
2_547 |
21 |
3 |
6623 |
163.1 |
-3.0 |
0.458 |
1 |
0 |
0 |
0.000 |
14 |
19 |
|
[OMC]E:6 |
13 |
1 |
463 |
◊ |
A |
x,y,z |
1_555 |
17 |
7 |
29247 |
155.5 |
-2.0 |
0.322 |
1 |
0 |
0 |
0.050 |
20 |
|
[OMC]F:6 |
12 |
1 |
468 |
◊ |
C |
x,y,z |
1_555 |
20 |
8 |
29203 |
154.2 |
-1.9 |
0.345 |
1 |
0 |
0 |
0.050 |
Average: |
154.8 |
-2.0 |
0.333 |
1 |
0 |
0 |
0.050 |
15 |
21 |
|
C |
23 |
5 |
29203 |
◊ |
A |
-x+1,y-1/2,-z+2 |
2_647 |
14 |
5 |
29247 |
149.8 |
1.7 |
0.841 |
1 |
0 |
0 |
0.000 |
16 |
22 |
|
F |
19 |
6 |
6648 |
◊ |
D |
x,y,z |
1_555 |
17 |
8 |
21420 |
140.8 |
-4.2 |
0.367 |
2 |
0 |
0 |
0.045 |
23 |
|
E |
18 |
6 |
6623 |
◊ |
B |
x,y,z |
1_555 |
14 |
8 |
21280 |
131.7 |
-4.4 |
0.329 |
2 |
0 |
0 |
0.045 |
Average: |
136.3 |
-4.3 |
0.348 |
2 |
0 |
0 |
0.045 |
17 |
24 |
|
[3JY]C:605 |
15 |
1 |
460 |
◊ |
F |
x,y,z |
1_555 |
20 |
3 |
6648 |
139.2 |
3.3 |
0.709 |
1 |
0 |
0 |
0.000 |
25 |
|
[3JY]A:603 |
14 |
1 |
470 |
◊ |
E |
x,y,z |
1_555 |
19 |
3 |
6623 |
137.8 |
3.5 |
0.726 |
1 |
0 |
0 |
0.000 |
Average: |
138.5 |
3.4 |
0.717 |
1 |
0 |
0 |
0.000 |
18 |
26 |
|
[SO4]B:505 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
22 |
9 |
21280 |
120.4 |
-19.8 |
0.649 |
2 |
0 |
0 |
0.142 |
19 |
27 |
|
[SO4]B:504 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
22 |
8 |
21280 |
119.0 |
-16.7 |
0.719 |
2 |
0 |
0 |
0.121 |
20 |
28 |
|
[SO4]B:502 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
18 |
6 |
21280 |
118.0 |
-18.2 |
0.618 |
1 |
0 |
0 |
0.128 |
21 |
29 |
|
[SO4]C:604 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
17 |
7 |
21420 |
96.9 |
-11.5 |
0.756 |
0 |
0 |
0 |
0.131 |
22 |
30 |
|
[SO4]A:605 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
29247 |
90.5 |
-11.6 |
0.840 |
2 |
0 |
0 |
0.205 |
23 |
31 |
|
[OMC]F:8 |
11 |
1 |
463 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
29203 |
88.4 |
0.1 |
0.467 |
0 |
0 |
0 |
0.000 |
32 |
|
[OMC]E:8 |
12 |
1 |
464 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
29247 |
86.6 |
0.4 |
0.453 |
0 |
0 |
0 |
0.000 |
Average: |
87.5 |
0.3 |
0.460 |
0 |
0 |
0 |
0.000 |
24 |
33 |
|
B |
13 |
4 |
21280 |
◊ |
A |
-x+1,y-1/2,-z+3 |
2_648 |
8 |
4 |
29247 |
83.4 |
-1.5 |
0.285 |
0 |
0 |
0 |
0.000 |
25 |
34 |
|
[SO4]C:604 |
5 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
10 |
3 |
29203 |
79.1 |
-10.0 |
0.505 |
0 |
0 |
0 |
0.113 |
26 |
35 |
|
[SO4]B:503 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
7 |
5 |
21280 |
59.6 |
-7.4 |
0.898 |
2 |
0 |
0 |
0.057 |
27 |
36 |
|
[MG]C:602 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
11 |
8 |
29203 |
55.5 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.167 |
37 |
|
[MG]A:604 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
11 |
8 |
29247 |
54.9 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.167 |
Average: |
55.2 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.167 |
28 |
38 |
|
[OMC]F:8 |
3 |
1 |
463 |
cf |
D |
x,y,z |
1_555 |
2 |
1 |
21420 |
40.7 |
-0.3 |
0.369 |
0 |
0 |
0 |
0.004 |
39 |
|
[OMC]E:8 |
3 |
1 |
464 |
cf |
B |
x,y,z |
1_555 |
2 |
1 |
21280 |
39.3 |
-0.6 |
0.323 |
0 |
0 |
0 |
0.004 |
Average: |
40.0 |
-0.5 |
0.346 |
0 |
0 |
0 |
0.004 |
29 |
40 |
|
[MG]A:601 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
29247 |
33.7 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.084 |
41 |
|
[MG]C:601 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
29203 |
31.5 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.084 |
Average: |
32.6 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.084 |
30 |
42 |
|
[3JY]C:605 |
5 |
1 |
460 |
f |
[MG]C:601 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.5 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.093 |
43 |
|
[3JY]A:603 |
4 |
1 |
470 |
f |
[MG]A:601 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.3 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.093 |
Average: |
30.4 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.093 |
31 |
44 |
|
[MG]C:603 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
29203 |
30.4 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.093 |
45 |
|
[MG]A:602 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
29247 |
30.2 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.093 |
Average: |
30.3 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.093 |
32 |
46 |
|
[MG]A:602 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
6623 |
26.2 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.056 |
47 |
|
[MG]C:603 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
6648 |
25.3 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.056 |
Average: |
25.8 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.056 |
33 |
48 |
|
[3JY]A:603 |
3 |
1 |
470 |
f |
[MG]A:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.1 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.036 |
49 |
|
[3JY]C:605 |
4 |
1 |
460 |
f |
[MG]C:603 |
x,y,z |
1_555 |
1 |
1 |
98 |
23.5 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.036 |
Average: |
23.8 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.036 |
34 |
50 |
|
[SUC]B:501 |
2 |
1 |
449 |
f |
[SO4]B:502 |
x,y,z |
1_555 |
2 |
1 |
185 |
24.0 |
-2.4 |
0.841 |
0 |
0 |
0 |
0.016 |
35 |
51 |
|
[SO4]B:504 |
2 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
29203 |
20.7 |
-2.2 |
0.885 |
0 |
0 |
0 |
0.000 |
36 |
52 |
|
[MG]A:602 |
1 |
1 |
98 |
f |
[MG]A:601 |
x,y,z |
1_555 |
1 |
1 |
98 |
11.7 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.038 |
37 |
53 |
|
[MG]C:603 |
1 |
1 |
98 |
f |
[MG]C:601 |
x,y,z |
1_555 |
1 |
1 |
98 |
11.3 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.047 |
38 |
54 |
|
[MG]C:601 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
6648 |
5.8 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.013 |
55 |
|
[MG]A:601 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
6623 |
2.8 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.013 |
Average: |
4.3 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.013 |
39 |
56 |
|
[SUC]D:501 |
2 |
1 |
453 |
f |
F |
x,y,z |
1_555 |
1 |
1 |
6648 |
5.0 |
-0.3 |
0.250 |
0 |
0 |
0 |
0.007 |
40 |
57 |
|
D |
1 |
1 |
21420 |
◊ |
A |
-x+1,y-1/2,-z+2 |
2_647 |
1 |
1 |
29247 |
4.8 |
0.0 |
0.512 |
0 |
0 |
0 |
0.000 |
41 |
58 |
|
C |
1 |
1 |
29203 |
◊ |
A |
-x,y-1/2,-z+2 |
2_547 |
2 |
1 |
29247 |
1.9 |
-0.0 |
0.519 |
0 |
0 |
0 |
0.000 |
42 |
59 |
|
D |
1 |
1 |
21420 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
21280 |
1.2 |
0.1 |
0.752 |
0 |
0 |
0 |
0.000 |
43 |
60 |
|
D |
1 |
1 |
21420 |
◊ |
[SO4]B:503 |
-x+1,y-1/2,-z+3 |
2_648 |
1 |
1 |
186 |
0.9 |
-0.1 |
0.844 |
0 |
0 |
0 |
0.000 |
|