| ## |
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 |
|
D |
263 |
66 |
17503 |
◊ |
C |
x,y,z |
1_555 |
259 |
76 |
17810 |
2509.9 |
-27.7 |
0.053 |
39 |
9 |
0 |
0.187 |
2 |
|
C |
250 |
62 |
17810 |
◊ |
B |
x,y,z |
1_555 |
239 |
72 |
17317 |
2406.5 |
-28.8 |
0.027 |
36 |
9 |
0 |
0.187 |
3 |
|
D |
247 |
73 |
17503 |
◊ |
A |
x,y,z |
1_555 |
253 |
63 |
17450 |
2395.5 |
-28.3 |
0.046 |
41 |
9 |
0 |
0.187 |
4 |
|
B |
249 |
62 |
17317 |
◊ |
A |
x,y,z |
1_555 |
250 |
72 |
17450 |
2385.1 |
-28.5 |
0.035 |
38 |
12 |
0 |
0.187 |
| Average: |
2424.2 |
-28.3 |
0.040 |
39 |
10 |
0 |
0.187 |
| 2 |
5 |
|
A |
40 |
18 |
17450 |
◊ |
B |
-x+1,y-1/2,-z+1 |
2_646 |
41 |
18 |
17317 |
412.2 |
4.0 |
0.906 |
2 |
0 |
0 |
0.000 |
6 |
|
D |
42 |
18 |
17503 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
38 |
16 |
17810 |
391.9 |
4.1 |
0.905 |
3 |
0 |
0 |
0.000 |
| Average: |
402.1 |
4.1 |
0.905 |
3 |
0 |
0 |
0.000 |
| 3 |
7 |
|
[MPD]B:511 |
7 |
1 |
278 |
f |
B |
x,y,z |
1_555 |
42 |
12 |
17317 |
194.0 |
-11.4 |
0.681 |
0 |
0 |
0 |
0.031 |
| 4 |
8 |
|
[MPD]C:509 |
7 |
1 |
278 |
f |
C |
x,y,z |
1_555 |
42 |
12 |
17810 |
190.8 |
-11.4 |
0.667 |
0 |
0 |
0 |
0.075 |
9 |
|
[MPD]A:508 |
7 |
1 |
278 |
f |
A |
x,y,z |
1_555 |
39 |
12 |
17450 |
187.3 |
-11.3 |
0.679 |
0 |
0 |
0 |
0.075 |
| Average: |
189.1 |
-11.3 |
0.673 |
0 |
0 |
0 |
0.075 |
| 5 |
10 |
|
A |
19 |
7 |
17450 |
◊ |
B |
-x,y-1/2,-z+1 |
2_546 |
22 |
8 |
17317 |
167.7 |
3.8 |
0.931 |
2 |
3 |
0 |
0.000 |
11 |
|
D |
20 |
6 |
17503 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
21 |
7 |
17810 |
158.6 |
1.6 |
0.784 |
1 |
0 |
0 |
0.000 |
| Average: |
163.1 |
2.7 |
0.858 |
2 |
2 |
0 |
0.000 |
| 6 |
12 |
|
[SO4]D:503 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
21 |
9 |
17503 |
115.3 |
-18.3 |
0.701 |
6 |
0 |
0 |
0.160 |
| 7 |
13 |
|
[SO4]C:503 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
23 |
11 |
17810 |
115.2 |
-18.2 |
0.687 |
6 |
0 |
0 |
0.137 |
| 8 |
14 |
|
[SO4]A:503 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
23 |
9 |
17450 |
113.3 |
-17.5 |
0.706 |
8 |
0 |
0 |
0.058 |
| 9 |
15 |
|
[SO4]B:503 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
18 |
9 |
17317 |
112.3 |
-17.3 |
0.744 |
7 |
0 |
0 |
0.056 |
| 10 |
16 |
|
[K]B:508 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
17 |
9 |
17317 |
101.2 |
-64.8 |
0.000 |
0 |
0 |
0 |
0.178 |
| 11 |
17 |
|
[SO4]D:505 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
23 |
9 |
17503 |
97.8 |
-12.6 |
0.756 |
1 |
0 |
0 |
0.100 |
| 12 |
18 |
|
[K]C:501 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
17317 |
89.2 |
-60.3 |
0.000 |
0 |
0 |
0 |
0.459 |
19 |
|
[K]A:509 |
1 |
1 |
216 |
f |
D |
x,y,z |
1_555 |
15 |
8 |
17503 |
89.1 |
-60.0 |
0.000 |
0 |
0 |
0 |
0.459 |
20 |
|
[K]D:501 |
1 |
1 |
216 |
f |
C |
x,y,z |
1_555 |
16 |
8 |
17810 |
88.6 |
-59.6 |
0.000 |
0 |
0 |
0 |
0.459 |
21 |
|
[K]B:501 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
16 |
8 |
17450 |
88.2 |
-60.0 |
0.000 |
0 |
0 |
0 |
0.459 |
| Average: |
88.8 |
-60.0 |
0.000 |
0 |
0 |
0 |
0.459 |
| 13 |
22 |
|
[SO4]B:505 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
17317 |
80.2 |
-8.2 |
0.965 |
3 |
0 |
0 |
0.026 |
| 14 |
23 |
|
[K]D:501 |
1 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
13 |
5 |
17503 |
76.7 |
-48.1 |
0.000 |
0 |
0 |
0 |
0.190 |
24 |
|
[K]B:501 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
17317 |
76.5 |
-47.8 |
0.000 |
0 |
0 |
0 |
0.190 |
25 |
|
[K]A:509 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
12 |
5 |
17450 |
76.5 |
-47.7 |
0.000 |
0 |
0 |
0 |
0.190 |
26 |
|
[K]C:501 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
12 |
5 |
17810 |
75.5 |
-47.4 |
0.000 |
0 |
0 |
0 |
0.190 |
| Average: |
76.3 |
-47.7 |
0.000 |
0 |
0 |
0 |
0.190 |
| 15 |
27 |
|
[SO4]B:506 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
17317 |
75.6 |
-10.0 |
0.791 |
4 |
0 |
0 |
0.032 |
| 16 |
28 |
|
[SO4]C:505 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
17810 |
74.8 |
-10.2 |
0.805 |
3 |
0 |
0 |
0.076 |
| 17 |
29 |
|
[SO4]D:510 |
4 |
1 |
185 |
f |
C |
-x,y-1/2,-z |
2_545 |
5 |
3 |
17810 |
72.6 |
-8.7 |
0.956 |
3 |
0 |
0 |
0.066 |
| 18 |
30 |
|
[SO4]B:504 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
17317 |
67.0 |
-8.1 |
0.894 |
4 |
0 |
0 |
0.027 |
| 19 |
31 |
|
[CL]C:504 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
17810 |
66.2 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.062 |
32 |
|
[CL]A:505 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
17450 |
62.3 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.062 |
33 |
|
[CL]D:507 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
17503 |
61.6 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.062 |
| Average: |
63.4 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.062 |
| 20 |
34 |
|
[SO4]D:510 |
5 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
17503 |
64.9 |
-7.6 |
0.956 |
1 |
0 |
0 |
0.028 |
| 21 |
35 |
|
[SO4]B:507 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
9 |
3 |
17317 |
64.0 |
-8.9 |
0.606 |
1 |
0 |
0 |
0.026 |
| 22 |
36 |
|
[CL]D:506 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
17503 |
62.5 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.059 |
37 |
|
[CL]B:510 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
17317 |
62.3 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.059 |
38 |
|
[CL]A:507 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
5 |
17450 |
60.0 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.059 |
| Average: |
61.6 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.059 |
| 23 |
39 |
|
[SO4]C:508 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
3 |
17810 |
62.0 |
-8.6 |
0.623 |
2 |
0 |
0 |
0.062 |
| 24 |
40 |
|
[SO4]D:504 |
4 |
1 |
185 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
9 |
4 |
17810 |
56.1 |
-6.3 |
0.839 |
0 |
0 |
0 |
0.022 |
| 25 |
41 |
|
[SO4]A:502 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
17450 |
55.6 |
-5.9 |
0.956 |
4 |
0 |
0 |
0.021 |
| 26 |
42 |
|
[SO4]C:506 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
7 |
2 |
17810 |
54.0 |
-6.0 |
0.900 |
3 |
0 |
0 |
0.048 |
| 27 |
43 |
|
[SO4]D:504 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
5 |
3 |
17503 |
52.2 |
-6.0 |
0.877 |
2 |
0 |
0 |
0.053 |
| 28 |
44 |
|
A |
7 |
4 |
17450 |
◊ |
[SO4]B:504 |
-x,y-1/2,-z+1 |
2_546 |
5 |
1 |
184 |
52.0 |
-5.8 |
0.865 |
1 |
0 |
0 |
0.017 |
| 29 |
45 |
|
[SO4]B:509 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
7 |
2 |
17317 |
51.3 |
-5.8 |
0.865 |
3 |
0 |
0 |
0.020 |
| 30 |
46 |
|
[SO4]C:507 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
17810 |
47.8 |
-4.6 |
0.941 |
4 |
0 |
0 |
0.042 |
| 31 |
47 |
|
[SO4]C:505 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
17503 |
42.5 |
-4.8 |
0.737 |
2 |
0 |
0 |
0.006 |
| 32 |
48 |
|
[CL]A:506 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
17450 |
42.2 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.038 |
49 |
|
[CL]D:509 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
7 |
3 |
17503 |
40.9 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.038 |
| Average: |
41.5 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.038 |
| 33 |
50 |
|
[CL]D:508 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
4 |
2 |
17503 |
41.9 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.034 |
| 34 |
51 |
|
[SO4]B:506 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
17810 |
40.6 |
-4.5 |
0.757 |
2 |
0 |
0 |
0.005 |
| 35 |
52 |
|
A |
6 |
5 |
17450 |
◊ |
[SO4]B:509 |
-x,y-1/2,-z+1 |
2_546 |
3 |
1 |
185 |
39.9 |
-5.2 |
0.746 |
0 |
0 |
0 |
0.014 |
| 36 |
53 |
|
[SO4]A:502 |
2 |
1 |
185 |
◊ |
B |
-x,y-1/2,-z+1 |
2_546 |
3 |
1 |
17317 |
32.4 |
-3.4 |
0.952 |
1 |
0 |
0 |
0.011 |
| 37 |
54 |
|
D |
7 |
6 |
17503 |
◊ |
[SO4]C:506 |
-x,y-1/2,-z |
2_545 |
4 |
1 |
185 |
31.7 |
-3.8 |
0.806 |
0 |
0 |
0 |
0.029 |
| 38 |
55 |
|
D |
4 |
1 |
17503 |
◊ |
[SO4]C:507 |
-x,y-1/2,-z |
2_545 |
3 |
1 |
185 |
31.3 |
-3.1 |
0.943 |
1 |
0 |
0 |
0.012 |
| 39 |
56 |
|
[CL]A:504 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
17450 |
28.9 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.010 |
57 |
|
[CL]A:504 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
17317 |
23.7 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.010 |
58 |
|
[CL]A:504 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
17810 |
23.5 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.010 |
59 |
|
[CL]A:504 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
17503 |
21.6 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.010 |
| Average: |
24.4 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.010 |
| 40 |
60 |
|
A |
3 |
1 |
17450 |
◊ |
[SO4]B:505 |
-x,y-1/2,-z+1 |
2_546 |
4 |
1 |
185 |
28.6 |
-2.9 |
0.898 |
0 |
0 |
0 |
0.008 |
| 41 |
61 |
|
[MPD]A:508 |
3 |
1 |
278 |
f |
[SO4]A:503 |
x,y,z |
1_555 |
3 |
1 |
184 |
27.7 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.012 |
| 42 |
62 |
|
[MPD]B:511 |
3 |
1 |
278 |
f |
[SO4]B:503 |
x,y,z |
1_555 |
3 |
1 |
184 |
26.6 |
-4.4 |
0.996 |
0 |
0 |
0 |
0.012 |
| 43 |
63 |
|
[MPD]C:509 |
4 |
1 |
278 |
f |
[SO4]C:503 |
x,y,z |
1_555 |
3 |
1 |
186 |
24.0 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.026 |
| 44 |
64 |
|
[CL]D:508 |
1 |
1 |
125 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
3 |
1 |
17810 |
19.3 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.005 |
| 45 |
65 |
|
A |
2 |
1 |
17450 |
◊ |
[SO4]B:507 |
-x,y-1/2,-z+1 |
2_546 |
3 |
1 |
185 |
17.5 |
-1.9 |
0.910 |
0 |
0 |
0 |
0.005 |
| 46 |
66 |
|
[SO4]D:510 |
1 |
1 |
185 |
◊ |
[SO4]C:506 |
-x,y-1/2,-z |
2_545 |
2 |
1 |
185 |
11.1 |
-2.7 |
0.876 |
0 |
0 |
0 |
0.018 |
| 47 |
67 |
|
D |
1 |
1 |
17503 |
◊ |
[SO4]C:508 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
185 |
8.9 |
-1.2 |
0.440 |
0 |
0 |
0 |
0.004 |
| 48 |
68 |
|
[SO4]B:509 |
3 |
1 |
185 |
f |
[SO4]B:504 |
x,y,z |
1_555 |
2 |
1 |
184 |
8.9 |
-2.1 |
0.976 |
0 |
0 |
0 |
0.006 |
| 49 |
69 |
|
[SO4]A:502 |
1 |
1 |
185 |
◊ |
[SO4]B:505 |
-x,y-1/2,-z+1 |
2_546 |
1 |
1 |
185 |
7.7 |
-1.8 |
0.800 |
0 |
0 |
0 |
0.005 |
| 50 |
70 |
|
[MPD]A:508 |
1 |
1 |
278 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
17317 |
5.5 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
71 |
|
[MPD]C:509 |
1 |
1 |
278 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
17503 |
5.4 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
5.4 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.000 |
| 51 |
72 |
|
[SO4]D:504 |
1 |
1 |
185 |
◊ |
[SO4]C:506 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
185 |
3.4 |
-0.8 |
1.000 |
0 |
0 |
0 |
0.006 |
| 52 |
73 |
|
[MPD]B:511 |
1 |
1 |
278 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
17810 |
1.8 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 53 |
74 |
|
[CL]D:509 |
1 |
1 |
125 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
1 |
1 |
17810 |
1.4 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 54 |
75 |
|
[SO4]A:502 |
1 |
1 |
185 |
◊ |
[SO4]B:504 |
-x,y-1/2,-z+1 |
2_546 |
1 |
1 |
184 |
0.1 |
-0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
|