| ## |
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 |
|
F |
56 |
15 |
7950 |
◊ |
C |
x,y,z |
1_555 |
61 |
15 |
7769 |
567.7 |
-2.0 |
0.507 |
5 |
7 |
0 |
0.000 |
2 |
|
E |
58 |
13 |
8010 |
◊ |
B |
x,y,z |
1_555 |
58 |
14 |
7963 |
548.7 |
-1.4 |
0.559 |
5 |
7 |
0 |
0.000 |
| Average: |
558.2 |
-1.7 |
0.533 |
5 |
7 |
0 |
0.000 |
| 2 |
3 |
|
H |
50 |
11 |
1528 |
◊ |
C |
x,y,z |
1_555 |
67 |
19 |
7769 |
517.9 |
-9.2 |
0.404 |
7 |
0 |
0 |
0.280 |
| 3 |
4 |
|
B |
44 |
12 |
7963 |
◊ |
A |
x,y,z |
1_555 |
51 |
13 |
7800 |
444.0 |
-4.3 |
0.242 |
1 |
0 |
0 |
0.027 |
5 |
|
D |
48 |
14 |
8269 |
◊ |
C |
x,y,z |
1_555 |
37 |
11 |
7769 |
425.7 |
-4.4 |
0.199 |
2 |
0 |
0 |
0.027 |
| Average: |
434.8 |
-4.3 |
0.220 |
2 |
0 |
0 |
0.027 |
| 4 |
6 |
|
G |
40 |
8 |
1221 |
◊ |
B |
x,y,z |
1_555 |
54 |
18 |
7963 |
431.0 |
-9.3 |
0.474 |
7 |
0 |
0 |
0.138 |
| 5 |
7 |
|
C |
48 |
12 |
7769 |
◊ |
A |
x,y,z |
1_555 |
49 |
13 |
7800 |
423.7 |
1.6 |
0.756 |
1 |
0 |
0 |
0.000 |
8 |
|
D |
53 |
14 |
8269 |
◊ |
B |
x,y,z |
1_555 |
53 |
12 |
7963 |
419.7 |
1.9 |
0.757 |
0 |
0 |
0 |
0.000 |
| Average: |
421.7 |
1.8 |
0.757 |
1 |
0 |
0 |
0.000 |
| 6 |
9 |
|
I |
38 |
5 |
977 |
◊ |
E |
x,y,z |
1_555 |
53 |
18 |
8010 |
412.6 |
-9.4 |
0.472 |
4 |
0 |
0 |
0.140 |
| 7 |
10 |
|
E |
46 |
12 |
8010 |
◊ |
B |
x,y,z-1 |
1_554 |
49 |
13 |
7963 |
387.4 |
-0.8 |
0.579 |
1 |
0 |
0 |
0.008 |
| 8 |
11 |
|
F |
38 |
10 |
7950 |
◊ |
D |
x,y,z-1 |
1_554 |
34 |
10 |
8269 |
330.7 |
0.8 |
0.658 |
0 |
3 |
0 |
0.000 |
| 9 |
12 |
|
J |
27 |
5 |
863 |
◊ |
F |
x,y,z |
1_555 |
42 |
15 |
7950 |
321.0 |
-7.9 |
0.374 |
4 |
0 |
0 |
0.205 |
| 10 |
13 |
|
G |
20 |
4 |
1221 |
◊ |
D |
x,y,z |
1_555 |
27 |
10 |
8269 |
206.2 |
1.5 |
0.836 |
0 |
0 |
0 |
0.000 |
| 11 |
14 |
|
H |
19 |
5 |
1528 |
◊ |
A |
x,y,z |
1_555 |
27 |
10 |
7800 |
191.7 |
0.6 |
0.791 |
0 |
0 |
0 |
0.000 |
| 12 |
15 |
|
F |
15 |
5 |
7950 |
◊ |
C |
x,y,z-1 |
1_554 |
21 |
7 |
7769 |
147.6 |
-1.0 |
0.476 |
0 |
0 |
0 |
0.006 |
| 13 |
16 |
|
F |
12 |
4 |
7950 |
◊ |
D |
x,y,z |
1_555 |
21 |
6 |
8269 |
147.6 |
-1.5 |
0.276 |
0 |
0 |
0 |
0.000 |
17 |
|
E |
10 |
4 |
8010 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
7800 |
101.0 |
-0.7 |
0.462 |
0 |
0 |
0 |
0.000 |
| Average: |
124.3 |
-1.1 |
0.369 |
0 |
0 |
0 |
0.000 |
| 14 |
18 |
|
[SO4]D:505 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
20 |
11 |
8269 |
118.1 |
-20.8 |
0.558 |
1 |
0 |
0 |
0.191 |
| 15 |
19 |
|
[SO4]A:501 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
20 |
10 |
7800 |
117.9 |
-20.6 |
0.562 |
0 |
0 |
0 |
0.320 |
| 16 |
20 |
|
[SO4]D:503 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
13 |
6 |
8269 |
117.2 |
-15.0 |
0.698 |
2 |
0 |
0 |
0.143 |
| 17 |
21 |
|
[SO4]E:504 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
21 |
10 |
8010 |
112.4 |
-20.3 |
0.618 |
1 |
0 |
0 |
0.262 |
| 18 |
22 |
|
[GOL]D:508 |
6 |
1 |
220 |
◊ |
B |
x,y,z |
1_555 |
13 |
6 |
7963 |
110.5 |
1.5 |
0.735 |
1 |
0 |
0 |
0.000 |
| 19 |
23 |
|
[SO4]E:501 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
12 |
6 |
8010 |
108.1 |
-14.5 |
0.803 |
2 |
0 |
0 |
0.194 |
| 20 |
24 |
|
[SO4]B:505 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
17 |
9 |
7963 |
105.1 |
-20.0 |
0.619 |
1 |
0 |
0 |
0.228 |
| 21 |
25 |
|
[GOL]F:504 |
6 |
1 |
218 |
f |
F |
x,y,z |
1_555 |
14 |
7 |
7950 |
102.2 |
0.4 |
0.630 |
0 |
0 |
0 |
0.000 |
| 22 |
26 |
|
[GOL]A:504 |
5 |
1 |
210 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
7800 |
99.4 |
0.7 |
0.701 |
0 |
0 |
0 |
0.000 |
| 23 |
27 |
|
[GOL]C:505 |
6 |
1 |
217 |
◊ |
C |
x,y,z |
1_555 |
13 |
7 |
7769 |
99.3 |
0.2 |
0.625 |
0 |
0 |
0 |
0.000 |
| 24 |
28 |
|
[SO4]B:503 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
8 |
7963 |
95.0 |
-14.5 |
0.788 |
2 |
0 |
0 |
0.172 |
| 25 |
29 |
|
[SO4]C:502 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
7 |
7769 |
91.2 |
-12.6 |
0.892 |
1 |
0 |
0 |
0.296 |
| 26 |
30 |
|
[SO4]A:502 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
7800 |
91.1 |
-13.3 |
0.812 |
1 |
0 |
0 |
0.213 |
| 27 |
31 |
|
[SO4]D:502 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
8269 |
89.3 |
-12.7 |
0.825 |
3 |
0 |
0 |
0.127 |
| 28 |
32 |
|
[SO4]F:501 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
8 |
5 |
7950 |
86.5 |
-11.6 |
0.830 |
2 |
0 |
0 |
0.264 |
| 29 |
33 |
|
[SO4]B:507 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
7963 |
84.9 |
-11.0 |
0.803 |
1 |
0 |
0 |
0.128 |
| 30 |
34 |
|
[SO4]B:502 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
7963 |
84.5 |
-13.0 |
0.698 |
2 |
0 |
0 |
0.156 |
| 31 |
35 |
|
[SO4]C:501 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
7769 |
82.7 |
-10.9 |
0.813 |
1 |
0 |
0 |
0.258 |
| 32 |
36 |
|
[SO4]E:502 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
13 |
7 |
8010 |
82.4 |
-10.5 |
0.859 |
0 |
0 |
0 |
0.132 |
| 33 |
37 |
|
[SO4]F:503 |
5 |
1 |
184 |
f |
F |
x,y,z |
1_555 |
12 |
4 |
7950 |
80.5 |
-12.0 |
0.704 |
2 |
0 |
0 |
0.273 |
| 34 |
38 |
|
[SO4]D:501 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
8269 |
78.4 |
-11.0 |
0.751 |
0 |
0 |
0 |
0.099 |
| 35 |
39 |
|
[SO4]D:507 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
8269 |
77.6 |
-11.4 |
0.759 |
2 |
0 |
0 |
0.110 |
| 36 |
40 |
|
E |
12 |
5 |
8010 |
◊ |
G |
x,y,z-1 |
1_554 |
6 |
2 |
1221 |
75.4 |
-0.3 |
0.658 |
0 |
0 |
0 |
0.001 |
| 37 |
41 |
|
[SO4]D:504 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
7 |
3 |
8269 |
74.5 |
-9.5 |
0.895 |
1 |
0 |
0 |
0.089 |
| 38 |
42 |
|
[SO4]A:503 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
7800 |
72.9 |
-9.5 |
0.781 |
2 |
0 |
0 |
0.161 |
| 39 |
43 |
|
[SO4]B:501 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
8269 |
70.3 |
-8.7 |
0.842 |
2 |
0 |
0 |
0.086 |
| 40 |
44 |
|
[SO4]C:504 |
5 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
7800 |
69.7 |
-8.4 |
0.840 |
2 |
0 |
0 |
0.144 |
| 41 |
45 |
|
F |
11 |
4 |
7950 |
f |
[GOL]C:505 |
x,y,z-1 |
1_554 |
5 |
1 |
217 |
67.5 |
-1.1 |
0.412 |
0 |
0 |
0 |
0.023 |
| 42 |
46 |
|
[SO4]B:501 |
5 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
13 |
7 |
7963 |
67.1 |
-8.0 |
0.855 |
1 |
0 |
0 |
0.040 |
| 43 |
47 |
|
[SO4]C:504 |
5 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
13 |
6 |
7769 |
66.2 |
-7.9 |
0.869 |
3 |
0 |
0 |
0.078 |
| 44 |
48 |
|
[SO4]D:502 |
5 |
1 |
185 |
◊ |
G |
x,y,z |
1_555 |
9 |
2 |
1221 |
63.7 |
-7.1 |
0.933 |
1 |
0 |
0 |
0.068 |
| 45 |
49 |
|
[SO4]E:505 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
8010 |
60.8 |
-8.3 |
0.605 |
0 |
0 |
0 |
0.105 |
| 46 |
50 |
|
[SO4]D:506 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
9 |
5 |
8269 |
59.7 |
-8.0 |
0.609 |
1 |
0 |
0 |
0.076 |
| 47 |
51 |
|
[SO4]F:502 |
5 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
9 |
5 |
7950 |
59.4 |
-8.1 |
0.607 |
1 |
0 |
0 |
0.180 |
| 48 |
52 |
|
[SO4]C:503 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
7769 |
57.6 |
-7.9 |
0.635 |
0 |
0 |
0 |
0.179 |
| 49 |
53 |
|
[SO4]E:503 |
4 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
10 |
4 |
8010 |
57.1 |
-7.8 |
0.764 |
1 |
0 |
0 |
0.104 |
| 50 |
54 |
|
[SO4]A:502 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
8 |
2 |
1528 |
57.1 |
-6.7 |
0.913 |
2 |
0 |
0 |
0.118 |
| 51 |
55 |
|
[SO4]B:506 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
7963 |
55.6 |
-7.7 |
0.609 |
1 |
0 |
0 |
0.092 |
| 52 |
56 |
|
[SO4]B:504 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
7963 |
55.6 |
-7.3 |
0.802 |
1 |
0 |
0 |
0.087 |
| 53 |
57 |
|
F |
7 |
3 |
7950 |
◊ |
[SO4]D:504 |
x,y,z-1 |
1_554 |
4 |
1 |
186 |
52.7 |
-5.9 |
0.863 |
1 |
0 |
0 |
0.017 |
| 54 |
58 |
|
C |
6 |
3 |
7769 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
7963 |
49.5 |
0.2 |
0.627 |
0 |
0 |
0 |
0.000 |
| 55 |
59 |
|
[SO4]E:503 |
4 |
1 |
185 |
◊ |
B |
x,y,z-1 |
1_554 |
7 |
2 |
7963 |
48.1 |
-5.7 |
0.791 |
0 |
0 |
0 |
0.036 |
| 56 |
60 |
|
E |
7 |
2 |
8010 |
◊ |
[SO4]B:504 |
x,y,z-1 |
1_554 |
4 |
1 |
185 |
40.9 |
-4.6 |
0.785 |
0 |
0 |
0 |
0.029 |
| 57 |
61 |
|
J |
3 |
1 |
863 |
◊ |
C |
x,y,z-1 |
1_554 |
5 |
2 |
7769 |
38.1 |
1.4 |
0.863 |
0 |
0 |
0 |
0.000 |
| 58 |
62 |
|
[GOL]D:508 |
3 |
1 |
220 |
f |
D |
x,y,z |
1_555 |
3 |
1 |
8269 |
37.4 |
0.7 |
0.675 |
0 |
0 |
0 |
0.000 |
| 59 |
63 |
|
[SO4]E:502 |
4 |
1 |
185 |
◊ |
I |
x,y,z |
1_555 |
4 |
1 |
977 |
37.1 |
-3.7 |
0.947 |
3 |
0 |
0 |
0.064 |
| 60 |
64 |
|
[GOL]A:504 |
3 |
1 |
210 |
f |
C |
x,y,z |
1_555 |
3 |
1 |
7769 |
36.0 |
0.6 |
0.787 |
0 |
0 |
0 |
0.000 |
| 61 |
65 |
|
[SO4]D:501 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
7963 |
31.3 |
-3.0 |
0.913 |
1 |
0 |
0 |
0.016 |
| 62 |
66 |
|
[SO4]C:504 |
4 |
1 |
183 |
◊ |
H |
x,y,z |
1_555 |
5 |
3 |
1528 |
29.7 |
-3.4 |
0.780 |
0 |
0 |
0 |
0.054 |
| 63 |
67 |
|
[SO4]B:501 |
4 |
1 |
184 |
◊ |
G |
x,y,z |
1_555 |
5 |
3 |
1221 |
28.5 |
-3.3 |
0.853 |
0 |
0 |
0 |
0.030 |
| 64 |
68 |
|
[SO4]F:501 |
2 |
1 |
185 |
◊ |
J |
x,y,z |
1_555 |
3 |
1 |
863 |
21.6 |
-2.6 |
0.881 |
1 |
0 |
0 |
0.064 |
| 65 |
69 |
|
[SO4]C:501 |
3 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
7800 |
21.2 |
-2.2 |
0.912 |
0 |
0 |
0 |
0.019 |
| 66 |
70 |
|
I |
3 |
1 |
977 |
◊ |
B |
x,y,z-1 |
1_554 |
3 |
2 |
7963 |
19.0 |
0.6 |
0.837 |
0 |
0 |
0 |
0.000 |
| 67 |
71 |
|
[SO4]E:503 |
3 |
1 |
185 |
◊ |
[SO4]B:504 |
x,y,z-1 |
1_554 |
1 |
1 |
185 |
17.4 |
-4.0 |
0.891 |
0 |
0 |
0 |
0.025 |
| 68 |
72 |
|
[GOL]C:505 |
2 |
1 |
217 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
8269 |
15.1 |
0.0 |
0.629 |
0 |
0 |
0 |
0.000 |
| 69 |
73 |
|
[SO4]E:503 |
3 |
1 |
185 |
◊ |
G |
x,y,z-1 |
1_554 |
2 |
1 |
1221 |
14.1 |
-1.5 |
0.877 |
0 |
0 |
0 |
0.005 |
| 70 |
74 |
|
[SO4]E:501 |
2 |
1 |
185 |
◊ |
G |
x,y,z-1 |
1_554 |
1 |
1 |
1221 |
12.1 |
-1.3 |
0.901 |
0 |
0 |
0 |
0.004 |
| 71 |
75 |
|
E |
2 |
1 |
8010 |
◊ |
[SO4]B:505 |
x,y,z-1 |
1_554 |
1 |
1 |
185 |
10.9 |
-1.5 |
0.533 |
0 |
0 |
0 |
0.009 |
| 72 |
76 |
|
[SO4]B:507 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
8269 |
10.8 |
-1.8 |
0.452 |
0 |
0 |
0 |
0.008 |
| 73 |
77 |
|
[SO4]E:504 |
3 |
1 |
185 |
◊ |
B |
x,y,z-1 |
1_554 |
3 |
1 |
7963 |
8.9 |
-1.1 |
0.685 |
0 |
0 |
0 |
0.007 |
| 74 |
78 |
|
E |
2 |
1 |
8010 |
◊ |
[SO4]B:502 |
x,y,z-1 |
1_554 |
1 |
1 |
185 |
6.0 |
-0.8 |
0.647 |
0 |
0 |
0 |
0.005 |
| 75 |
79 |
|
[SO4]A:503 |
1 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
7769 |
4.3 |
-0.4 |
0.865 |
0 |
0 |
0 |
0.003 |
| 76 |
80 |
|
[SO4]D:501 |
1 |
1 |
185 |
◊ |
[SO4]B:507 |
x,y,z |
1_555 |
1 |
1 |
185 |
3.4 |
-0.8 |
1.000 |
0 |
0 |
0 |
0.004 |
| 77 |
81 |
|
[SO4]D:507 |
1 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
7963 |
0.9 |
-0.1 |
0.864 |
0 |
0 |
0 |
0.000 |
| 78 |
82 |
|
[GOL]D:508 |
1 |
1 |
220 |
f |
[SO4]D:507 |
x,y,z |
1_555 |
1 |
1 |
186 |
0.1 |
-0.0 |
0.707 |
0 |
0 |
0 |
0.000 |
|