## |
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 |
107 |
26 |
6809 |
◊ |
A |
x,y,z |
1_555 |
112 |
27 |
6705 |
1181.8 |
-21.7 |
0.056 |
5 |
4 |
0 |
1.000 |
2 |
|
D |
100 |
24 |
6718 |
◊ |
C |
x,y,z |
1_555 |
105 |
25 |
6499 |
1161.5 |
-20.3 |
0.071 |
5 |
3 |
0 |
1.000 |
Average: |
1171.6 |
-21.0 |
0.064 |
5 |
4 |
0 |
1.000 |
2 |
3 |
|
H |
84 |
18 |
4163 |
◊ |
G |
x,y,z |
1_555 |
86 |
18 |
4269 |
827.1 |
-9.6 |
0.712 |
30 |
0 |
0 |
0.801 |
4 |
|
F |
82 |
18 |
4167 |
◊ |
E |
x,y,z |
1_555 |
80 |
18 |
4243 |
821.6 |
-8.4 |
0.732 |
30 |
0 |
0 |
0.801 |
Average: |
824.3 |
-9.0 |
0.722 |
30 |
0 |
0 |
0.801 |
3 |
5 |
|
E |
38 |
7 |
4243 |
◊ |
A |
x,y,z |
1_555 |
36 |
10 |
6705 |
374.1 |
-7.1 |
0.382 |
5 |
0 |
0 |
0.211 |
6 |
|
G |
34 |
7 |
4269 |
◊ |
C |
x,y,z |
1_555 |
32 |
10 |
6499 |
356.4 |
-8.0 |
0.333 |
4 |
0 |
0 |
0.211 |
Average: |
365.3 |
-7.6 |
0.358 |
5 |
0 |
0 |
0.211 |
4 |
7 |
|
A |
37 |
10 |
6705 |
◊ |
C |
x-1/2,y-1/2,z |
3_445 |
45 |
12 |
6499 |
358.9 |
-1.6 |
0.580 |
1 |
1 |
0 |
0.000 |
5 |
8 |
|
H |
42 |
7 |
4163 |
◊ |
C |
x,y,z |
1_555 |
33 |
8 |
6499 |
358.6 |
-3.4 |
0.590 |
3 |
0 |
0 |
0.052 |
9 |
|
F |
42 |
7 |
4167 |
◊ |
A |
x,y,z |
1_555 |
33 |
8 |
6705 |
355.8 |
-3.1 |
0.602 |
3 |
0 |
0 |
0.052 |
Average: |
357.2 |
-3.2 |
0.596 |
3 |
0 |
0 |
0.052 |
6 |
10 |
|
G |
41 |
7 |
4269 |
◊ |
D |
x,y,z |
1_555 |
31 |
9 |
6718 |
336.4 |
-4.6 |
0.567 |
5 |
0 |
0 |
0.283 |
11 |
|
E |
40 |
7 |
4243 |
◊ |
B |
x,y,z |
1_555 |
30 |
8 |
6809 |
312.1 |
-4.0 |
0.608 |
3 |
0 |
0 |
0.283 |
Average: |
324.3 |
-4.3 |
0.588 |
4 |
0 |
0 |
0.283 |
7 |
12 |
|
F |
43 |
7 |
4167 |
◊ |
B |
x,y,z |
1_555 |
27 |
10 |
6809 |
327.4 |
-7.5 |
0.373 |
6 |
0 |
0 |
0.753 |
13 |
|
H |
37 |
7 |
4163 |
◊ |
D |
x,y,z |
1_555 |
32 |
10 |
6718 |
316.0 |
-9.9 |
0.254 |
6 |
0 |
0 |
0.753 |
Average: |
321.7 |
-8.7 |
0.314 |
6 |
0 |
0 |
0.753 |
8 |
14 |
|
D |
30 |
7 |
6718 |
◊ |
A |
-x,y,-z+2 |
2_557 |
27 |
6 |
6705 |
271.5 |
-4.6 |
0.282 |
0 |
0 |
0 |
0.000 |
9 |
15 |
|
B |
25 |
6 |
6809 |
◊ |
C |
-x,y,-z+2 |
2_557 |
26 |
7 |
6499 |
262.4 |
-4.9 |
0.241 |
0 |
0 |
0 |
0.000 |
10 |
16 |
|
B |
22 |
6 |
6809 |
◊ |
C |
x-1/2,y-1/2,z-1 |
3_444 |
26 |
6 |
6499 |
222.6 |
-2.2 |
0.321 |
0 |
0 |
0 |
0.000 |
11 |
17 |
|
E |
17 |
2 |
4243 |
◊ |
A |
-x,y,-z+2 |
2_557 |
20 |
4 |
6705 |
139.7 |
-1.1 |
0.556 |
0 |
0 |
0 |
0.000 |
12 |
18 |
|
H |
16 |
2 |
4163 |
◊ |
C |
-x,y,-z+2 |
2_557 |
14 |
4 |
6499 |
132.2 |
-0.4 |
0.382 |
0 |
0 |
0 |
0.000 |
13 |
19 |
|
G |
18 |
2 |
4269 |
◊ |
C |
-x,y,-z+2 |
2_557 |
18 |
4 |
6499 |
131.2 |
-0.5 |
0.548 |
0 |
0 |
0 |
0.000 |
14 |
20 |
|
F |
16 |
2 |
4167 |
◊ |
A |
-x,y,-z+2 |
2_557 |
17 |
4 |
6705 |
130.9 |
-0.2 |
0.435 |
0 |
0 |
0 |
0.000 |
15 |
21 |
|
[EDO]B:404 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
14 |
4 |
6809 |
87.5 |
2.7 |
0.474 |
0 |
0 |
0 |
0.000 |
16 |
22 |
|
E |
9 |
1 |
4243 |
◊ |
D |
x,y,z |
1_555 |
13 |
4 |
6718 |
80.4 |
0.4 |
0.660 |
0 |
0 |
0 |
0.000 |
23 |
|
G |
7 |
1 |
4269 |
◊ |
B |
x,y,z |
1_555 |
10 |
3 |
6809 |
69.8 |
-0.1 |
0.547 |
0 |
0 |
0 |
0.000 |
Average: |
75.1 |
0.1 |
0.603 |
0 |
0 |
0 |
0.000 |
17 |
24 |
|
[PO4]C:301 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
6499 |
80.2 |
-3.7 |
0.856 |
2 |
0 |
0 |
0.120 |
18 |
25 |
|
[EDO]D:403 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
12 |
4 |
6718 |
78.5 |
2.4 |
0.291 |
0 |
0 |
0 |
0.000 |
19 |
26 |
|
[EDO]D:402 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
8 |
4 |
6718 |
78.1 |
3.5 |
0.642 |
0 |
0 |
0 |
0.000 |
20 |
27 |
|
D |
6 |
3 |
6718 |
◊ |
B |
-x,y,-z+3 |
2_558 |
7 |
2 |
6809 |
77.1 |
-1.3 |
0.388 |
0 |
1 |
0 |
0.000 |
21 |
28 |
|
[EDO]A:301 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
6705 |
76.7 |
1.0 |
0.688 |
0 |
0 |
0 |
0.000 |
22 |
29 |
|
[PO4]D:401 |
5 |
1 |
188 |
f |
D |
x,y,z |
1_555 |
8 |
4 |
6718 |
70.1 |
-4.2 |
0.721 |
1 |
0 |
0 |
0.234 |
23 |
30 |
|
[PO4]F:101 |
5 |
1 |
188 |
◊ |
F |
x,y,z |
1_555 |
10 |
3 |
4167 |
68.6 |
-3.4 |
0.811 |
1 |
0 |
0 |
0.288 |
24 |
31 |
|
[EDO]C:302 |
3 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
6499 |
68.3 |
2.5 |
0.329 |
1 |
0 |
0 |
0.000 |
25 |
32 |
|
[EDO]G:101 |
4 |
1 |
185 |
f |
G |
x,y,z |
1_555 |
12 |
4 |
4269 |
68.3 |
2.4 |
0.864 |
1 |
0 |
0 |
0.000 |
26 |
33 |
|
[PO4]F:101 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
6809 |
67.8 |
-3.8 |
0.746 |
2 |
0 |
0 |
0.350 |
27 |
34 |
|
[PO4]D:401 |
5 |
1 |
188 |
◊ |
H |
x,y,z |
1_555 |
10 |
3 |
4163 |
64.9 |
-3.3 |
0.814 |
1 |
0 |
0 |
0.188 |
28 |
35 |
|
[EDO]B:401 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
10 |
3 |
6809 |
63.2 |
0.8 |
0.700 |
0 |
0 |
0 |
0.000 |
29 |
36 |
|
[NA]C:303 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
6499 |
61.6 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.229 |
30 |
37 |
|
[EDO]B:401 |
4 |
1 |
183 |
f |
D |
-x,y,-z+3 |
2_558 |
8 |
3 |
6718 |
59.4 |
0.6 |
0.669 |
0 |
0 |
0 |
0.000 |
31 |
38 |
|
[EDO]A:303 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
6705 |
57.9 |
2.1 |
0.935 |
0 |
0 |
0 |
0.000 |
32 |
39 |
|
[EDO]G:101 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
10 |
2 |
4163 |
57.9 |
2.6 |
0.884 |
0 |
0 |
0 |
0.000 |
33 |
40 |
|
[EDO]B:402 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
6809 |
56.5 |
1.2 |
0.850 |
0 |
0 |
0 |
0.000 |
34 |
41 |
|
[EDO]B:403 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
6809 |
56.3 |
1.2 |
0.749 |
1 |
0 |
0 |
0.000 |
35 |
42 |
|
[EDO]B:402 |
4 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
9 |
2 |
4243 |
55.9 |
-0.4 |
0.609 |
0 |
0 |
0 |
0.015 |
36 |
43 |
|
[EDO]D:402 |
4 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
4167 |
54.4 |
1.1 |
0.802 |
1 |
0 |
0 |
0.000 |
37 |
44 |
|
[EDO]B:403 |
4 |
1 |
185 |
◊ |
D |
-x,y,-z+3 |
2_558 |
9 |
3 |
6718 |
53.1 |
1.2 |
0.727 |
0 |
0 |
0 |
0.000 |
38 |
45 |
|
[EDO]A:302 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
6705 |
50.7 |
1.8 |
0.899 |
1 |
0 |
0 |
0.000 |
39 |
46 |
|
[EDO]C:302 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
5 |
3 |
6718 |
45.0 |
0.6 |
0.658 |
0 |
0 |
0 |
0.000 |
40 |
47 |
|
[CL]D:404 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
9 |
2 |
4269 |
43.9 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.231 |
41 |
48 |
|
H |
6 |
1 |
4163 |
◊ |
E |
x,y,z |
1_555 |
4 |
1 |
4243 |
41.1 |
-1.7 |
0.364 |
0 |
0 |
0 |
0.000 |
49 |
|
F |
5 |
1 |
4167 |
◊ |
G |
x,y,z |
1_555 |
4 |
1 |
4269 |
40.9 |
-1.6 |
0.349 |
0 |
0 |
0 |
0.000 |
Average: |
41.0 |
-1.6 |
0.357 |
0 |
0 |
0 |
0.000 |
42 |
50 |
|
[EDO]A:303 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
6809 |
40.4 |
0.3 |
0.731 |
0 |
0 |
0 |
0.000 |
43 |
51 |
|
[NA]G:102 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
9 |
2 |
4269 |
40.4 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.216 |
44 |
52 |
|
[NA]E:101 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
6809 |
39.9 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.096 |
45 |
53 |
|
[NA]E:101 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
9 |
2 |
4243 |
39.3 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.184 |
46 |
54 |
|
F |
6 |
3 |
4167 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
6718 |
37.2 |
1.4 |
0.773 |
0 |
0 |
0 |
0.000 |
55 |
|
H |
5 |
2 |
4163 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
6809 |
34.4 |
1.4 |
0.768 |
0 |
0 |
0 |
0.000 |
Average: |
35.8 |
1.4 |
0.771 |
0 |
0 |
0 |
0.000 |
47 |
56 |
|
[NA]G:102 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
4 |
3 |
6718 |
37.0 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.151 |
48 |
57 |
|
[EDO]A:301 |
2 |
1 |
183 |
◊ |
C |
x-1/2,y-1/2,z |
3_445 |
5 |
2 |
6499 |
36.9 |
1.1 |
0.861 |
0 |
0 |
0 |
0.000 |
49 |
58 |
|
[CL]D:404 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
5 |
1 |
6718 |
36.3 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.165 |
50 |
59 |
|
[EDO]A:303 |
3 |
1 |
183 |
f |
[EDO]A:302 |
x,y,z |
1_555 |
4 |
1 |
185 |
31.9 |
1.8 |
1.000 |
0 |
0 |
0 |
0.000 |
51 |
60 |
|
H |
4 |
1 |
4163 |
◊ |
G |
-x+1,y,-z+3 |
2_658 |
6 |
1 |
4269 |
29.8 |
-0.2 |
0.539 |
0 |
0 |
0 |
0.000 |
61 |
|
F |
5 |
1 |
4167 |
◊ |
E |
-x-1,y,-z+2 |
2_457 |
6 |
1 |
4243 |
28.2 |
-0.4 |
0.547 |
0 |
0 |
0 |
0.000 |
Average: |
29.0 |
-0.3 |
0.543 |
0 |
0 |
0 |
0.000 |
52 |
62 |
|
[EDO]D:402 |
2 |
1 |
185 |
f |
A |
-x,y,-z+2 |
2_557 |
3 |
1 |
6705 |
19.6 |
0.1 |
0.715 |
0 |
0 |
0 |
0.000 |
53 |
63 |
|
[EDO]D:403 |
2 |
1 |
184 |
f |
[EDO]B:403 |
-x,y,-z+3 |
2_558 |
2 |
1 |
185 |
17.7 |
0.6 |
1.000 |
0 |
0 |
0 |
0.000 |
54 |
64 |
|
[PO4]D:401 |
3 |
1 |
188 |
◊ |
G |
x,y,z |
1_555 |
2 |
2 |
4269 |
16.8 |
-1.3 |
0.550 |
0 |
0 |
0 |
0.052 |
55 |
65 |
|
D |
3 |
2 |
6718 |
◊ |
B |
-x,y,-z+2 |
2_557 |
3 |
3 |
6809 |
16.7 |
0.9 |
0.830 |
0 |
0 |
0 |
0.000 |
56 |
66 |
|
[PO4]F:101 |
1 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
6705 |
16.4 |
-0.5 |
0.790 |
0 |
0 |
0 |
0.025 |
57 |
67 |
|
[PO4]F:101 |
3 |
1 |
188 |
◊ |
E |
x,y,z |
1_555 |
3 |
2 |
4243 |
16.1 |
-1.2 |
0.625 |
0 |
0 |
0 |
0.028 |
58 |
68 |
|
[EDO]A:302 |
2 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
3 |
1 |
6809 |
15.0 |
0.4 |
0.854 |
0 |
0 |
0 |
0.000 |
59 |
69 |
|
[EDO]B:402 |
2 |
1 |
184 |
◊ |
C |
-x,y,-z+2 |
2_557 |
2 |
1 |
6499 |
14.2 |
1.0 |
0.949 |
0 |
0 |
0 |
0.000 |
60 |
70 |
|
[PO4]D:401 |
1 |
1 |
188 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
6499 |
14.0 |
-0.3 |
0.813 |
0 |
0 |
0 |
0.008 |
61 |
71 |
|
[NA]G:102 |
1 |
1 |
125 |
◊ |
A |
-x,y,-z+2 |
2_557 |
1 |
1 |
6705 |
11.5 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.000 |
62 |
72 |
|
A |
1 |
1 |
6705 |
◊ |
H |
x-1/2,y-1/2,z |
3_445 |
4 |
1 |
4163 |
10.8 |
0.1 |
0.406 |
0 |
0 |
0 |
0.000 |
63 |
73 |
|
[EDO]D:403 |
1 |
1 |
184 |
f |
G |
x,y,z |
1_555 |
1 |
1 |
4269 |
7.6 |
-0.3 |
0.422 |
0 |
0 |
0 |
0.013 |
64 |
74 |
|
[EDO]B:402 |
1 |
1 |
184 |
◊ |
D |
-x,y,-z+2 |
2_557 |
1 |
1 |
6718 |
6.9 |
0.3 |
0.905 |
0 |
0 |
0 |
0.000 |
65 |
75 |
|
[NA]G:102 |
1 |
1 |
125 |
◊ |
B |
-x,y,-z+2 |
2_557 |
1 |
1 |
6809 |
4.2 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.000 |
|