| ## |
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 |
56 |
18 |
12597 |
◊ |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
54 |
19 |
12626 |
559.2 |
-0.3 |
0.712 |
9 |
1 |
0 |
0.000 |
| 2 |
2 |
|
C |
49 |
17 |
12581 |
◊ |
B |
x,y,z |
1_555 |
51 |
15 |
12597 |
489.1 |
-6.8 |
0.167 |
1 |
0 |
0 |
0.057 |
3 |
|
C |
53 |
17 |
12581 |
◊ |
A |
x,y,z |
1_555 |
48 |
16 |
12626 |
473.6 |
-8.4 |
0.082 |
0 |
0 |
0 |
0.057 |
4 |
|
B |
49 |
18 |
12597 |
◊ |
A |
x,y,z |
1_555 |
49 |
17 |
12626 |
472.6 |
-5.3 |
0.270 |
0 |
0 |
0 |
0.057 |
| Average: |
478.4 |
-6.9 |
0.173 |
0 |
0 |
0 |
0.057 |
| 3 |
5 |
|
B |
41 |
14 |
12597 |
◊ |
A |
-x+1,y,-z+3/2 |
3_656 |
37 |
13 |
12626 |
404.8 |
-1.9 |
0.543 |
6 |
0 |
0 |
0.019 |
6 |
|
C |
38 |
13 |
12581 |
◊ |
C |
-x+1,y,-z+3/2 |
3_656 |
38 |
13 |
12581 |
373.9 |
-3.3 |
0.400 |
4 |
0 |
0 |
0.019 |
| Average: |
389.3 |
-2.6 |
0.472 |
5 |
0 |
0 |
0.019 |
| 4 |
7 |
|
C |
39 |
9 |
12581 |
◊ |
C |
x,-y,-z+1 |
4_556 |
39 |
9 |
12581 |
354.3 |
-3.3 |
0.397 |
4 |
0 |
0 |
0.000 |
| 5 |
8 |
|
[UDP]A:404 |
25 |
1 |
505 |
f |
A |
x,y,z |
1_555 |
52 |
18 |
12626 |
340.2 |
-7.0 |
0.533 |
8 |
0 |
0 |
0.088 |
9 |
|
[UDP]B:404 |
25 |
1 |
506 |
f |
B |
x,y,z |
1_555 |
49 |
17 |
12597 |
332.1 |
-6.2 |
0.563 |
10 |
0 |
0 |
0.088 |
10 |
|
[UDP]C:404 |
25 |
1 |
500 |
f |
C |
x,y,z |
1_555 |
50 |
16 |
12581 |
323.5 |
-6.5 |
0.520 |
10 |
0 |
0 |
0.088 |
| Average: |
332.0 |
-6.6 |
0.539 |
9 |
0 |
0 |
0.088 |
| 6 |
11 |
|
[NAG]C:403 |
14 |
1 |
365 |
f |
C |
x,y,z |
1_555 |
35 |
15 |
12581 |
201.6 |
3.8 |
0.465 |
3 |
0 |
0 |
0.000 |
12 |
|
[NAG]A:403 |
14 |
1 |
359 |
f |
A |
x,y,z |
1_555 |
32 |
15 |
12626 |
200.6 |
3.8 |
0.423 |
3 |
0 |
0 |
0.000 |
13 |
|
[NAG]B:403 |
14 |
1 |
362 |
f |
B |
x,y,z |
1_555 |
34 |
15 |
12597 |
196.1 |
3.7 |
0.415 |
3 |
0 |
0 |
0.000 |
| Average: |
199.4 |
3.8 |
0.434 |
3 |
0 |
0 |
0.000 |
| 7 |
14 |
|
[GOL]A:406 |
6 |
1 |
217 |
f |
A |
x,y,z |
1_555 |
24 |
12 |
12626 |
114.3 |
-0.2 |
0.611 |
4 |
0 |
0 |
0.008 |
| 8 |
15 |
|
[GOL]B:406 |
6 |
1 |
214 |
f |
B |
x,y,z |
1_555 |
26 |
12 |
12597 |
112.1 |
0.1 |
0.658 |
5 |
0 |
0 |
0.009 |
| 9 |
16 |
|
[GOL]C:406 |
6 |
1 |
214 |
f |
C |
x,y,z |
1_555 |
24 |
11 |
12581 |
110.6 |
-0.1 |
0.640 |
4 |
0 |
0 |
0.005 |
| 10 |
17 |
|
[SO4]B:409 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
12597 |
109.6 |
-15.7 |
0.886 |
5 |
0 |
0 |
0.073 |
| 11 |
18 |
|
[SO4]B:413 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
19 |
8 |
12597 |
107.5 |
-17.1 |
0.655 |
1 |
0 |
0 |
0.071 |
| 12 |
19 |
|
[SO4]A:408 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
12626 |
107.1 |
-15.4 |
0.855 |
6 |
0 |
0 |
0.074 |
| 13 |
20 |
|
[SO4]C:407 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
17 |
7 |
12581 |
105.3 |
-15.3 |
0.864 |
4 |
0 |
0 |
0.046 |
| 14 |
21 |
|
[SO4]B:414 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
12597 |
104.1 |
-14.8 |
0.853 |
4 |
0 |
0 |
0.068 |
| 15 |
22 |
|
[SO4]B:408 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
12597 |
98.0 |
-15.0 |
0.828 |
5 |
0 |
0 |
0.070 |
| 16 |
23 |
|
[GAL]A:402 |
8 |
1 |
290 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
12626 |
96.0 |
0.6 |
0.184 |
2 |
0 |
0 |
0.002 |
24 |
|
[GAL]B:402 |
8 |
1 |
288 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
12597 |
94.5 |
0.8 |
0.172 |
2 |
0 |
0 |
0.002 |
| Average: |
95.2 |
0.7 |
0.178 |
2 |
0 |
0 |
0.002 |
| 17 |
25 |
|
[SO4]A:407 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
12626 |
95.3 |
-14.3 |
0.824 |
4 |
0 |
0 |
0.066 |
| 18 |
26 |
|
[GAL]C:402 |
9 |
1 |
289 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
12581 |
94.6 |
0.6 |
0.119 |
2 |
0 |
0 |
0.000 |
| 19 |
27 |
|
[SO4]C:408 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
15 |
5 |
12581 |
92.7 |
-13.4 |
0.879 |
4 |
0 |
0 |
0.041 |
| 20 |
28 |
|
[GOL]B:407 |
6 |
1 |
217 |
◊ |
B |
x,y,z |
1_555 |
14 |
8 |
12597 |
91.9 |
0.7 |
0.776 |
4 |
0 |
0 |
0.000 |
| 21 |
29 |
|
[SO4]C:409 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
12581 |
91.5 |
-12.9 |
0.897 |
5 |
0 |
0 |
0.041 |
| 22 |
30 |
|
[BGC]A:401 |
8 |
1 |
306 |
f |
A |
x,y,z |
1_555 |
10 |
4 |
12626 |
85.8 |
0.4 |
0.204 |
1 |
0 |
0 |
0.000 |
31 |
|
[BGC]B:401 |
7 |
1 |
303 |
f |
B |
x,y,z |
1_555 |
8 |
3 |
12597 |
78.1 |
0.4 |
0.230 |
0 |
0 |
0 |
0.000 |
| Average: |
82.0 |
0.4 |
0.217 |
1 |
0 |
0 |
0.000 |
| 23 |
32 |
|
[BGC]C:401 |
7 |
1 |
307 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
12581 |
82.7 |
0.4 |
0.284 |
0 |
0 |
0 |
0.000 |
| 24 |
33 |
|
[SO4]B:412 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
21 |
8 |
12597 |
82.6 |
-11.7 |
0.776 |
2 |
0 |
0 |
0.051 |
| 25 |
34 |
|
[SO4]B:415 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
12597 |
82.0 |
-12.2 |
0.710 |
2 |
0 |
0 |
0.053 |
| 26 |
35 |
|
[SO4]A:412 |
5 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
13 |
6 |
12626 |
78.4 |
-11.2 |
0.608 |
1 |
0 |
0 |
0.047 |
| 27 |
36 |
|
[SO4]A:412 |
5 |
1 |
186 |
f |
B |
-x+1,y,-z+3/2 |
3_656 |
14 |
6 |
12597 |
78.0 |
-11.1 |
0.687 |
2 |
0 |
0 |
0.049 |
| 28 |
37 |
|
[SO4]C:412 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
12581 |
75.6 |
-10.8 |
0.747 |
3 |
0 |
0 |
0.033 |
| 29 |
38 |
|
[SO4]B:411 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
12597 |
72.3 |
-9.1 |
0.846 |
2 |
0 |
0 |
0.041 |
| 30 |
39 |
|
[SO4]A:411 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
12626 |
71.9 |
-10.4 |
0.578 |
1 |
0 |
0 |
0.044 |
| 31 |
40 |
|
[GOL]B:407 |
5 |
1 |
217 |
f |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
10 |
4 |
12626 |
70.1 |
-0.2 |
0.570 |
2 |
0 |
0 |
0.005 |
| 32 |
41 |
|
[SO4]C:410 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
12581 |
68.2 |
-9.0 |
0.836 |
2 |
0 |
0 |
0.027 |
| 33 |
42 |
|
[SO4]B:410 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
8 |
12597 |
66.1 |
-8.7 |
0.857 |
2 |
0 |
0 |
0.039 |
| 34 |
43 |
|
[SO4]C:411 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
10 |
6 |
12581 |
65.9 |
-9.1 |
0.810 |
2 |
0 |
0 |
0.027 |
| 35 |
44 |
|
[SO4]A:409 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
12626 |
65.8 |
-8.5 |
0.863 |
2 |
0 |
0 |
0.038 |
| 36 |
45 |
|
[SO4]A:410 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
12626 |
64.0 |
-8.6 |
0.852 |
2 |
0 |
0 |
0.039 |
| 37 |
46 |
|
[GAL]B:402 |
7 |
1 |
288 |
cf |
[BGC]B:401 |
x,y,z |
1_555 |
6 |
1 |
303 |
62.9 |
1.1 |
0.075 |
0 |
0 |
0 |
0.000 |
47 |
|
[GAL]C:402 |
7 |
1 |
289 |
cf |
[BGC]C:401 |
x,y,z |
1_555 |
7 |
1 |
307 |
61.6 |
1.1 |
0.091 |
0 |
0 |
0 |
0.000 |
| Average: |
62.3 |
1.1 |
0.083 |
0 |
0 |
0 |
0.000 |
| 38 |
48 |
|
[GAL]A:402 |
7 |
1 |
290 |
cf |
[BGC]A:401 |
x,y,z |
1_555 |
6 |
1 |
306 |
62.5 |
1.1 |
0.078 |
0 |
0 |
0 |
0.000 |
| 39 |
49 |
|
[NAG]A:403 |
7 |
1 |
359 |
cf |
[GAL]A:402 |
x,y,z |
1_555 |
5 |
1 |
290 |
59.1 |
1.1 |
0.106 |
0 |
0 |
0 |
0.000 |
50 |
|
[NAG]B:403 |
7 |
1 |
362 |
cf |
[GAL]B:402 |
x,y,z |
1_555 |
5 |
1 |
288 |
57.4 |
1.0 |
0.092 |
0 |
0 |
0 |
0.000 |
| Average: |
58.2 |
1.1 |
0.099 |
0 |
0 |
0 |
0.000 |
| 40 |
51 |
|
[NAG]C:403 |
9 |
1 |
365 |
cf |
[GAL]C:402 |
x,y,z |
1_555 |
4 |
1 |
289 |
57.5 |
0.8 |
0.087 |
0 |
0 |
0 |
0.000 |
| 41 |
52 |
|
[MN]C:405 |
1 |
1 |
123 |
f |
C |
x,y,z |
1_555 |
10 |
6 |
12581 |
49.2 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.037 |
53 |
|
[MN]B:405 |
1 |
1 |
123 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
12597 |
49.0 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.037 |
54 |
|
[MN]A:405 |
1 |
1 |
123 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
12626 |
45.4 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.037 |
| Average: |
47.9 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.037 |
| 42 |
55 |
|
B |
5 |
2 |
12597 |
x |
B |
x-1/2,-y+1/2,-z+1 |
8_456 |
7 |
3 |
12597 |
43.9 |
1.3 |
0.884 |
1 |
2 |
0 |
0.000 |
| 43 |
56 |
|
[MN]A:405 |
1 |
1 |
123 |
cf |
[UDP]A:404 |
x,y,z |
1_555 |
5 |
1 |
505 |
42.3 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.034 |
57 |
|
[MN]C:405 |
1 |
1 |
123 |
f |
[UDP]C:404 |
x,y,z |
1_555 |
6 |
1 |
500 |
41.6 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.034 |
58 |
|
[MN]B:405 |
1 |
1 |
123 |
f |
[UDP]B:404 |
x,y,z |
1_555 |
7 |
1 |
506 |
41.6 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.034 |
| Average: |
41.8 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.034 |
| 44 |
59 |
|
[GOL]C:406 |
3 |
1 |
214 |
f |
[UDP]C:404 |
x,y,z |
1_555 |
6 |
1 |
500 |
39.6 |
-0.2 |
0.604 |
2 |
0 |
0 |
0.003 |
| 45 |
60 |
|
[NAG]A:403 |
4 |
1 |
359 |
f |
[BGC]A:401 |
x,y,z |
1_555 |
4 |
1 |
306 |
39.2 |
0.7 |
0.170 |
2 |
0 |
0 |
0.002 |
61 |
|
[NAG]B:403 |
4 |
1 |
362 |
f |
[BGC]B:401 |
x,y,z |
1_555 |
5 |
1 |
303 |
38.0 |
0.6 |
0.128 |
2 |
0 |
0 |
0.002 |
| Average: |
38.6 |
0.6 |
0.149 |
2 |
0 |
0 |
0.002 |
| 46 |
62 |
|
[NAG]C:403 |
4 |
1 |
365 |
f |
[BGC]C:401 |
x,y,z |
1_555 |
5 |
1 |
307 |
39.2 |
0.6 |
0.175 |
2 |
0 |
0 |
0.000 |
| 47 |
63 |
|
[GOL]A:406 |
2 |
1 |
217 |
f |
[UDP]A:404 |
x,y,z |
1_555 |
7 |
1 |
505 |
38.9 |
-0.1 |
0.670 |
1 |
0 |
0 |
0.002 |
| 48 |
64 |
|
[GOL]B:406 |
4 |
1 |
214 |
f |
[UDP]B:404 |
x,y,z |
1_555 |
7 |
1 |
506 |
38.7 |
-0.3 |
0.696 |
2 |
0 |
0 |
0.005 |
| 49 |
65 |
|
[SO4]B:408 |
3 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
4 |
3 |
12581 |
36.2 |
-4.5 |
0.810 |
0 |
0 |
0 |
0.012 |
| 50 |
66 |
|
[GOL]B:406 |
5 |
1 |
214 |
f |
[NAG]B:403 |
x,y,z |
1_555 |
5 |
1 |
362 |
35.8 |
-0.4 |
0.174 |
0 |
0 |
0 |
0.002 |
| 51 |
67 |
|
[GOL]C:406 |
4 |
1 |
214 |
f |
[NAG]C:403 |
x,y,z |
1_555 |
4 |
1 |
365 |
34.9 |
-0.4 |
0.188 |
0 |
0 |
0 |
0.001 |
| 52 |
68 |
|
[SO4]A:407 |
2 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
12597 |
32.0 |
-3.8 |
0.869 |
0 |
0 |
0 |
0.010 |
| 53 |
69 |
|
[SO4]C:409 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
12626 |
31.0 |
-4.2 |
0.785 |
0 |
0 |
0 |
0.011 |
| 54 |
70 |
|
[GOL]A:406 |
4 |
1 |
217 |
f |
[NAG]A:403 |
x,y,z |
1_555 |
3 |
1 |
359 |
31.0 |
-0.4 |
0.231 |
0 |
0 |
0 |
0.002 |
| 55 |
71 |
|
[SO4]C:407 |
1 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
12597 |
16.2 |
-1.8 |
0.789 |
0 |
0 |
0 |
0.005 |
| 56 |
72 |
|
[UDP]C:404 |
2 |
1 |
500 |
f |
[BGC]C:401 |
x,y,z |
1_555 |
4 |
1 |
307 |
15.6 |
-0.5 |
0.271 |
0 |
0 |
0 |
0.001 |
| 57 |
73 |
|
[UDP]B:404 |
1 |
1 |
506 |
f |
[BGC]B:401 |
x,y,z |
1_555 |
3 |
1 |
303 |
13.8 |
-0.5 |
0.294 |
0 |
0 |
0 |
0.003 |
74 |
|
[UDP]A:404 |
1 |
1 |
505 |
f |
[BGC]A:401 |
x,y,z |
1_555 |
1 |
1 |
306 |
7.3 |
-0.3 |
0.245 |
0 |
0 |
0 |
0.003 |
| Average: |
10.6 |
-0.4 |
0.270 |
0 |
0 |
0 |
0.003 |
| 58 |
75 |
|
[SO4]B:415 |
2 |
1 |
186 |
◊ |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
2 |
1 |
12626 |
12.4 |
-1.7 |
0.546 |
0 |
0 |
0 |
0.000 |
| 59 |
76 |
|
[SO4]A:408 |
1 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
12581 |
11.7 |
-1.0 |
0.853 |
0 |
0 |
0 |
0.003 |
| 60 |
77 |
|
[UDP]B:404 |
1 |
1 |
506 |
f |
[NAG]B:403 |
x,y,z |
1_555 |
1 |
1 |
362 |
8.3 |
-0.4 |
0.321 |
0 |
0 |
0 |
0.002 |
78 |
|
[UDP]C:404 |
1 |
1 |
500 |
f |
[NAG]C:403 |
x,y,z |
1_555 |
1 |
1 |
365 |
7.7 |
-0.3 |
0.321 |
0 |
0 |
0 |
0.002 |
79 |
|
[UDP]A:404 |
1 |
1 |
505 |
f |
[NAG]A:403 |
x,y,z |
1_555 |
1 |
1 |
359 |
2.7 |
-0.1 |
0.239 |
0 |
0 |
0 |
0.002 |
| Average: |
6.2 |
-0.3 |
0.293 |
0 |
0 |
0 |
0.002 |
| 61 |
80 |
|
[SO4]B:409 |
1 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
12626 |
5.9 |
-0.5 |
0.816 |
0 |
0 |
0 |
0.001 |
| 62 |
81 |
|
[UDP]B:404 |
1 |
1 |
506 |
◊ |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
1 |
1 |
12626 |
4.2 |
-0.0 |
0.579 |
0 |
0 |
0 |
0.000 |
| 63 |
82 |
|
[SO4]C:407 |
1 |
1 |
185 |
◊ |
[SO4]B:408 |
x,y,z |
1_555 |
1 |
1 |
184 |
3.7 |
-0.9 |
1.000 |
0 |
0 |
0 |
0.002 |
| 64 |
83 |
|
[SO4]C:409 |
1 |
1 |
185 |
◊ |
[SO4]A:408 |
x,y,z |
1_555 |
1 |
1 |
186 |
3.6 |
-0.9 |
1.000 |
0 |
0 |
0 |
0.002 |
| 65 |
84 |
|
[GOL]C:406 |
1 |
1 |
214 |
f |
[MN]C:405 |
x,y,z |
1_555 |
1 |
1 |
123 |
0.7 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 66 |
85 |
|
[SO4]C:408 |
1 |
1 |
185 |
◊ |
C |
x,-y,-z+1 |
4_556 |
1 |
1 |
12581 |
0.5 |
-0.1 |
0.756 |
0 |
0 |
0 |
0.000 |
|