| ## |
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 |
17 |
12492 |
◊ |
A |
x,y,z |
1_555 |
54 |
17 |
12515 |
559.0 |
-0.6 |
0.687 |
9 |
1 |
0 |
0.000 |
| 2 |
2 |
|
C |
50 |
19 |
12480 |
◊ |
B |
x,y,z |
1_555 |
54 |
17 |
12492 |
520.6 |
-5.8 |
0.243 |
1 |
0 |
0 |
0.068 |
3 |
|
A |
52 |
18 |
12515 |
◊ |
C |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
53 |
16 |
12480 |
510.6 |
-6.9 |
0.157 |
0 |
0 |
0 |
0.068 |
4 |
|
A |
53 |
17 |
12515 |
◊ |
B |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
51 |
18 |
12492 |
486.6 |
-5.9 |
0.233 |
0 |
0 |
0 |
0.068 |
| Average: |
505.9 |
-6.2 |
0.211 |
0 |
0 |
0 |
0.068 |
| 3 |
5 |
|
[UDH]A:399 |
32 |
1 |
674 |
f |
A |
x,y,z |
1_555 |
63 |
19 |
12515 |
442.3 |
-9.5 |
0.611 |
10 |
0 |
0 |
0.151 |
6 |
|
[UDH]C:403 |
32 |
1 |
669 |
f |
C |
x,y,z |
1_555 |
64 |
19 |
12480 |
442.2 |
-9.9 |
0.552 |
10 |
0 |
0 |
0.151 |
7 |
|
[UDH]B:401 |
32 |
1 |
673 |
f |
B |
x,y,z |
1_555 |
62 |
19 |
12492 |
437.7 |
-9.4 |
0.623 |
10 |
0 |
0 |
0.151 |
| Average: |
440.7 |
-9.6 |
0.595 |
10 |
0 |
0 |
0.151 |
| 4 |
8 |
|
A |
38 |
12 |
12515 |
◊ |
B |
x-1/2,-y+1/2,-z+1 |
8_456 |
40 |
12 |
12492 |
410.7 |
-1.2 |
0.603 |
7 |
0 |
0 |
0.023 |
9 |
|
C |
33 |
12 |
12480 |
◊ |
C |
-x+1,y,-z+3/2 |
3_656 |
33 |
12 |
12480 |
388.2 |
-2.0 |
0.482 |
6 |
0 |
0 |
0.023 |
| Average: |
399.4 |
-1.6 |
0.542 |
7 |
0 |
0 |
0.023 |
| 5 |
10 |
|
C |
40 |
9 |
12480 |
◊ |
C |
x,-y,-z+1 |
4_556 |
40 |
9 |
12480 |
350.2 |
-3.4 |
0.372 |
4 |
0 |
0 |
0.000 |
| 6 |
11 |
|
[NAG]C:411 |
14 |
1 |
368 |
f |
C |
x,y,z |
1_555 |
34 |
15 |
12480 |
213.3 |
3.9 |
0.431 |
3 |
0 |
0 |
0.000 |
12 |
|
[NAG]A:405 |
14 |
1 |
366 |
f |
A |
x,y,z |
1_555 |
34 |
15 |
12515 |
207.5 |
3.9 |
0.435 |
3 |
0 |
0 |
0.000 |
13 |
|
[NAG]B:408 |
14 |
1 |
366 |
f |
B |
x,y,z |
1_555 |
33 |
15 |
12492 |
207.1 |
4.0 |
0.445 |
3 |
0 |
0 |
0.000 |
| Average: |
209.3 |
3.9 |
0.437 |
3 |
0 |
0 |
0.000 |
| 7 |
14 |
|
[MES]C:436 |
12 |
1 |
342 |
◊ |
C |
x,y,z |
1_555 |
24 |
8 |
12480 |
168.3 |
5.6 |
0.197 |
0 |
0 |
0 |
0.000 |
| 8 |
15 |
|
[GOL]A:420 |
6 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
20 |
9 |
12515 |
124.4 |
-0.6 |
0.570 |
3 |
0 |
0 |
0.007 |
| 9 |
16 |
|
[GOL]B:419 |
6 |
1 |
218 |
f |
B |
x,y,z |
1_555 |
19 |
8 |
12492 |
121.9 |
-0.1 |
0.558 |
4 |
0 |
0 |
0.007 |
| 10 |
17 |
|
[DIO]C:435 |
6 |
1 |
218 |
f |
C |
x,y,z |
1_555 |
17 |
8 |
12480 |
121.5 |
4.1 |
0.241 |
1 |
0 |
0 |
0.000 |
| 11 |
18 |
|
[GOL]A:417 |
6 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
25 |
11 |
12515 |
120.1 |
-0.4 |
0.622 |
2 |
0 |
0 |
0.013 |
19 |
|
[GOL]B:414 |
6 |
1 |
217 |
f |
B |
x,y,z |
1_555 |
26 |
12 |
12492 |
116.9 |
-0.1 |
0.636 |
5 |
0 |
0 |
0.013 |
| Average: |
118.5 |
-0.3 |
0.629 |
4 |
0 |
0 |
0.013 |
| 12 |
20 |
|
[GOL]C:418 |
6 |
1 |
217 |
f |
C |
x,y,z |
1_555 |
25 |
11 |
12480 |
118.7 |
-0.3 |
0.616 |
4 |
0 |
0 |
0.007 |
| 13 |
21 |
|
[SO4]B:428 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
18 |
7 |
12492 |
109.2 |
-15.7 |
0.839 |
5 |
0 |
0 |
0.064 |
| 14 |
22 |
|
[SO4]C:426 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
16 |
7 |
12480 |
106.5 |
-15.4 |
0.802 |
2 |
0 |
0 |
0.058 |
| 15 |
23 |
|
[SO4]B:427 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
16 |
5 |
12492 |
104.9 |
-14.7 |
0.889 |
6 |
0 |
0 |
0.062 |
| 16 |
24 |
|
[MAN]A:406 |
9 |
1 |
296 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
12515 |
104.8 |
1.5 |
0.284 |
0 |
0 |
0 |
0.000 |
| 17 |
25 |
|
[SO4]A:422 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
19 |
7 |
12515 |
104.6 |
-14.7 |
0.834 |
4 |
0 |
0 |
0.059 |
| 18 |
26 |
|
[GOL]B:416 |
6 |
1 |
220 |
f |
B |
x,y,z |
1_555 |
14 |
8 |
12492 |
93.4 |
0.8 |
0.724 |
4 |
0 |
0 |
0.004 |
| 19 |
27 |
|
[SO4]A:421 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
16 |
4 |
12515 |
91.5 |
-13.2 |
0.857 |
4 |
0 |
0 |
0.053 |
| 20 |
28 |
|
[SO4]C:429 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
12480 |
91.3 |
-13.0 |
0.878 |
5 |
0 |
0 |
0.055 |
| 21 |
29 |
|
[GOL]B:415 |
5 |
1 |
217 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
12492 |
91.1 |
-0.4 |
0.524 |
2 |
0 |
0 |
0.005 |
| 22 |
30 |
|
[MAN]B:409 |
9 |
1 |
294 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
12492 |
90.0 |
1.6 |
0.284 |
0 |
0 |
0 |
0.000 |
31 |
|
[MAN]C:412 |
9 |
1 |
296 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
12480 |
89.1 |
1.9 |
0.315 |
0 |
0 |
0 |
0.000 |
| Average: |
89.6 |
1.8 |
0.299 |
0 |
0 |
0 |
0.000 |
| 23 |
32 |
|
A |
14 |
8 |
12515 |
◊ |
[GOL]B:415 |
x-1/2,-y+1/2,-z+1 |
8_456 |
6 |
1 |
217 |
87.2 |
-0.8 |
0.470 |
1 |
0 |
0 |
0.004 |
| 24 |
33 |
|
[SO4]B:433 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
12492 |
80.5 |
-11.8 |
0.759 |
1 |
0 |
0 |
0.044 |
| 25 |
34 |
|
[SO4]C:434 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
12480 |
73.7 |
-10.1 |
0.687 |
1 |
0 |
0 |
0.038 |
| 26 |
35 |
|
[GOL]B:416 |
5 |
1 |
220 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
12515 |
73.7 |
-0.1 |
0.580 |
2 |
0 |
0 |
0.000 |
| 27 |
36 |
|
[SO4]C:430 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
12480 |
73.4 |
-9.2 |
0.880 |
2 |
0 |
0 |
0.036 |
| 28 |
37 |
|
[SO4]B:425 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
9 |
3 |
12492 |
72.8 |
-10.0 |
0.620 |
2 |
0 |
0 |
0.039 |
| 29 |
38 |
|
[SO4]A:432 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
12515 |
68.9 |
-8.5 |
0.860 |
2 |
0 |
0 |
0.033 |
| 30 |
39 |
|
[BMA]A:407 |
6 |
1 |
304 |
f |
A |
x,y,z |
1_555 |
14 |
3 |
12515 |
67.5 |
0.1 |
0.242 |
0 |
0 |
0 |
0.000 |
40 |
|
[BMA]B:410 |
6 |
1 |
306 |
f |
B |
x,y,z |
1_555 |
14 |
3 |
12492 |
67.4 |
0.2 |
0.251 |
0 |
0 |
0 |
0.000 |
41 |
|
[BMA]C:413 |
6 |
1 |
303 |
f |
C |
x,y,z |
1_555 |
14 |
3 |
12480 |
66.8 |
0.1 |
0.237 |
0 |
0 |
0 |
0.000 |
| Average: |
67.2 |
0.2 |
0.243 |
0 |
0 |
0 |
0.000 |
| 31 |
42 |
|
[MAN]A:406 |
8 |
1 |
296 |
cf |
[NAG]A:405 |
x,y,z |
1_555 |
7 |
1 |
366 |
67.4 |
2.5 |
0.168 |
0 |
0 |
0 |
0.000 |
| 32 |
43 |
|
[MAN]B:409 |
8 |
1 |
294 |
cf |
[NAG]B:408 |
x,y,z |
1_555 |
9 |
1 |
366 |
65.7 |
2.1 |
0.103 |
0 |
0 |
0 |
0.000 |
44 |
|
[MAN]C:412 |
7 |
1 |
296 |
cf |
[NAG]C:411 |
x,y,z |
1_555 |
9 |
1 |
368 |
63.8 |
2.1 |
0.119 |
0 |
0 |
0 |
0.000 |
| Average: |
64.8 |
2.1 |
0.111 |
0 |
0 |
0 |
0.000 |
| 33 |
45 |
|
[SO4]B:424 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
9 |
6 |
12492 |
63.8 |
-8.0 |
0.859 |
2 |
0 |
0 |
0.032 |
| 34 |
46 |
|
[SO4]A:423 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
12515 |
63.7 |
-8.4 |
0.845 |
3 |
0 |
0 |
0.035 |
| 35 |
47 |
|
[SO4]B:431 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
12492 |
60.9 |
-7.5 |
0.851 |
2 |
0 |
0 |
0.030 |
| 36 |
48 |
|
[BMA]A:407 |
3 |
1 |
304 |
cf |
[MAN]A:406 |
x,y,z |
1_555 |
6 |
1 |
296 |
53.2 |
2.1 |
0.274 |
0 |
0 |
0 |
0.000 |
| 37 |
49 |
|
[BMA]C:413 |
4 |
1 |
303 |
cf |
[MAN]C:412 |
x,y,z |
1_555 |
6 |
1 |
296 |
52.8 |
1.9 |
0.235 |
0 |
0 |
0 |
0.000 |
50 |
|
[BMA]B:410 |
4 |
1 |
306 |
cf |
[MAN]B:409 |
x,y,z |
1_555 |
6 |
1 |
294 |
52.2 |
2.1 |
0.241 |
0 |
0 |
0 |
0.000 |
| Average: |
52.5 |
2.0 |
0.238 |
0 |
0 |
0 |
0.000 |
| 38 |
51 |
|
[MN]C:404 |
1 |
1 |
123 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
12480 |
49.7 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.041 |
52 |
|
[MN]B:402 |
1 |
1 |
123 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
12492 |
49.7 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.041 |
53 |
|
[MN]A:400 |
1 |
1 |
123 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
12515 |
49.6 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.041 |
| Average: |
49.7 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.041 |
| 39 |
54 |
|
B |
5 |
2 |
12492 |
x |
B |
x-1/2,-y+1/2,-z+1 |
8_456 |
7 |
3 |
12492 |
46.3 |
1.3 |
0.869 |
1 |
2 |
0 |
0.000 |
| 40 |
55 |
|
[UDH]A:399 |
5 |
1 |
674 |
f |
[MN]A:400 |
x,y,z |
1_555 |
1 |
1 |
123 |
43.9 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.046 |
56 |
|
[UDH]C:403 |
6 |
1 |
669 |
f |
[MN]C:404 |
x,y,z |
1_555 |
1 |
1 |
123 |
43.7 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.046 |
57 |
|
[UDH]B:401 |
6 |
1 |
673 |
f |
[MN]B:402 |
x,y,z |
1_555 |
1 |
1 |
123 |
43.4 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.046 |
| Average: |
43.7 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.046 |
| 41 |
58 |
|
[SO4]B:427 |
3 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
12480 |
40.0 |
-4.5 |
0.825 |
1 |
0 |
0 |
0.018 |
| 42 |
59 |
|
[GOL]C:418 |
4 |
1 |
217 |
f |
[UDH]C:403 |
x,y,z |
1_555 |
5 |
1 |
669 |
38.4 |
-0.2 |
0.693 |
2 |
0 |
0 |
0.012 |
60 |
|
[GOL]B:414 |
5 |
1 |
217 |
f |
[UDH]B:401 |
x,y,z |
1_555 |
5 |
1 |
673 |
38.0 |
-0.2 |
0.674 |
2 |
0 |
0 |
0.012 |
61 |
|
[GOL]A:417 |
4 |
1 |
216 |
f |
[UDH]A:399 |
x,y,z |
1_555 |
5 |
1 |
674 |
32.4 |
-0.3 |
0.672 |
2 |
0 |
0 |
0.012 |
| Average: |
36.3 |
-0.3 |
0.679 |
2 |
0 |
0 |
0.012 |
| 43 |
62 |
|
A |
5 |
2 |
12515 |
◊ |
[BMA]B:410 |
x-1/2,-y+1/2,-z+1 |
8_456 |
4 |
1 |
306 |
35.5 |
-0.0 |
0.228 |
0 |
0 |
0 |
0.000 |
63 |
|
[BMA]C:413 |
4 |
1 |
303 |
◊ |
C |
-x+1,y,-z+3/2 |
3_656 |
5 |
2 |
12480 |
35.3 |
-0.0 |
0.221 |
0 |
0 |
0 |
0.000 |
64 |
|
[BMA]A:407 |
4 |
1 |
304 |
◊ |
B |
x-1/2,-y+1/2,-z+1 |
8_456 |
5 |
2 |
12492 |
32.8 |
-0.0 |
0.228 |
0 |
0 |
0 |
0.000 |
| Average: |
34.6 |
-0.0 |
0.226 |
0 |
0 |
0 |
0.000 |
| 44 |
65 |
|
[GOL]A:417 |
3 |
1 |
216 |
f |
[NAG]A:405 |
x,y,z |
1_555 |
5 |
1 |
366 |
35.3 |
-0.6 |
0.146 |
0 |
0 |
0 |
0.008 |
66 |
|
[GOL]B:414 |
4 |
1 |
217 |
f |
[NAG]B:408 |
x,y,z |
1_555 |
4 |
1 |
366 |
34.2 |
-0.4 |
0.221 |
1 |
0 |
0 |
0.008 |
67 |
|
[GOL]C:418 |
4 |
1 |
217 |
f |
[NAG]C:411 |
x,y,z |
1_555 |
4 |
1 |
368 |
33.4 |
-0.4 |
0.186 |
1 |
0 |
0 |
0.008 |
| Average: |
34.3 |
-0.5 |
0.185 |
1 |
0 |
0 |
0.008 |
| 45 |
68 |
|
A |
5 |
2 |
12515 |
◊ |
[SO4]C:429 |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
3 |
1 |
184 |
34.5 |
-4.2 |
0.840 |
0 |
0 |
0 |
0.015 |
| 46 |
69 |
|
[SO4]A:421 |
3 |
1 |
184 |
◊ |
B |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
4 |
3 |
12492 |
33.3 |
-4.1 |
0.794 |
0 |
0 |
0 |
0.015 |
| 47 |
70 |
|
[UDH]C:403 |
4 |
1 |
669 |
f |
[SO4]C:434 |
x,y,z |
1_555 |
4 |
1 |
184 |
32.1 |
-3.8 |
0.869 |
1 |
0 |
0 |
0.015 |
| 48 |
71 |
|
[SO4]C:426 |
3 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
12492 |
27.2 |
-3.1 |
0.892 |
1 |
0 |
0 |
0.013 |
| 49 |
72 |
|
[UDH]B:401 |
3 |
1 |
673 |
f |
[SO4]B:425 |
x,y,z |
1_555 |
3 |
1 |
184 |
20.6 |
-2.8 |
0.788 |
0 |
0 |
0 |
0.010 |
| 50 |
73 |
|
[SO4]A:422 |
2 |
1 |
184 |
◊ |
C |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
3 |
2 |
12480 |
19.8 |
-1.8 |
0.935 |
0 |
0 |
0 |
0.007 |
| 51 |
74 |
|
[BMA]B:410 |
2 |
1 |
306 |
f |
[NAG]B:408 |
x,y,z |
1_555 |
3 |
1 |
366 |
15.7 |
0.7 |
0.256 |
0 |
0 |
0 |
0.000 |
75 |
|
[BMA]A:407 |
2 |
1 |
304 |
f |
[NAG]A:405 |
x,y,z |
1_555 |
2 |
1 |
366 |
15.0 |
0.7 |
0.324 |
0 |
0 |
0 |
0.000 |
76 |
|
[BMA]C:413 |
2 |
1 |
303 |
f |
[NAG]C:411 |
x,y,z |
1_555 |
3 |
1 |
368 |
14.5 |
0.7 |
0.256 |
0 |
0 |
0 |
0.000 |
| Average: |
15.1 |
0.7 |
0.278 |
0 |
0 |
0 |
0.000 |
| 52 |
77 |
|
[MES]C:436 |
2 |
1 |
342 |
f |
C |
x,-y,-z+1 |
4_556 |
5 |
2 |
12480 |
14.4 |
0.3 |
0.311 |
0 |
0 |
0 |
0.000 |
| 53 |
78 |
|
[SO4]B:433 |
3 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
12515 |
13.2 |
-1.8 |
0.678 |
0 |
0 |
0 |
0.000 |
| 54 |
79 |
|
[UDH]C:403 |
1 |
1 |
669 |
f |
[NAG]C:411 |
x,y,z |
1_555 |
3 |
1 |
368 |
8.5 |
-0.4 |
0.236 |
0 |
0 |
0 |
0.004 |
80 |
|
[UDH]B:401 |
1 |
1 |
673 |
f |
[NAG]B:408 |
x,y,z |
1_555 |
3 |
1 |
366 |
7.6 |
-0.4 |
0.264 |
0 |
0 |
0 |
0.004 |
81 |
|
[UDH]A:399 |
1 |
1 |
674 |
f |
[NAG]A:405 |
x,y,z |
1_555 |
1 |
1 |
366 |
6.5 |
-0.3 |
0.250 |
0 |
0 |
0 |
0.004 |
| Average: |
7.5 |
-0.4 |
0.250 |
0 |
0 |
0 |
0.004 |
| 55 |
82 |
|
[SO4]A:422 |
2 |
1 |
184 |
◊ |
[SO4]C:429 |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
1 |
1 |
184 |
8.4 |
-2.0 |
0.876 |
0 |
0 |
0 |
0.007 |
| 56 |
83 |
|
[SO4]C:426 |
2 |
1 |
184 |
◊ |
[SO4]B:427 |
x,y,z |
1_555 |
1 |
1 |
184 |
7.5 |
-1.6 |
0.876 |
0 |
0 |
0 |
0.006 |
| 57 |
84 |
|
[UDH]B:401 |
1 |
1 |
673 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
12515 |
7.2 |
-0.3 |
0.597 |
0 |
0 |
0 |
0.000 |
| 58 |
85 |
|
A |
1 |
1 |
12515 |
◊ |
[SO4]B:428 |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
1 |
1 |
185 |
4.4 |
-0.3 |
0.933 |
0 |
0 |
0 |
0.001 |
|