| ## |
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 |
|
C |
183 |
46 |
12376 |
◊ |
A |
x,y,z |
1_555 |
190 |
48 |
12720 |
1854.4 |
-33.5 |
0.018 |
13 |
0 |
0 |
0.419 |
2 |
|
D |
175 |
47 |
12271 |
◊ |
B |
x,y,z |
1_555 |
181 |
47 |
12179 |
1780.4 |
-34.7 |
0.009 |
12 |
0 |
0 |
0.419 |
| Average: |
1817.4 |
-34.1 |
0.013 |
13 |
0 |
0 |
0.419 |
| 2 |
3 |
|
D |
153 |
39 |
12271 |
◊ |
C |
x,y,z |
1_555 |
148 |
39 |
12376 |
1331.4 |
-22.6 |
0.084 |
10 |
0 |
0 |
0.338 |
4 |
|
B |
151 |
39 |
12179 |
◊ |
A |
x,y,z |
1_555 |
151 |
39 |
12720 |
1320.5 |
-22.3 |
0.112 |
11 |
0 |
0 |
0.338 |
| Average: |
1326.0 |
-22.5 |
0.098 |
11 |
0 |
0 |
0.338 |
| 3 |
5 |
|
[NAP]A:273 |
45 |
1 |
882 |
f |
A |
x,y,z |
1_555 |
85 |
33 |
12720 |
569.5 |
-0.8 |
0.750 |
17 |
0 |
0 |
0.186 |
6 |
|
[NAP]D:270 |
44 |
1 |
887 |
f |
D |
x,y,z |
1_555 |
90 |
34 |
12271 |
568.6 |
-0.6 |
0.744 |
16 |
0 |
0 |
0.186 |
7 |
|
[NAP]C:271 |
44 |
1 |
888 |
f |
C |
x,y,z |
1_555 |
88 |
33 |
12376 |
567.0 |
-0.5 |
0.745 |
15 |
0 |
0 |
0.186 |
8 |
|
[NAP]B:270 |
44 |
1 |
884 |
f |
B |
x,y,z |
1_555 |
88 |
32 |
12179 |
551.2 |
-0.7 |
0.752 |
16 |
0 |
0 |
0.186 |
| Average: |
564.1 |
-0.7 |
0.748 |
16 |
0 |
0 |
0.186 |
| 4 |
9 |
|
D |
60 |
16 |
12271 |
◊ |
A |
x,y,z |
1_555 |
60 |
17 |
12720 |
530.1 |
-5.3 |
0.470 |
3 |
0 |
0 |
0.050 |
10 |
|
C |
58 |
16 |
12376 |
◊ |
B |
x,y,z |
1_555 |
57 |
15 |
12179 |
520.8 |
-5.4 |
0.442 |
4 |
0 |
0 |
0.050 |
| Average: |
525.5 |
-5.3 |
0.456 |
4 |
0 |
0 |
0.050 |
| 5 |
11 |
|
B |
43 |
13 |
12179 |
◊ |
C |
x-1,y,z-1 |
1_454 |
49 |
16 |
12376 |
390.8 |
-2.4 |
0.626 |
3 |
0 |
0 |
0.018 |
| 6 |
12 |
|
A |
45 |
17 |
12720 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
46 |
14 |
12179 |
386.4 |
1.1 |
0.887 |
4 |
4 |
0 |
0.000 |
| 7 |
13 |
|
D |
25 |
8 |
12271 |
◊ |
A |
x-1,y,z |
1_455 |
24 |
6 |
12720 |
236.6 |
-3.2 |
0.369 |
2 |
0 |
0 |
0.000 |
| 8 |
14 |
|
[AX4]C:272 |
16 |
1 |
422 |
f |
C |
x,y,z |
1_555 |
42 |
15 |
12376 |
199.6 |
-3.9 |
0.398 |
4 |
0 |
0 |
0.146 |
15 |
|
[AX4]A:274 |
16 |
1 |
421 |
f |
A |
x,y,z |
1_555 |
39 |
15 |
12720 |
198.5 |
-3.9 |
0.391 |
5 |
0 |
0 |
0.146 |
16 |
|
[AX4]D:271 |
16 |
1 |
421 |
f |
D |
x,y,z |
1_555 |
40 |
15 |
12271 |
198.1 |
-3.9 |
0.388 |
5 |
0 |
0 |
0.146 |
17 |
|
[AX4]B:271 |
16 |
1 |
424 |
f |
B |
x,y,z |
1_555 |
38 |
15 |
12179 |
191.2 |
-3.5 |
0.414 |
5 |
0 |
0 |
0.146 |
| Average: |
196.9 |
-3.8 |
0.398 |
5 |
0 |
0 |
0.146 |
| 9 |
18 |
|
[DTT]D:272 |
8 |
1 |
299 |
f |
D |
x,y,z |
1_555 |
22 |
9 |
12271 |
155.9 |
-3.6 |
0.389 |
1 |
0 |
0 |
0.101 |
19 |
|
[DTT]C:273 |
8 |
1 |
295 |
f |
C |
x,y,z |
1_555 |
22 |
8 |
12376 |
154.7 |
-3.6 |
0.374 |
1 |
0 |
0 |
0.101 |
| Average: |
155.3 |
-3.6 |
0.382 |
1 |
0 |
0 |
0.101 |
| 10 |
20 |
|
[DTT]A:275 |
8 |
1 |
298 |
f |
A |
x,y,z |
1_555 |
21 |
9 |
12720 |
151.7 |
-3.5 |
0.358 |
0 |
0 |
0 |
0.036 |
| 11 |
21 |
|
[DTT]B:272 |
8 |
1 |
296 |
f |
B |
x,y,z |
1_555 |
18 |
8 |
12179 |
143.1 |
-3.4 |
0.372 |
1 |
0 |
0 |
0.040 |
| 12 |
22 |
|
D |
20 |
7 |
12271 |
◊ |
C |
-x,y-1/2,-z+1 |
2_546 |
17 |
7 |
12376 |
141.3 |
-0.4 |
0.637 |
0 |
0 |
0 |
0.000 |
| 13 |
23 |
|
[D1D]C:274 |
8 |
1 |
270 |
f |
C |
x,y,z |
1_555 |
30 |
12 |
12376 |
132.2 |
-2.1 |
0.357 |
0 |
0 |
0 |
0.026 |
24 |
|
[D1D]B:273 |
8 |
1 |
271 |
f |
B |
x,y,z |
1_555 |
32 |
14 |
12179 |
112.3 |
-1.4 |
0.468 |
0 |
0 |
0 |
0.026 |
| Average: |
122.2 |
-1.7 |
0.412 |
0 |
0 |
0 |
0.026 |
| 14 |
25 |
|
[D1D]A:276 |
8 |
1 |
271 |
f |
A |
x,y,z |
1_555 |
26 |
12 |
12720 |
128.3 |
-2.0 |
0.363 |
0 |
0 |
0 |
0.025 |
26 |
|
[D1D]D:273 |
8 |
1 |
269 |
f |
D |
x,y,z |
1_555 |
27 |
12 |
12271 |
128.1 |
-2.0 |
0.350 |
0 |
0 |
0 |
0.025 |
| Average: |
128.2 |
-2.0 |
0.356 |
0 |
0 |
0 |
0.025 |
| 15 |
27 |
|
[GOL]A:277 |
6 |
1 |
221 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
12720 |
112.6 |
0.2 |
0.654 |
4 |
0 |
0 |
0.016 |
| 16 |
28 |
|
[AX4]C:272 |
11 |
1 |
422 |
f |
[NAP]C:271 |
x,y,z |
1_555 |
17 |
1 |
888 |
106.2 |
-1.6 |
0.491 |
4 |
0 |
0 |
0.085 |
29 |
|
[AX4]D:271 |
11 |
1 |
421 |
f |
[NAP]D:270 |
x,y,z |
1_555 |
16 |
1 |
887 |
105.4 |
-1.7 |
0.478 |
4 |
0 |
0 |
0.085 |
30 |
|
[AX4]A:274 |
11 |
1 |
421 |
f |
[NAP]A:273 |
x,y,z |
1_555 |
15 |
1 |
882 |
103.7 |
-1.7 |
0.467 |
4 |
0 |
0 |
0.085 |
31 |
|
[AX4]B:271 |
11 |
1 |
424 |
f |
[NAP]B:270 |
x,y,z |
1_555 |
16 |
1 |
884 |
100.4 |
-1.7 |
0.473 |
4 |
0 |
0 |
0.085 |
| Average: |
103.9 |
-1.7 |
0.477 |
4 |
0 |
0 |
0.085 |
| 17 |
32 |
|
[GOL]B:275 |
5 |
1 |
218 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
12179 |
96.0 |
-0.7 |
0.521 |
2 |
0 |
0 |
0.016 |
| 18 |
33 |
|
[ACT]C:269 |
4 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
10 |
6 |
12271 |
84.5 |
-1.0 |
0.638 |
1 |
0 |
0 |
0.029 |
34 |
|
[ACT]B:269 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
11 |
6 |
12720 |
83.5 |
-0.9 |
0.657 |
0 |
0 |
0 |
0.029 |
35 |
|
[ACT]D:269 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
11 |
6 |
12376 |
83.2 |
-1.0 |
0.647 |
0 |
0 |
0 |
0.029 |
36 |
|
[ACT]A:270 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
10 |
6 |
12179 |
76.1 |
-0.8 |
0.654 |
1 |
0 |
0 |
0.029 |
| Average: |
81.8 |
-0.9 |
0.649 |
1 |
0 |
0 |
0.029 |
| 19 |
37 |
|
B |
9 |
3 |
12179 |
◊ |
D |
x,y,z-1 |
1_554 |
8 |
3 |
12271 |
81.8 |
0.3 |
0.749 |
3 |
0 |
0 |
0.000 |
| 20 |
38 |
|
[ACT]C:270 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
14 |
7 |
12376 |
79.6 |
-1.1 |
0.550 |
1 |
0 |
0 |
0.020 |
| 21 |
39 |
|
[GOL]B:274 |
6 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
26 |
10 |
12179 |
79.3 |
-0.7 |
0.547 |
4 |
0 |
0 |
0.025 |
| 22 |
40 |
|
[GOL]B:275 |
6 |
1 |
218 |
◊ |
C |
x-1,y,z-1 |
1_454 |
12 |
6 |
12376 |
79.0 |
0.2 |
0.638 |
3 |
0 |
0 |
0.006 |
| 23 |
41 |
|
[ACT]A:269 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
12720 |
75.7 |
-0.6 |
0.672 |
1 |
0 |
0 |
0.011 |
| 24 |
42 |
|
[ACT]A:271 |
3 |
1 |
185 |
f |
B |
-x,y-1/2,-z |
2_545 |
10 |
5 |
12179 |
74.8 |
-1.1 |
0.462 |
0 |
0 |
0 |
0.011 |
| 25 |
43 |
|
[ACT]A:269 |
4 |
1 |
182 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
12 |
7 |
12179 |
73.2 |
-0.4 |
0.712 |
1 |
0 |
0 |
0.000 |
| 26 |
44 |
|
[GOL]A:277 |
5 |
1 |
221 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
14 |
6 |
12179 |
72.5 |
0.3 |
0.656 |
0 |
0 |
0 |
0.000 |
| 27 |
45 |
|
B |
8 |
5 |
12179 |
◊ |
[ACT]C:270 |
x-1,y,z-1 |
1_454 |
4 |
1 |
184 |
70.9 |
-0.7 |
0.571 |
1 |
0 |
0 |
0.006 |
| 28 |
46 |
|
[D1D]A:276 |
6 |
1 |
271 |
f |
[AX4]A:274 |
x,y,z |
1_555 |
8 |
1 |
421 |
70.0 |
-1.5 |
0.420 |
1 |
0 |
0 |
0.040 |
47 |
|
[D1D]D:273 |
7 |
1 |
269 |
f |
[AX4]D:271 |
x,y,z |
1_555 |
8 |
1 |
421 |
69.2 |
-1.2 |
0.406 |
1 |
0 |
0 |
0.040 |
48 |
|
[D1D]C:274 |
7 |
1 |
270 |
f |
[AX4]C:272 |
x,y,z |
1_555 |
8 |
1 |
422 |
69.1 |
-1.2 |
0.436 |
1 |
0 |
0 |
0.040 |
49 |
|
[D1D]B:273 |
6 |
1 |
271 |
cf |
[AX4]B:271 |
x,y,z |
1_555 |
8 |
1 |
424 |
61.1 |
-1.0 |
0.487 |
1 |
0 |
0 |
0.040 |
| Average: |
67.3 |
-1.2 |
0.437 |
1 |
0 |
0 |
0.040 |
| 29 |
50 |
|
[ACT]A:271 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
12720 |
62.8 |
1.5 |
0.755 |
2 |
0 |
0 |
0.000 |
| 30 |
51 |
|
A |
10 |
2 |
12720 |
x |
A |
-x,y-1/2,-z |
2_545 |
3 |
1 |
12720 |
52.1 |
-0.8 |
0.392 |
0 |
0 |
0 |
0.000 |
| 31 |
52 |
|
[NA]A:272 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
12720 |
48.3 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.063 |
| 32 |
53 |
|
[ACT]B:269 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
4 |
2 |
12179 |
44.4 |
0.2 |
0.736 |
0 |
0 |
0 |
0.002 |
54 |
|
[ACT]C:269 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
3 |
2 |
12376 |
42.9 |
0.4 |
0.806 |
1 |
0 |
0 |
0.002 |
55 |
|
[ACT]D:269 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
4 |
2 |
12271 |
41.6 |
0.3 |
0.785 |
1 |
0 |
0 |
0.002 |
56 |
|
[ACT]A:270 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
3 |
2 |
12720 |
39.6 |
0.3 |
0.805 |
1 |
0 |
0 |
0.002 |
| Average: |
42.1 |
0.3 |
0.783 |
1 |
0 |
0 |
0.002 |
| 33 |
57 |
|
[D1D]B:273 |
4 |
1 |
271 |
f |
[GOL]B:274 |
x,y,z |
1_555 |
5 |
1 |
216 |
43.7 |
0.4 |
0.535 |
0 |
0 |
0 |
0.000 |
| 34 |
58 |
|
[D1D]C:274 |
5 |
1 |
270 |
f |
[DTT]C:273 |
x,y,z |
1_555 |
5 |
1 |
295 |
42.7 |
-0.1 |
0.528 |
0 |
0 |
0 |
0.004 |
59 |
|
[D1D]D:273 |
5 |
1 |
269 |
f |
[DTT]D:272 |
x,y,z |
1_555 |
5 |
1 |
299 |
42.6 |
-0.2 |
0.526 |
0 |
0 |
0 |
0.004 |
| Average: |
42.7 |
-0.1 |
0.527 |
0 |
0 |
0 |
0.004 |
| 35 |
60 |
|
[D1D]A:276 |
6 |
1 |
271 |
f |
[DTT]A:275 |
x,y,z |
1_555 |
4 |
1 |
298 |
42.4 |
0.1 |
0.562 |
0 |
0 |
0 |
0.000 |
| 36 |
61 |
|
[DTT]A:275 |
4 |
1 |
298 |
f |
[AX4]A:274 |
x,y,z |
1_555 |
3 |
1 |
421 |
38.9 |
-0.0 |
0.475 |
0 |
0 |
0 |
0.001 |
62 |
|
[DTT]C:273 |
4 |
1 |
295 |
f |
[AX4]C:272 |
x,y,z |
1_555 |
3 |
1 |
422 |
33.4 |
-0.1 |
0.502 |
0 |
0 |
0 |
0.001 |
| Average: |
36.1 |
-0.1 |
0.489 |
0 |
0 |
0 |
0.001 |
| 37 |
63 |
|
[GOL]B:274 |
6 |
1 |
216 |
f |
[AX4]B:271 |
x,y,z |
1_555 |
7 |
1 |
424 |
36.5 |
-0.1 |
0.575 |
1 |
0 |
0 |
0.006 |
| 38 |
64 |
|
[D1D]B:273 |
5 |
1 |
271 |
f |
[DTT]B:272 |
x,y,z |
1_555 |
5 |
1 |
296 |
34.5 |
-0.5 |
0.529 |
0 |
0 |
0 |
0.005 |
| 39 |
65 |
|
[DTT]D:272 |
5 |
1 |
299 |
f |
[AX4]D:271 |
x,y,z |
1_555 |
3 |
1 |
421 |
33.8 |
-0.1 |
0.531 |
0 |
0 |
0 |
0.002 |
| 40 |
66 |
|
[DTT]B:272 |
6 |
1 |
296 |
f |
[AX4]B:271 |
x,y,z |
1_555 |
3 |
1 |
424 |
30.7 |
-0.5 |
0.553 |
0 |
0 |
0 |
0.005 |
| 41 |
67 |
|
[D1D]C:274 |
3 |
1 |
270 |
f |
[NAP]C:271 |
x,y,z |
1_555 |
5 |
1 |
888 |
30.1 |
0.2 |
0.488 |
0 |
0 |
0 |
0.000 |
68 |
|
[D1D]D:273 |
4 |
1 |
269 |
f |
[NAP]D:270 |
x,y,z |
1_555 |
5 |
1 |
887 |
29.6 |
0.1 |
0.517 |
0 |
0 |
0 |
0.000 |
69 |
|
[D1D]A:276 |
3 |
1 |
271 |
f |
[NAP]A:273 |
x,y,z |
1_555 |
5 |
1 |
882 |
28.5 |
0.1 |
0.492 |
0 |
0 |
0 |
0.000 |
| Average: |
29.4 |
0.1 |
0.499 |
0 |
0 |
0 |
0.000 |
| 42 |
70 |
|
[D1D]B:273 |
4 |
1 |
271 |
f |
[NAP]B:270 |
x,y,z |
1_555 |
6 |
1 |
884 |
29.8 |
0.1 |
0.546 |
0 |
0 |
0 |
0.000 |
| 43 |
71 |
|
[NA]A:272 |
1 |
1 |
125 |
f |
[ACT]A:270 |
x,y,z |
1_555 |
3 |
1 |
183 |
29.3 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.029 |
| 44 |
72 |
|
[DTT]D:272 |
2 |
1 |
299 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
12720 |
27.8 |
-0.7 |
0.613 |
1 |
0 |
0 |
0.008 |
73 |
|
[DTT]C:273 |
2 |
1 |
295 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
12179 |
27.6 |
-0.7 |
0.619 |
1 |
0 |
0 |
0.008 |
| Average: |
27.7 |
-0.7 |
0.616 |
1 |
0 |
0 |
0.008 |
| 45 |
74 |
|
[DTT]B:272 |
2 |
1 |
296 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
12376 |
27.8 |
-0.6 |
0.611 |
1 |
0 |
0 |
0.004 |
| 46 |
75 |
|
[DTT]A:275 |
2 |
1 |
298 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
12271 |
27.1 |
-0.7 |
0.611 |
1 |
0 |
0 |
0.004 |
| 47 |
76 |
|
[GOL]B:274 |
3 |
1 |
216 |
f |
[NAP]B:270 |
x,y,z |
1_555 |
5 |
1 |
884 |
22.9 |
-0.3 |
0.499 |
0 |
0 |
0 |
0.003 |
| 48 |
77 |
|
[GOL]B:274 |
5 |
1 |
216 |
f |
[DTT]B:272 |
x,y,z |
1_555 |
2 |
1 |
296 |
20.9 |
-0.6 |
0.462 |
0 |
0 |
0 |
0.007 |
| 49 |
78 |
|
[NA]A:272 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
12179 |
15.6 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.015 |
| 50 |
79 |
|
[NA]A:272 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
12271 |
14.4 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.005 |
| 51 |
80 |
|
[ACT]C:269 |
1 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
12179 |
11.7 |
0.1 |
0.549 |
0 |
0 |
0 |
0.000 |
| 52 |
81 |
|
[ACT]B:269 |
1 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
4 |
1 |
12376 |
11.7 |
0.1 |
0.542 |
0 |
0 |
0 |
0.000 |
82 |
|
[ACT]A:270 |
1 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
4 |
1 |
12271 |
11.6 |
0.1 |
0.546 |
0 |
0 |
0 |
0.000 |
83 |
|
[ACT]D:269 |
1 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
12720 |
10.7 |
0.1 |
0.544 |
0 |
0 |
0 |
0.000 |
| Average: |
11.3 |
0.1 |
0.544 |
0 |
0 |
0 |
0.000 |
| 53 |
84 |
|
B |
3 |
1 |
12179 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
1 |
1 |
12720 |
8.2 |
0.1 |
0.716 |
0 |
0 |
0 |
0.000 |
| 54 |
85 |
|
A |
3 |
2 |
12720 |
◊ |
C |
x,y,z-1 |
1_554 |
1 |
1 |
12376 |
5.1 |
-0.0 |
0.502 |
0 |
0 |
0 |
0.000 |
| 55 |
86 |
|
[GOL]B:275 |
2 |
1 |
218 |
◊ |
[ACT]C:270 |
x-1,y,z-1 |
1_454 |
1 |
1 |
184 |
2.1 |
0.0 |
0.540 |
0 |
0 |
0 |
0.000 |
| 56 |
87 |
|
D |
1 |
1 |
12271 |
◊ |
C |
x-1,y,z |
1_455 |
1 |
1 |
12376 |
1.1 |
-0.0 |
0.615 |
0 |
0 |
0 |
0.000 |
88 |
|
B |
1 |
1 |
12179 |
◊ |
A |
x-1,y,z |
1_455 |
1 |
1 |
12720 |
0.7 |
0.0 |
0.697 |
0 |
0 |
0 |
0.000 |
| Average: |
0.9 |
0.0 |
0.656 |
0 |
0 |
0 |
0.000 |
| 57 |
89 |
|
[GOL]B:274 |
1 |
1 |
216 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
12376 |
0.2 |
-0.0 |
0.554 |
0 |
0 |
0 |
0.000 |
|