| ## |
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 |
|
D |
189 |
53 |
14759 |
◊ |
C |
x,y,z |
1_555 |
182 |
52 |
14708 |
1836.3 |
-28.2 |
0.092 |
30 |
17 |
0 |
0.592 |
2 |
|
B |
192 |
53 |
14680 |
◊ |
A |
x,y,z |
1_555 |
183 |
52 |
15005 |
1830.7 |
-28.8 |
0.090 |
30 |
18 |
0 |
0.592 |
| Average: |
1833.5 |
-28.5 |
0.091 |
30 |
18 |
0 |
0.592 |
| 2 |
3 |
|
C |
146 |
36 |
14708 |
◊ |
A |
x,y,z |
1_555 |
145 |
36 |
15005 |
1332.4 |
-20.8 |
0.138 |
16 |
0 |
0 |
0.476 |
4 |
|
D |
145 |
36 |
14759 |
◊ |
B |
x,y,z |
1_555 |
144 |
36 |
14680 |
1331.3 |
-21.7 |
0.146 |
15 |
0 |
0 |
0.476 |
| Average: |
1331.8 |
-21.2 |
0.142 |
16 |
0 |
0 |
0.476 |
| 3 |
5 |
|
[NAD]A:401 |
40 |
1 |
833 |
f |
A |
x,y,z |
1_555 |
73 |
31 |
15005 |
556.8 |
-6.5 |
0.476 |
4 |
0 |
0 |
0.285 |
6 |
|
[NAD]D:401 |
41 |
1 |
832 |
f |
D |
x,y,z |
1_555 |
75 |
32 |
14759 |
555.0 |
-6.9 |
0.488 |
4 |
0 |
0 |
0.285 |
7 |
|
[NAD]C:401 |
41 |
1 |
835 |
f |
C |
x,y,z |
1_555 |
74 |
31 |
14708 |
552.1 |
-6.6 |
0.511 |
4 |
0 |
0 |
0.285 |
8 |
|
[NAD]B:401 |
41 |
1 |
835 |
f |
B |
x,y,z |
1_555 |
72 |
30 |
14680 |
548.8 |
-6.6 |
0.532 |
4 |
0 |
0 |
0.285 |
| Average: |
553.2 |
-6.6 |
0.502 |
4 |
0 |
0 |
0.285 |
| 4 |
9 |
|
C |
49 |
14 |
14708 |
◊ |
B |
x,y,z |
1_555 |
47 |
14 |
14680 |
376.8 |
-1.9 |
0.734 |
4 |
0 |
0 |
0.033 |
10 |
|
D |
48 |
14 |
14759 |
◊ |
A |
x,y,z |
1_555 |
47 |
14 |
15005 |
371.5 |
-2.0 |
0.687 |
4 |
0 |
0 |
0.033 |
| Average: |
374.1 |
-2.0 |
0.711 |
4 |
0 |
0 |
0.033 |
| 5 |
11 |
|
A |
36 |
10 |
15005 |
◊ |
C |
-x-1/2,-y,z-1/2 |
2_454 |
31 |
8 |
14708 |
321.8 |
2.2 |
0.918 |
3 |
1 |
0 |
0.000 |
| 6 |
12 |
|
C |
25 |
9 |
14708 |
◊ |
B |
x-1,y,z |
1_455 |
17 |
7 |
14680 |
157.1 |
1.9 |
0.810 |
2 |
0 |
0 |
0.000 |
13 |
|
D |
16 |
6 |
14759 |
◊ |
A |
x-1,y,z |
1_455 |
25 |
9 |
15005 |
149.1 |
1.6 |
0.789 |
2 |
0 |
0 |
0.000 |
| Average: |
153.1 |
1.8 |
0.799 |
2 |
0 |
0 |
0.000 |
| 7 |
14 |
|
[PEG]A:407 |
7 |
1 |
255 |
f |
A |
x,y,z |
1_555 |
20 |
8 |
15005 |
146.8 |
3.2 |
0.430 |
2 |
0 |
0 |
0.000 |
| 8 |
15 |
|
[PEG]B:408 |
7 |
1 |
258 |
f |
B |
x,y,z |
1_555 |
24 |
8 |
14680 |
139.7 |
3.4 |
0.420 |
3 |
0 |
0 |
0.000 |
| 9 |
16 |
|
[PEG]C:409 |
7 |
1 |
253 |
f |
C |
x,y,z |
1_555 |
21 |
8 |
14708 |
139.2 |
4.5 |
0.547 |
3 |
0 |
0 |
0.000 |
| 10 |
17 |
|
[PEG]D:405 |
7 |
1 |
254 |
◊ |
D |
x,y,z |
1_555 |
22 |
7 |
14759 |
138.9 |
3.6 |
0.487 |
1 |
0 |
0 |
0.000 |
| 11 |
18 |
|
[EDO]B:402 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
20 |
10 |
14680 |
117.7 |
3.1 |
0.525 |
4 |
0 |
0 |
0.000 |
| 12 |
19 |
|
[EDO]A:402 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
19 |
9 |
15005 |
107.5 |
2.6 |
0.487 |
2 |
0 |
0 |
0.000 |
| 13 |
20 |
|
[PO4]C:406 |
5 |
1 |
190 |
f |
C |
x,y,z |
1_555 |
21 |
13 |
14708 |
106.3 |
-7.2 |
0.692 |
4 |
0 |
0 |
0.128 |
| 14 |
21 |
|
[PO4]A:404 |
5 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
21 |
12 |
15005 |
105.4 |
-7.1 |
0.669 |
3 |
0 |
0 |
0.120 |
| 15 |
22 |
|
[EDO]D:402 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
18 |
8 |
14759 |
104.9 |
2.9 |
0.520 |
3 |
0 |
0 |
0.000 |
| 16 |
23 |
|
[PO4]D:404 |
5 |
1 |
190 |
f |
D |
x,y,z |
1_555 |
22 |
12 |
14759 |
104.7 |
-7.1 |
0.692 |
3 |
0 |
0 |
0.142 |
| 17 |
24 |
|
[PO4]B:407 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
20 |
12 |
14680 |
104.0 |
-6.9 |
0.706 |
5 |
0 |
0 |
0.154 |
| 18 |
25 |
|
[EDO]C:405 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
15 |
7 |
14708 |
99.0 |
2.4 |
0.473 |
1 |
0 |
0 |
0.000 |
| 19 |
26 |
|
[EDO]B:403 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
11 |
7 |
14680 |
97.4 |
3.2 |
0.550 |
4 |
0 |
0 |
0.000 |
| 20 |
27 |
|
[EDO]B:406 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
17 |
5 |
14680 |
91.6 |
2.8 |
0.323 |
3 |
0 |
0 |
0.000 |
| 21 |
28 |
|
C |
13 |
4 |
14708 |
◊ |
D |
-x,y-1/2,-z-1/2 |
3_544 |
10 |
5 |
14759 |
88.4 |
0.7 |
0.794 |
1 |
1 |
0 |
0.000 |
| 22 |
29 |
|
A |
8 |
5 |
15005 |
◊ |
B |
-x-1/2,-y,z-1/2 |
2_454 |
14 |
5 |
14680 |
82.5 |
-0.5 |
0.542 |
1 |
0 |
0 |
0.000 |
| 23 |
30 |
|
[EDO]C:408 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
15 |
6 |
14708 |
81.4 |
1.9 |
0.280 |
1 |
0 |
0 |
0.000 |
| 24 |
31 |
|
C |
8 |
3 |
14708 |
◊ |
A |
-x,y-1/2,-z-1/2 |
3_544 |
11 |
5 |
15005 |
80.2 |
-0.6 |
0.378 |
0 |
0 |
0 |
0.000 |
| 25 |
32 |
|
[EDO]B:405 |
3 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
14680 |
73.6 |
1.9 |
0.289 |
1 |
0 |
0 |
0.000 |
| 26 |
33 |
|
[EDO]C:402 |
3 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
9 |
3 |
14708 |
73.2 |
1.9 |
0.492 |
2 |
0 |
0 |
0.000 |
| 27 |
34 |
|
[EDO]C:403 |
4 |
1 |
182 |
◊ |
C |
x,y,z |
1_555 |
17 |
5 |
14708 |
72.5 |
1.3 |
0.778 |
1 |
0 |
0 |
0.000 |
| 28 |
35 |
|
[EDO]D:403 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
14759 |
71.1 |
1.7 |
0.854 |
4 |
0 |
0 |
0.002 |
| 29 |
36 |
|
[EDO]B:404 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
14680 |
69.8 |
1.6 |
0.898 |
5 |
0 |
0 |
0.010 |
| 30 |
37 |
|
C |
13 |
7 |
14708 |
◊ |
[EDO]B:404 |
x-1,y,z |
1_455 |
4 |
1 |
184 |
65.9 |
2.5 |
0.315 |
0 |
0 |
0 |
0.000 |
| 31 |
38 |
|
[EDO]D:403 |
4 |
1 |
184 |
◊ |
A |
x-1,y,z |
1_455 |
13 |
6 |
15005 |
65.9 |
2.1 |
0.309 |
0 |
0 |
0 |
0.000 |
| 32 |
39 |
|
[EDO]C:404 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
14708 |
64.1 |
2.4 |
0.336 |
2 |
0 |
0 |
0.000 |
| 33 |
40 |
|
[EDO]A:406 |
3 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
15005 |
59.3 |
1.5 |
0.269 |
0 |
0 |
0 |
0.000 |
| 34 |
41 |
|
[EDO]A:406 |
3 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
14759 |
58.6 |
1.4 |
0.271 |
1 |
0 |
0 |
0.000 |
| 35 |
42 |
|
[CL]A:408 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
2 |
15005 |
56.6 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.090 |
| 36 |
43 |
|
[EDO]A:403 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
15005 |
55.1 |
2.0 |
0.335 |
2 |
0 |
0 |
0.000 |
| 37 |
44 |
|
[PO4]C:407 |
4 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
14708 |
55.1 |
-2.8 |
0.870 |
2 |
0 |
0 |
0.052 |
| 38 |
45 |
|
A |
10 |
4 |
15005 |
◊ |
D |
-x,y-1/2,-z-1/2 |
3_544 |
6 |
6 |
14759 |
54.6 |
0.8 |
0.831 |
0 |
0 |
0 |
0.000 |
| 39 |
46 |
|
[PO4]A:405 |
4 |
1 |
189 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
15005 |
54.3 |
-2.7 |
0.868 |
3 |
0 |
0 |
0.057 |
| 40 |
47 |
|
[EDO]C:402 |
3 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
4 |
3 |
15005 |
49.4 |
0.7 |
0.370 |
0 |
0 |
0 |
0.000 |
| 41 |
48 |
|
[NAD]C:401 |
7 |
1 |
835 |
◊ |
A |
x,y,z |
1_555 |
5 |
4 |
15005 |
49.2 |
-2.9 |
0.236 |
0 |
0 |
0 |
0.088 |
49 |
|
[NAD]A:401 |
7 |
1 |
833 |
◊ |
C |
x,y,z |
1_555 |
4 |
3 |
14708 |
47.1 |
-2.8 |
0.229 |
0 |
0 |
0 |
0.088 |
50 |
|
[NAD]D:401 |
6 |
1 |
832 |
◊ |
B |
x,y,z |
1_555 |
5 |
4 |
14680 |
43.7 |
-2.6 |
0.266 |
0 |
0 |
0 |
0.088 |
51 |
|
[NAD]B:401 |
5 |
1 |
835 |
◊ |
D |
x,y,z |
1_555 |
5 |
4 |
14759 |
43.6 |
-2.6 |
0.238 |
0 |
0 |
0 |
0.088 |
| Average: |
45.9 |
-2.7 |
0.243 |
0 |
0 |
0 |
0.088 |
| 42 |
52 |
|
[EDO]B:406 |
2 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
7 |
2 |
15005 |
45.9 |
1.0 |
0.494 |
1 |
0 |
0 |
0.000 |
| 43 |
53 |
|
[PO4]C:407 |
5 |
1 |
188 |
◊ |
A |
x-1,y,z |
1_455 |
10 |
4 |
15005 |
41.8 |
-1.9 |
0.950 |
2 |
0 |
0 |
0.000 |
| 44 |
54 |
|
C |
10 |
4 |
14708 |
◊ |
[PO4]A:405 |
x-1,y,z |
1_455 |
5 |
1 |
189 |
41.1 |
-2.0 |
0.953 |
2 |
0 |
0 |
0.000 |
| 45 |
55 |
|
[PO4]A:405 |
4 |
1 |
189 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
14680 |
40.6 |
-1.8 |
0.926 |
1 |
0 |
0 |
0.030 |
| 46 |
56 |
|
[PO4]C:407 |
4 |
1 |
188 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
14759 |
39.4 |
-1.7 |
0.928 |
1 |
0 |
0 |
0.028 |
| 47 |
57 |
|
C |
6 |
3 |
14708 |
◊ |
[EDO]A:403 |
x-1,y,z |
1_455 |
4 |
1 |
183 |
37.6 |
1.1 |
0.953 |
2 |
0 |
0 |
0.000 |
| 48 |
58 |
|
[EDO]C:404 |
3 |
1 |
185 |
◊ |
[EDO]A:403 |
x-1,y,z |
1_455 |
4 |
1 |
183 |
34.1 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
| 49 |
59 |
|
[EDO]A:403 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
14680 |
33.9 |
1.1 |
0.954 |
1 |
0 |
0 |
0.000 |
| 50 |
60 |
|
[CL]A:408 |
1 |
1 |
125 |
◊ |
C |
-x-1/2,-y,z-1/2 |
2_454 |
7 |
2 |
14708 |
30.4 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 51 |
61 |
|
C |
4 |
2 |
14708 |
◊ |
A |
x-1,y,z |
1_455 |
4 |
2 |
15005 |
29.2 |
2.2 |
0.994 |
0 |
0 |
0 |
0.000 |
| 52 |
62 |
|
[EDO]C:404 |
2 |
1 |
185 |
◊ |
A |
x-1,y,z |
1_455 |
5 |
3 |
15005 |
28.4 |
1.2 |
0.675 |
1 |
0 |
0 |
0.000 |
| 53 |
63 |
|
[EDO]C:404 |
2 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
14759 |
27.0 |
0.8 |
0.929 |
1 |
0 |
0 |
0.000 |
| 54 |
64 |
|
D |
1 |
1 |
14759 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
14680 |
24.0 |
-0.8 |
0.132 |
0 |
0 |
0 |
0.000 |
| 55 |
65 |
|
[PO4]C:407 |
3 |
1 |
188 |
◊ |
[PO4]A:405 |
x-1,y,z |
1_455 |
4 |
1 |
189 |
23.9 |
-2.2 |
0.982 |
0 |
0 |
0 |
0.000 |
| 56 |
66 |
|
C |
4 |
2 |
14708 |
◊ |
D |
-x-1,y-1/2,-z-1/2 |
3_444 |
3 |
1 |
14759 |
19.7 |
0.4 |
0.801 |
0 |
0 |
0 |
0.000 |
| 57 |
67 |
|
[EDO]C:403 |
2 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
14759 |
18.7 |
0.3 |
0.330 |
0 |
0 |
0 |
0.000 |
| 58 |
68 |
|
C |
2 |
1 |
14708 |
◊ |
B |
-x-1/2,-y,z-1/2 |
2_454 |
1 |
1 |
14680 |
14.4 |
0.1 |
0.385 |
0 |
0 |
0 |
0.000 |
| 59 |
69 |
|
C |
1 |
1 |
14708 |
f |
[PEG]D:405 |
-x-1,y-1/2,-z-1/2 |
3_444 |
1 |
1 |
254 |
14.1 |
-0.6 |
0.154 |
0 |
0 |
0 |
0.008 |
| 60 |
70 |
|
[PO4]A:405 |
3 |
1 |
189 |
f |
[EDO]A:403 |
x,y,z |
1_555 |
2 |
1 |
183 |
8.7 |
-0.3 |
0.996 |
0 |
0 |
0 |
0.004 |
| 61 |
71 |
|
[EDO]C:408 |
1 |
1 |
186 |
f |
[EDO]C:405 |
x,y,z |
1_555 |
1 |
1 |
185 |
8.1 |
0.4 |
1.000 |
0 |
0 |
0 |
0.000 |
| 62 |
72 |
|
[EDO]A:406 |
1 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
14708 |
8.1 |
0.2 |
0.913 |
0 |
0 |
0 |
0.000 |
| 63 |
73 |
|
[PO4]C:407 |
3 |
1 |
188 |
f |
[EDO]C:404 |
x,y,z |
1_555 |
2 |
1 |
185 |
7.4 |
-0.2 |
0.996 |
0 |
0 |
0 |
0.004 |
| 64 |
74 |
|
[EDO]A:406 |
1 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
14680 |
5.9 |
0.1 |
0.902 |
0 |
0 |
0 |
0.000 |
| 65 |
75 |
|
B |
1 |
1 |
14680 |
◊ |
D |
-x,y-1/2,-z-1/2 |
3_544 |
1 |
1 |
14759 |
3.8 |
-0.1 |
0.367 |
0 |
0 |
0 |
0.000 |
| 66 |
76 |
|
[EDO]C:402 |
1 |
1 |
186 |
f |
[NAD]A:401 |
x,y,z |
1_555 |
1 |
1 |
833 |
3.1 |
-0.1 |
0.591 |
0 |
0 |
0 |
0.000 |
| 67 |
77 |
|
A |
1 |
1 |
15005 |
f |
[EDO]C:405 |
-x-1/2,-y,z-1/2 |
2_454 |
1 |
1 |
185 |
2.4 |
0.2 |
0.909 |
0 |
0 |
0 |
0.000 |
|