| ## |
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 |
94 |
19 |
4656 |
◊ |
C |
x,y,z |
1_555 |
89 |
22 |
4342 |
779.4 |
-6.5 |
0.320 |
15 |
5 |
0 |
0.599 |
2 |
|
C |
89 |
19 |
4342 |
◊ |
B |
x,y,z |
1_555 |
83 |
23 |
4290 |
770.5 |
-6.5 |
0.277 |
15 |
5 |
0 |
0.599 |
3 |
|
F |
86 |
19 |
4167 |
◊ |
E |
x,y,z |
1_555 |
83 |
22 |
4143 |
725.1 |
-5.6 |
0.243 |
14 |
5 |
0 |
0.599 |
4 |
|
E |
82 |
19 |
4143 |
◊ |
D |
x,y,z |
1_555 |
86 |
23 |
4656 |
722.7 |
-6.0 |
0.286 |
14 |
6 |
0 |
0.599 |
5 |
|
F |
83 |
23 |
4167 |
◊ |
A |
x,y,z |
1_555 |
88 |
19 |
4331 |
721.8 |
-6.4 |
0.208 |
16 |
5 |
0 |
0.599 |
6 |
|
B |
86 |
20 |
4290 |
◊ |
A |
x,y,z |
1_555 |
87 |
22 |
4331 |
702.7 |
-6.1 |
0.262 |
16 |
5 |
0 |
0.599 |
| Average: |
737.0 |
-6.2 |
0.266 |
15 |
5 |
0 |
0.599 |
| 2 |
7 |
|
C |
28 |
6 |
4342 |
◊ |
F |
-x,y-1/2,-z-1/2 |
3_544 |
33 |
11 |
4167 |
249.8 |
-0.2 |
0.570 |
3 |
0 |
0 |
0.000 |
| 3 |
8 |
|
B |
25 |
7 |
4290 |
◊ |
D |
-x,y-1/2,-z-1/2 |
3_544 |
26 |
8 |
4656 |
232.7 |
-0.9 |
0.498 |
4 |
3 |
0 |
0.000 |
| 4 |
9 |
|
F |
22 |
7 |
4167 |
◊ |
E |
x-1/2,-y+1/2,-z |
4_455 |
26 |
7 |
4143 |
219.8 |
3.5 |
0.872 |
4 |
2 |
0 |
0.000 |
| 5 |
10 |
|
B |
27 |
10 |
4290 |
◊ |
E |
-x,y-1/2,-z-1/2 |
3_544 |
20 |
7 |
4143 |
196.2 |
-0.7 |
0.501 |
4 |
0 |
0 |
0.000 |
| 6 |
11 |
|
D |
15 |
4 |
4656 |
◊ |
A |
-x,y-1/2,-z-1/2 |
3_544 |
22 |
7 |
4331 |
181.1 |
-1.7 |
0.304 |
1 |
2 |
0 |
0.000 |
| 7 |
12 |
|
F |
27 |
6 |
4167 |
◊ |
[PG4]E:102 |
x-1/2,-y+1/2,-z |
4_455 |
11 |
1 |
410 |
160.9 |
5.6 |
0.429 |
0 |
0 |
0 |
0.000 |
13 |
|
[PG4]F:103 |
10 |
1 |
408 |
◊ |
E |
x-1/2,-y+1/2,-z |
4_455 |
26 |
6 |
4143 |
156.0 |
5.8 |
0.489 |
0 |
0 |
0 |
0.000 |
| Average: |
158.4 |
5.7 |
0.459 |
0 |
0 |
0 |
0.000 |
| 8 |
14 |
|
[PG4]E:102 |
12 |
1 |
410 |
◊ |
E |
x,y,z |
1_555 |
17 |
7 |
4143 |
151.4 |
3.8 |
0.305 |
3 |
0 |
0 |
0.000 |
15 |
|
[PG4]F:103 |
12 |
1 |
408 |
◊ |
F |
x,y,z |
1_555 |
15 |
5 |
4167 |
150.5 |
4.2 |
0.324 |
3 |
0 |
0 |
0.000 |
| Average: |
150.9 |
4.0 |
0.314 |
3 |
0 |
0 |
0.000 |
| 9 |
16 |
|
[PGE]A:102 |
9 |
1 |
335 |
◊ |
A |
x,y,z |
1_555 |
22 |
6 |
4331 |
140.9 |
4.3 |
0.305 |
2 |
0 |
0 |
0.000 |
| 10 |
17 |
|
[PEG]B:101 |
7 |
1 |
261 |
f |
B |
x,y,z |
1_555 |
23 |
6 |
4290 |
134.7 |
3.9 |
0.421 |
3 |
0 |
0 |
0.000 |
| 11 |
18 |
|
[PGE]A:102 |
7 |
1 |
335 |
f |
D |
x-1,y,z |
1_455 |
21 |
5 |
4656 |
113.8 |
2.6 |
0.297 |
0 |
0 |
0 |
0.000 |
| 12 |
19 |
|
C |
14 |
4 |
4342 |
◊ |
E |
-x,y-1/2,-z-1/2 |
3_544 |
16 |
4 |
4143 |
112.2 |
0.5 |
0.684 |
2 |
3 |
0 |
0.000 |
| 13 |
20 |
|
[PEG]E:101 |
7 |
1 |
260 |
f |
E |
x,y,z |
1_555 |
16 |
5 |
4143 |
111.3 |
2.7 |
0.330 |
1 |
0 |
0 |
0.000 |
| 14 |
21 |
|
[PEG]F:102 |
7 |
1 |
255 |
f |
A |
x,y,z |
1_555 |
18 |
5 |
4331 |
110.5 |
2.2 |
0.285 |
0 |
0 |
0 |
0.000 |
| 15 |
22 |
|
[PEG]A:101 |
7 |
1 |
262 |
◊ |
B |
x,y,z |
1_555 |
16 |
6 |
4290 |
108.0 |
1.1 |
0.197 |
1 |
0 |
0 |
0.000 |
| 16 |
23 |
|
[PEG]A:101 |
7 |
1 |
262 |
f |
A |
x,y,z |
1_555 |
17 |
5 |
4331 |
107.6 |
2.4 |
0.312 |
1 |
0 |
0 |
0.000 |
| 17 |
24 |
|
[EDO]E:105 |
4 |
1 |
184 |
◊ |
E |
x,y,z |
1_555 |
17 |
6 |
4143 |
106.9 |
3.5 |
0.470 |
1 |
0 |
0 |
0.000 |
| 18 |
25 |
|
F |
10 |
4 |
4167 |
◊ |
D |
x-1,y,z |
1_455 |
13 |
6 |
4656 |
104.7 |
1.7 |
0.814 |
2 |
0 |
0 |
0.000 |
26 |
|
A |
8 |
4 |
4331 |
◊ |
C |
x-1,y,z |
1_455 |
4 |
3 |
4342 |
50.0 |
0.8 |
0.759 |
2 |
1 |
0 |
0.000 |
| Average: |
77.3 |
1.2 |
0.786 |
2 |
1 |
0 |
0.000 |
| 19 |
27 |
|
[PEG]D:101 |
7 |
1 |
260 |
◊ |
D |
x,y,z |
1_555 |
16 |
6 |
4656 |
102.1 |
2.0 |
0.274 |
1 |
0 |
0 |
0.000 |
| 20 |
28 |
|
[EDO]C:103 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
19 |
5 |
4342 |
100.7 |
3.3 |
0.526 |
2 |
0 |
0 |
0.000 |
| 21 |
29 |
|
[EDO]B:103 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
4290 |
99.9 |
1.8 |
0.220 |
1 |
0 |
0 |
0.000 |
| 22 |
30 |
|
A |
12 |
3 |
4331 |
◊ |
D |
x-1,y,z |
1_455 |
16 |
5 |
4656 |
99.5 |
-0.8 |
0.484 |
0 |
0 |
0 |
0.000 |
| 23 |
31 |
|
[EDO]C:102 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
12 |
5 |
4342 |
91.5 |
2.2 |
0.414 |
0 |
0 |
0 |
0.000 |
| 24 |
32 |
|
[PEG]F:101 |
4 |
1 |
261 |
◊ |
F |
x,y,z |
1_555 |
12 |
6 |
4167 |
90.4 |
3.1 |
0.537 |
1 |
0 |
0 |
0.000 |
| 25 |
33 |
|
[PEG]F:102 |
5 |
1 |
255 |
◊ |
F |
x,y,z |
1_555 |
11 |
3 |
4167 |
84.9 |
2.4 |
0.423 |
0 |
0 |
0 |
0.000 |
| 26 |
34 |
|
[PEG]D:101 |
6 |
1 |
260 |
f |
C |
x,y,z |
1_555 |
14 |
4 |
4342 |
83.9 |
2.9 |
0.419 |
0 |
0 |
0 |
0.000 |
| 27 |
35 |
|
[PEG]E:101 |
6 |
1 |
260 |
◊ |
D |
x,y,z |
1_555 |
14 |
4 |
4656 |
82.5 |
1.7 |
0.290 |
0 |
0 |
0 |
0.000 |
| 28 |
36 |
|
B |
7 |
2 |
4290 |
◊ |
C |
-x,y-1/2,-z-1/2 |
3_544 |
11 |
3 |
4342 |
81.8 |
-1.1 |
0.219 |
0 |
0 |
0 |
0.000 |
| 29 |
37 |
|
[EDO]A:103 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
8 |
4331 |
80.9 |
1.9 |
0.252 |
2 |
0 |
0 |
0.000 |
| 30 |
38 |
|
[SO4]E:106 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
14 |
3 |
4143 |
80.1 |
-10.1 |
0.762 |
1 |
0 |
0 |
0.078 |
| 31 |
39 |
|
[NA]E:104 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
11 |
5 |
4143 |
63.8 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.162 |
40 |
|
[NA]B:102 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
4290 |
61.9 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.162 |
| Average: |
62.8 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.162 |
| 32 |
41 |
|
[EDO]A:104 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
4290 |
63.4 |
1.5 |
0.770 |
1 |
0 |
0 |
0.000 |
| 33 |
42 |
|
[SO4]E:106 |
4 |
1 |
184 |
◊ |
F |
x,y,z |
1_555 |
10 |
4 |
4167 |
61.7 |
-8.7 |
0.535 |
0 |
0 |
0 |
0.064 |
| 34 |
43 |
|
[EDO]A:104 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
4331 |
61.5 |
2.4 |
0.229 |
0 |
0 |
0 |
0.000 |
| 35 |
44 |
|
E |
8 |
3 |
4143 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
6 |
3 |
4656 |
55.1 |
1.4 |
0.828 |
0 |
0 |
0 |
0.000 |
| 36 |
45 |
|
C |
7 |
3 |
4342 |
◊ |
[PEG]F:101 |
-x,y-1/2,-z-1/2 |
3_544 |
6 |
1 |
261 |
51.1 |
1.4 |
0.252 |
0 |
0 |
0 |
0.000 |
| 37 |
46 |
|
C |
3 |
1 |
4342 |
◊ |
A |
-x,y-1/2,-z-1/2 |
3_544 |
6 |
3 |
4331 |
45.9 |
0.3 |
0.705 |
1 |
0 |
0 |
0.000 |
| 38 |
47 |
|
[NA]E:103 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
9 |
2 |
4656 |
45.1 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.040 |
| 39 |
48 |
|
[EDO]A:103 |
4 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
6 |
2 |
4167 |
43.8 |
1.3 |
0.775 |
0 |
0 |
0 |
0.000 |
| 40 |
49 |
|
[NA]F:104 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
4331 |
43.3 |
-6.1 |
0.000 |
0 |
0 |
0 |
1.000 |
| 41 |
50 |
|
[CL]D:102 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
9 |
2 |
4656 |
41.9 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.039 |
| 42 |
51 |
|
[NA]E:103 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
6 |
2 |
4143 |
41.1 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.033 |
| 43 |
52 |
|
[NA]F:104 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
7 |
3 |
4167 |
40.6 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.037 |
| 44 |
53 |
|
[NA]C:101 |
1 |
1 |
125 |
f |
[PEG]D:101 |
x,y,z |
1_555 |
5 |
1 |
260 |
40.3 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.140 |
| 45 |
54 |
|
[NA]C:101 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
6 |
2 |
4342 |
40.2 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.131 |
| 46 |
55 |
|
C |
7 |
2 |
4342 |
◊ |
[EDO]A:103 |
-x,y-1/2,-z-1/2 |
3_544 |
2 |
1 |
185 |
39.3 |
1.2 |
0.871 |
0 |
0 |
0 |
0.000 |
| 47 |
56 |
|
[EDO]B:103 |
3 |
1 |
184 |
◊ |
[EDO]A:104 |
x,y,z |
1_555 |
3 |
1 |
184 |
38.8 |
1.7 |
1.000 |
1 |
0 |
0 |
0.000 |
| 48 |
57 |
|
[EDO]C:102 |
3 |
1 |
186 |
◊ |
F |
-x,y-1/2,-z-1/2 |
3_544 |
5 |
3 |
4167 |
37.4 |
0.5 |
0.558 |
0 |
0 |
0 |
0.000 |
| 49 |
58 |
|
[NA]B:102 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
4342 |
34.2 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.048 |
59 |
|
[NA]E:104 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
4167 |
33.6 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.048 |
| Average: |
33.9 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.048 |
| 50 |
60 |
|
[CL]D:102 |
1 |
1 |
125 |
f |
[NA]E:103 |
x,y,z |
1_555 |
1 |
1 |
125 |
26.8 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.040 |
| 51 |
61 |
|
[CL]D:102 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
4143 |
26.1 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.019 |
| 52 |
62 |
|
[NA]C:101 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
4656 |
24.8 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.023 |
| 53 |
63 |
|
[SO4]E:106 |
2 |
1 |
184 |
f |
[PEG]E:101 |
x,y,z |
1_555 |
1 |
1 |
260 |
23.0 |
-2.1 |
0.641 |
0 |
0 |
0 |
0.015 |
| 54 |
64 |
|
C |
2 |
1 |
4342 |
◊ |
[CL]D:102 |
-x,y-1/2,-z-1/2 |
3_544 |
1 |
1 |
125 |
22.9 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| 55 |
65 |
|
[NA]F:104 |
1 |
1 |
125 |
f |
[PEG]F:102 |
x,y,z |
1_555 |
3 |
1 |
255 |
20.0 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.232 |
| 56 |
66 |
|
[PEG]F:101 |
2 |
1 |
261 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
4331 |
19.0 |
0.7 |
0.416 |
0 |
0 |
0 |
0.000 |
| 57 |
67 |
|
F |
3 |
1 |
4167 |
f |
[EDO]E:105 |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
184 |
17.5 |
0.6 |
0.864 |
0 |
0 |
0 |
0.000 |
| 58 |
68 |
|
[EDO]B:103 |
3 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
2 |
1 |
4331 |
16.8 |
0.4 |
0.495 |
0 |
0 |
0 |
0.000 |
| 59 |
69 |
|
[PEG]E:101 |
4 |
1 |
260 |
◊ |
[PEG]D:101 |
x,y,z |
1_555 |
1 |
1 |
260 |
15.1 |
-0.2 |
0.109 |
0 |
0 |
0 |
0.001 |
| 60 |
70 |
|
[EDO]C:102 |
2 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
4290 |
14.8 |
-0.0 |
0.405 |
0 |
0 |
0 |
0.000 |
| 61 |
71 |
|
[PEG]F:102 |
2 |
1 |
255 |
f |
[PEG]A:101 |
x,y,z |
1_555 |
2 |
1 |
262 |
10.5 |
0.4 |
0.187 |
0 |
0 |
0 |
0.000 |
| 62 |
72 |
|
D |
1 |
1 |
4656 |
◊ |
F |
-x,y-1/2,-z-1/2 |
3_544 |
1 |
1 |
4167 |
10.1 |
0.3 |
0.809 |
0 |
0 |
0 |
0.000 |
| 63 |
73 |
|
[EDO]C:102 |
2 |
1 |
186 |
◊ |
E |
-x,y-1/2,-z-1/2 |
3_544 |
3 |
2 |
4143 |
9.8 |
0.5 |
0.858 |
0 |
0 |
0 |
0.000 |
| 64 |
74 |
|
C |
1 |
1 |
4342 |
◊ |
D |
-x,y-1/2,-z-1/2 |
3_544 |
3 |
2 |
4656 |
9.7 |
-0.2 |
0.387 |
0 |
0 |
0 |
0.000 |
| 65 |
75 |
|
D |
1 |
1 |
4656 |
◊ |
B |
-x,y-1/2,-z-1/2 |
3_544 |
1 |
1 |
4290 |
7.8 |
0.2 |
0.788 |
0 |
0 |
0 |
0.000 |
| 66 |
76 |
|
[PG4]F:103 |
1 |
1 |
408 |
f |
[PG4]E:102 |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
410 |
6.6 |
0.4 |
0.249 |
0 |
0 |
0 |
0.000 |
| 67 |
77 |
|
C |
1 |
1 |
4342 |
◊ |
[NA]E:103 |
-x,y-1/2,-z-1/2 |
3_544 |
1 |
1 |
125 |
2.7 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 68 |
78 |
|
[NA]B:102 |
1 |
1 |
125 |
f |
[EDO]C:102 |
x,y,z |
1_555 |
1 |
1 |
186 |
1.5 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.002 |
|