## |
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 |
145 |
45 |
12045 |
◊ |
B |
x,y,z |
1_555 |
130 |
31 |
12629 |
1333.9 |
-18.3 |
0.086 |
13 |
0 |
0 |
0.359 |
2 |
|
B |
148 |
46 |
12629 |
◊ |
A |
x,y,z |
1_555 |
136 |
32 |
12290 |
1331.0 |
-17.8 |
0.096 |
15 |
0 |
0 |
0.359 |
3 |
|
C |
134 |
31 |
12045 |
◊ |
A |
x,y,z |
1_555 |
142 |
45 |
12290 |
1313.6 |
-17.0 |
0.115 |
15 |
0 |
0 |
0.359 |
Average: |
1326.2 |
-17.7 |
0.099 |
14 |
0 |
0 |
0.359 |
2 |
4 |
|
A |
49 |
15 |
12290 |
x |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
52 |
13 |
12290 |
501.8 |
-5.4 |
0.250 |
4 |
2 |
0 |
0.000 |
3 |
5 |
|
B |
43 |
12 |
12629 |
◊ |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
55 |
18 |
12290 |
472.3 |
-1.2 |
0.560 |
6 |
5 |
0 |
0.000 |
4 |
6 |
|
[VIR]A:316 |
35 |
1 |
692 |
◊ |
C |
x,y,z |
1_555 |
49 |
17 |
12045 |
418.5 |
-0.1 |
0.298 |
2 |
0 |
0 |
0.005 |
5 |
7 |
|
B |
54 |
19 |
12629 |
◊ |
B |
x,-y,-z-1 |
4_554 |
54 |
19 |
12629 |
402.2 |
1.0 |
0.768 |
2 |
0 |
0 |
0.000 |
6 |
8 |
|
C |
30 |
12 |
12045 |
◊ |
C |
x,-y,-z |
4_555 |
30 |
12 |
12045 |
318.1 |
-0.4 |
0.661 |
2 |
0 |
0 |
0.000 |
7 |
9 |
|
B |
28 |
12 |
12629 |
◊ |
A |
-x+1,y,-z-1/2 |
3_654 |
29 |
14 |
12290 |
300.7 |
-0.1 |
0.660 |
5 |
0 |
0 |
0.000 |
10 |
|
C |
26 |
12 |
12045 |
◊ |
C |
-x+1,y,-z-1/2 |
3_654 |
26 |
12 |
12045 |
276.2 |
0.8 |
0.751 |
6 |
0 |
0 |
0.000 |
Average: |
288.4 |
0.3 |
0.706 |
6 |
0 |
0 |
0.000 |
8 |
11 |
|
[PGE]B:314 |
10 |
1 |
332 |
◊ |
B |
x,y,z |
1_555 |
22 |
12 |
12629 |
150.8 |
4.2 |
0.347 |
1 |
0 |
0 |
0.000 |
9 |
12 |
|
[PGE]B:313 |
9 |
1 |
324 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
12629 |
139.4 |
2.1 |
0.134 |
1 |
0 |
0 |
0.000 |
10 |
13 |
|
[VIR]A:316 |
12 |
1 |
692 |
f |
A |
x,y,z |
1_555 |
17 |
10 |
12290 |
120.7 |
-1.7 |
0.321 |
2 |
0 |
0 |
0.013 |
11 |
14 |
|
[EDO]A:309 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
21 |
12 |
12290 |
118.1 |
2.2 |
0.409 |
1 |
0 |
0 |
0.000 |
12 |
15 |
|
[PGE]B:313 |
8 |
1 |
324 |
◊ |
C |
x,y,z |
1_555 |
16 |
9 |
12045 |
115.6 |
4.1 |
0.328 |
0 |
0 |
0 |
0.000 |
13 |
16 |
|
[PEG]A:314 |
7 |
1 |
257 |
f |
A |
x,y,z |
1_555 |
19 |
11 |
12290 |
114.7 |
2.0 |
0.310 |
2 |
0 |
0 |
0.000 |
14 |
17 |
|
[PGE]B:314 |
9 |
1 |
332 |
◊ |
A |
x,y,z |
1_555 |
15 |
6 |
12290 |
112.5 |
2.3 |
0.213 |
1 |
0 |
0 |
0.000 |
15 |
18 |
|
[SO4]A:301 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
22 |
10 |
12290 |
111.4 |
-17.3 |
0.684 |
0 |
0 |
0 |
0.086 |
16 |
19 |
|
[EDO]B:310 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
18 |
9 |
12629 |
110.9 |
3.7 |
0.494 |
1 |
0 |
0 |
0.000 |
17 |
20 |
|
[PEG]A:315 |
6 |
1 |
259 |
◊ |
A |
x,y,z |
1_555 |
11 |
7 |
12290 |
108.2 |
1.4 |
0.197 |
0 |
0 |
0 |
0.000 |
18 |
21 |
|
[PEG]B:312 |
6 |
1 |
258 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
12629 |
103.4 |
2.3 |
0.228 |
0 |
0 |
0 |
0.000 |
19 |
22 |
|
[SO4]B:302 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
12629 |
93.3 |
-13.1 |
0.875 |
4 |
0 |
0 |
0.074 |
20 |
23 |
|
[EDO]A:312 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
15 |
7 |
12290 |
92.0 |
2.2 |
0.400 |
0 |
0 |
0 |
0.000 |
21 |
24 |
|
[SO4]C:301 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
12045 |
91.2 |
-13.0 |
0.863 |
4 |
0 |
0 |
0.074 |
22 |
25 |
|
[SO4]C:302 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
12045 |
86.7 |
-10.4 |
0.926 |
4 |
0 |
0 |
0.061 |
23 |
26 |
|
[PEG]A:314 |
7 |
1 |
257 |
◊ |
C |
x,y,z |
1_555 |
14 |
6 |
12045 |
84.0 |
1.1 |
0.218 |
1 |
0 |
0 |
0.000 |
24 |
27 |
|
[EDO]C:305 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
12 |
6 |
12045 |
83.8 |
0.9 |
0.184 |
0 |
0 |
0 |
0.000 |
25 |
28 |
|
[EDO]C:307 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
13 |
7 |
12045 |
82.4 |
2.4 |
0.297 |
1 |
0 |
0 |
0.000 |
26 |
29 |
|
[EDO]B:308 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
13 |
7 |
12629 |
78.1 |
1.4 |
0.213 |
1 |
0 |
0 |
0.000 |
27 |
30 |
|
[PEG]A:315 |
4 |
1 |
259 |
f |
C |
x,y,z |
1_555 |
11 |
7 |
12045 |
77.9 |
0.6 |
0.276 |
1 |
0 |
0 |
0.000 |
28 |
31 |
|
[EDO]C:309 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
12045 |
77.9 |
1.7 |
0.775 |
3 |
0 |
0 |
0.000 |
29 |
32 |
|
[EDO]A:311 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
12290 |
77.6 |
2.0 |
0.265 |
1 |
0 |
0 |
0.000 |
30 |
33 |
|
[EDO]B:311 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
13 |
5 |
12629 |
76.5 |
2.0 |
0.262 |
1 |
0 |
0 |
0.000 |
31 |
34 |
|
[SO4]B:301 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
12629 |
75.7 |
-10.0 |
0.868 |
3 |
0 |
0 |
0.056 |
32 |
35 |
|
[SO4]A:303 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
12290 |
75.0 |
-9.6 |
0.873 |
3 |
0 |
0 |
0.054 |
33 |
36 |
|
[PEG]A:313 |
4 |
1 |
257 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
12290 |
74.6 |
1.2 |
0.329 |
1 |
0 |
0 |
0.000 |
34 |
37 |
|
[EDO]C:310 |
4 |
1 |
184 |
◊ |
C |
x,-y,-z |
4_555 |
11 |
6 |
12045 |
74.1 |
2.3 |
0.304 |
3 |
0 |
0 |
0.000 |
35 |
38 |
|
[EDO]C:310 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
12045 |
74.1 |
2.3 |
0.304 |
3 |
0 |
0 |
0.000 |
36 |
39 |
|
[EDO]B:307 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
12629 |
71.2 |
2.5 |
0.907 |
1 |
0 |
0 |
0.000 |
37 |
40 |
|
[EDO]B:309 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
12629 |
66.7 |
1.7 |
0.257 |
0 |
0 |
0 |
0.000 |
38 |
41 |
|
[EDO]A:310 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
12290 |
66.6 |
2.4 |
0.922 |
2 |
0 |
0 |
0.000 |
39 |
42 |
|
[EDO]C:308 |
3 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
9 |
5 |
12045 |
65.6 |
3.2 |
0.641 |
0 |
0 |
0 |
0.000 |
40 |
43 |
|
[CL]B:304 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
12629 |
62.7 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.042 |
41 |
44 |
|
B |
10 |
2 |
12629 |
◊ |
[PEG]A:313 |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
6 |
1 |
257 |
62.5 |
1.2 |
0.230 |
1 |
0 |
0 |
0.000 |
42 |
45 |
|
[EDO]C:306 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
13 |
4 |
12045 |
60.7 |
1.5 |
0.273 |
0 |
0 |
0 |
0.000 |
43 |
46 |
|
[EDO]C:306 |
4 |
1 |
185 |
f |
C |
-x+1,y,-z-1/2 |
3_654 |
13 |
4 |
12045 |
60.5 |
1.2 |
0.789 |
2 |
0 |
0 |
0.000 |
44 |
47 |
|
[PEG]B:312 |
5 |
1 |
258 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
12290 |
59.3 |
-0.4 |
0.114 |
0 |
0 |
0 |
0.002 |
45 |
48 |
|
[EDO]C:306 |
4 |
1 |
185 |
◊ |
[EDO]C:306 |
-x+1,y,-z-1/2 |
3_654 |
4 |
1 |
185 |
58.2 |
2.5 |
1.000 |
0 |
0 |
0 |
0.000 |
46 |
49 |
|
[CL]A:305 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
12290 |
54.7 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.035 |
47 |
50 |
|
[CL]B:306 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
12629 |
54.2 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.053 |
51 |
|
[CL]C:303 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
12045 |
48.0 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.053 |
Average: |
51.1 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.053 |
48 |
52 |
|
[EDO]C:307 |
2 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
12290 |
51.7 |
0.7 |
0.447 |
1 |
0 |
0 |
0.000 |
49 |
53 |
|
[CL]A:308 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
12290 |
49.8 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.032 |
50 |
54 |
|
[CL]A:307 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
12290 |
49.2 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.034 |
51 |
55 |
|
[CL]B:305 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
12629 |
47.1 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.031 |
52 |
56 |
|
[SO4]B:303 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
12629 |
45.2 |
-5.0 |
0.925 |
1 |
0 |
0 |
0.027 |
53 |
57 |
|
[EDO]C:308 |
3 |
1 |
183 |
f |
C |
x,-y,-z |
4_555 |
6 |
2 |
12045 |
43.4 |
0.7 |
0.854 |
1 |
0 |
0 |
0.000 |
54 |
58 |
|
[SO4]A:302 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
12045 |
42.5 |
-4.4 |
0.961 |
1 |
0 |
0 |
0.024 |
55 |
59 |
|
[SO4]A:302 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
4 |
3 |
12290 |
42.2 |
-4.8 |
0.712 |
2 |
0 |
0 |
0.029 |
56 |
60 |
|
[CL]A:306 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
12290 |
41.6 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.038 |
61 |
|
[CL]C:304 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
4 |
2 |
12045 |
34.3 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.038 |
Average: |
38.0 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.038 |
57 |
62 |
|
[NA]A:304 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
7 |
4 |
12629 |
40.5 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.059 |
63 |
|
[NA]A:304 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
12290 |
39.8 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.059 |
64 |
|
[NA]A:304 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
7 |
4 |
12045 |
39.0 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.059 |
Average: |
39.7 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.059 |
58 |
65 |
|
[SO4]B:303 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
12045 |
39.5 |
-4.7 |
0.678 |
1 |
0 |
0 |
0.026 |
59 |
66 |
|
[EDO]C:305 |
2 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
12629 |
38.2 |
0.8 |
0.444 |
0 |
0 |
0 |
0.000 |
60 |
67 |
|
[PEG]B:312 |
6 |
1 |
258 |
f |
[EDO]B:308 |
x,y,z |
1_555 |
4 |
1 |
185 |
36.8 |
1.7 |
0.283 |
0 |
0 |
0 |
0.000 |
61 |
68 |
|
[EDO]A:311 |
3 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
12629 |
34.0 |
1.6 |
0.928 |
0 |
0 |
0 |
0.000 |
62 |
69 |
|
[EDO]A:309 |
3 |
1 |
186 |
f |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
2 |
1 |
12290 |
33.0 |
0.2 |
0.330 |
0 |
0 |
0 |
0.000 |
63 |
70 |
|
[EDO]B:308 |
3 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
12290 |
31.9 |
0.2 |
0.559 |
0 |
0 |
0 |
0.000 |
64 |
71 |
|
[EDO]A:311 |
2 |
1 |
183 |
f |
[CL]B:306 |
x,y,z |
1_555 |
1 |
1 |
125 |
28.9 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.011 |
65 |
72 |
|
[EDO]C:307 |
3 |
1 |
184 |
f |
[SO4]A:302 |
x,y,z |
1_555 |
4 |
1 |
185 |
28.2 |
-2.7 |
0.999 |
1 |
0 |
0 |
0.016 |
66 |
73 |
|
[PGE]B:314 |
3 |
1 |
332 |
◊ |
[EDO]B:308 |
x,y,z |
1_555 |
3 |
1 |
185 |
23.3 |
1.1 |
0.338 |
0 |
0 |
0 |
0.000 |
67 |
74 |
|
[PEG]A:315 |
6 |
1 |
259 |
◊ |
[PEG]A:314 |
x,y,z |
1_555 |
2 |
1 |
257 |
20.7 |
1.0 |
0.125 |
0 |
0 |
0 |
0.000 |
68 |
75 |
|
[VIR]A:316 |
3 |
1 |
692 |
f |
[PEG]A:314 |
x,y,z |
1_555 |
2 |
1 |
257 |
16.2 |
-0.1 |
0.211 |
0 |
0 |
0 |
0.000 |
69 |
76 |
|
[EDO]B:310 |
2 |
1 |
184 |
f |
[SO4]B:302 |
x,y,z |
1_555 |
2 |
1 |
185 |
14.5 |
-1.5 |
0.980 |
0 |
0 |
0 |
0.008 |
70 |
77 |
|
[PGE]B:314 |
1 |
1 |
332 |
f |
[EDO]A:309 |
x,y,z |
1_555 |
2 |
1 |
186 |
13.5 |
0.6 |
0.632 |
0 |
0 |
0 |
0.000 |
71 |
78 |
|
[SO4]A:302 |
1 |
1 |
185 |
◊ |
C |
x,-y,-z |
4_555 |
4 |
2 |
12045 |
13.1 |
-1.6 |
0.736 |
0 |
0 |
0 |
0.000 |
72 |
79 |
|
C |
2 |
1 |
12045 |
◊ |
A |
x,-y,-z |
4_555 |
1 |
1 |
12290 |
11.9 |
0.6 |
0.857 |
0 |
0 |
0 |
0.000 |
73 |
80 |
|
[CL]A:306 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
12629 |
7.6 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.002 |
74 |
81 |
|
[EDO]B:311 |
2 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
1 |
1 |
12045 |
7.2 |
0.2 |
0.896 |
0 |
0 |
0 |
0.000 |
75 |
82 |
|
B |
1 |
1 |
12629 |
◊ |
[SO4]A:301 |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
2 |
1 |
185 |
7.1 |
-0.7 |
0.894 |
0 |
0 |
0 |
0.000 |
76 |
83 |
|
[EDO]A:310 |
2 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
2 |
2 |
12045 |
3.7 |
0.2 |
0.863 |
0 |
0 |
0 |
0.000 |
77 |
84 |
|
[EDO]A:310 |
1 |
1 |
184 |
f |
[CL]C:303 |
x,y,z |
1_555 |
1 |
1 |
125 |
0.3 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
|