| ## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
| NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
|
L |
185 |
53 |
11603 |
◊ |
H |
x,y,z |
1_555 |
187 |
54 |
11753 |
1680.4 |
-25.3 |
0.045 |
11 |
1 |
0 |
0.983 |
2 |
|
C |
46 |
13 |
8113 |
◊ |
H |
x,y,z |
1_555 |
47 |
12 |
11753 |
451.2 |
-4.3 |
0.349 |
8 |
3 |
0 |
0.000 |
3 |
|
H |
40 |
13 |
11753 |
x |
H |
-x+1,y-1/2,-z |
2_645 |
42 |
14 |
11753 |
373.7 |
-4.1 |
0.423 |
7 |
0 |
0 |
0.000 |
4 |
|
C |
31 |
9 |
8113 |
◊ |
H |
x-1,y,z |
1_455 |
40 |
13 |
11753 |
334.7 |
-0.1 |
0.700 |
3 |
0 |
0 |
0.000 |
5 |
|
L |
30 |
10 |
11603 |
x |
L |
-x+1,y-1/2,-z+1 |
2_646 |
33 |
12 |
11603 |
306.5 |
-0.6 |
0.367 |
6 |
0 |
0 |
0.000 |
6 |
|
C |
29 |
11 |
8113 |
◊ |
L |
x,y,z |
1_555 |
30 |
7 |
11603 |
265.8 |
1.0 |
0.573 |
4 |
4 |
0 |
0.000 |
7 |
|
C |
24 |
8 |
8113 |
x |
C |
-x,y-1/2,-z |
2_545 |
31 |
10 |
8113 |
245.9 |
0.6 |
0.670 |
6 |
0 |
0 |
0.000 |
8 |
|
C |
21 |
4 |
8113 |
◊ |
L |
-x,y-1/2,-z |
2_545 |
20 |
5 |
11603 |
134.7 |
-1.8 |
0.331 |
0 |
0 |
0 |
0.000 |
9 |
|
[EDO]H:305 |
4 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
19 |
10 |
11753 |
117.5 |
3.9 |
0.526 |
2 |
0 |
0 |
0.000 |
10 |
|
C |
15 |
6 |
8113 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
12 |
8 |
11753 |
110.7 |
1.3 |
0.816 |
1 |
0 |
0 |
0.000 |
11 |
|
[EDO]H:301 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
21 |
7 |
11753 |
110.2 |
3.5 |
0.537 |
4 |
0 |
0 |
0.000 |
12 |
|
[EDO]C:201 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
21 |
8 |
8113 |
110.2 |
2.6 |
0.378 |
1 |
0 |
0 |
0.000 |
13 |
|
[EDO]H:302 |
4 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
17 |
5 |
11753 |
96.2 |
2.4 |
0.485 |
3 |
0 |
0 |
0.000 |
14 |
|
[EDO]C:202 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
17 |
6 |
8113 |
93.6 |
2.6 |
0.285 |
3 |
0 |
0 |
0.000 |
15 |
|
[PO4]C:208 |
5 |
1 |
189 |
f |
C |
x,y,z |
1_555 |
15 |
5 |
8113 |
93.3 |
-6.3 |
0.595 |
3 |
0 |
0 |
0.111 |
16 |
|
[EDO]H:303 |
4 |
1 |
187 |
◊ |
H |
x,y,z |
1_555 |
12 |
5 |
11753 |
90.0 |
2.1 |
0.872 |
2 |
0 |
0 |
0.000 |
17 |
|
[EDO]L:302 |
4 |
1 |
184 |
f |
L |
x,y,z |
1_555 |
11 |
5 |
11603 |
84.0 |
2.2 |
0.282 |
4 |
0 |
0 |
0.000 |
18 |
|
[IOD]C:207 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
8113 |
83.1 |
0.2 |
0.759 |
0 |
0 |
0 |
0.000 |
19 |
|
[IOD]H:307 |
1 |
1 |
144 |
◊ |
H |
x,y,z |
1_555 |
12 |
8 |
11753 |
75.0 |
-0.2 |
0.742 |
0 |
0 |
0 |
0.000 |
20 |
|
[IOD]C:206 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
8113 |
73.8 |
0.2 |
0.780 |
0 |
0 |
0 |
0.000 |
21 |
|
[IOD]C:204 |
1 |
1 |
144 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
8113 |
69.5 |
-0.3 |
0.601 |
0 |
0 |
0 |
0.000 |
22 |
|
[IOD]C:203 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
15 |
4 |
8113 |
68.4 |
-0.6 |
0.600 |
0 |
0 |
0 |
0.008 |
23 |
|
[IOD]L:304 |
1 |
1 |
144 |
◊ |
L |
x,y,z |
1_555 |
11 |
5 |
11603 |
67.2 |
-0.2 |
0.672 |
0 |
0 |
0 |
0.008 |
24 |
|
[EDO]L:301 |
4 |
1 |
184 |
◊ |
L |
x,y,z |
1_555 |
10 |
5 |
11603 |
65.3 |
2.1 |
0.292 |
2 |
0 |
0 |
0.000 |
25 |
|
[IOD]L:305 |
1 |
1 |
144 |
f |
L |
x,y,z |
1_555 |
9 |
3 |
11603 |
63.1 |
0.3 |
0.807 |
0 |
0 |
0 |
0.000 |
26 |
|
[IOD]H:309 |
1 |
1 |
144 |
f |
L |
x,y,z |
1_555 |
9 |
3 |
11603 |
60.8 |
-0.3 |
0.649 |
0 |
0 |
0 |
0.133 |
27 |
|
C |
10 |
4 |
8113 |
f |
[EDO]H:304 |
-x,y-1/2,-z |
2_545 |
4 |
1 |
185 |
59.9 |
1.4 |
0.716 |
1 |
0 |
0 |
0.000 |
28 |
|
[EDO]H:304 |
4 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
11753 |
58.4 |
1.5 |
0.691 |
1 |
0 |
0 |
0.000 |
29 |
|
[IOD]H:309 |
1 |
1 |
144 |
◊ |
H |
x,y,z |
1_555 |
11 |
3 |
11753 |
58.2 |
-0.2 |
0.751 |
0 |
0 |
0 |
0.007 |
30 |
|
[IOD]C:205 |
1 |
1 |
144 |
◊ |
C |
x,y,z |
1_555 |
9 |
3 |
8113 |
57.7 |
-0.0 |
0.726 |
0 |
0 |
0 |
0.000 |
31 |
|
[IOD]H:308 |
1 |
1 |
144 |
◊ |
H |
x,y,z |
1_555 |
9 |
3 |
11753 |
56.9 |
-0.3 |
0.709 |
0 |
0 |
0 |
0.000 |
32 |
|
[IOD]L:303 |
1 |
1 |
144 |
f |
L |
x,y,z |
1_555 |
8 |
3 |
11603 |
55.7 |
-0.1 |
0.691 |
0 |
0 |
0 |
0.068 |
33 |
|
[IOD]H:306 |
1 |
1 |
144 |
◊ |
H |
x,y,z |
1_555 |
11 |
5 |
11753 |
54.5 |
-0.0 |
0.793 |
0 |
0 |
0 |
0.000 |
34 |
|
L |
8 |
3 |
11603 |
◊ |
H |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
2 |
11753 |
53.4 |
-1.0 |
0.390 |
0 |
0 |
0 |
0.000 |
35 |
|
[IOD]C:205 |
1 |
1 |
144 |
f |
H |
x-1,y,z |
1_455 |
7 |
2 |
11753 |
51.9 |
-0.3 |
0.664 |
0 |
0 |
0 |
0.027 |
36 |
|
H |
5 |
2 |
11753 |
◊ |
[EDO]H:303 |
-x+1,y-1/2,-z |
2_645 |
3 |
1 |
187 |
49.8 |
0.7 |
0.539 |
0 |
0 |
0 |
0.000 |
37 |
|
H |
7 |
2 |
11753 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
5 |
3 |
8113 |
49.7 |
-0.5 |
0.465 |
0 |
0 |
0 |
0.000 |
38 |
|
H |
7 |
2 |
11753 |
f |
[IOD]H:307 |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
144 |
47.4 |
-0.6 |
0.565 |
0 |
0 |
0 |
0.049 |
39 |
|
[IOD]L:303 |
1 |
1 |
144 |
◊ |
H |
x,y,z |
1_555 |
9 |
4 |
11753 |
46.9 |
-0.0 |
0.797 |
0 |
0 |
0 |
0.000 |
40 |
|
[IOD]H:306 |
1 |
1 |
144 |
f |
L |
x,y,z |
1_555 |
7 |
2 |
11603 |
43.9 |
-0.4 |
0.501 |
0 |
0 |
0 |
0.208 |
41 |
|
[EDO]L:301 |
4 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
5 |
3 |
11753 |
42.5 |
0.8 |
0.463 |
0 |
0 |
0 |
0.000 |
42 |
|
[EDO]L:302 |
3 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
6 |
2 |
11753 |
40.2 |
0.5 |
0.616 |
0 |
0 |
0 |
0.000 |
43 |
|
[EDO]C:202 |
2 |
1 |
183 |
◊ |
L |
-x,y-1/2,-z |
2_545 |
5 |
2 |
11603 |
35.7 |
0.9 |
0.417 |
0 |
0 |
0 |
0.000 |
44 |
|
[IOD]C:204 |
1 |
1 |
144 |
f |
C |
-x,y-1/2,-z |
2_545 |
4 |
1 |
8113 |
34.6 |
-0.3 |
0.541 |
0 |
0 |
0 |
0.005 |
45 |
|
C |
6 |
2 |
8113 |
f |
[IOD]H:308 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
144 |
34.0 |
-0.3 |
0.598 |
0 |
0 |
0 |
0.005 |
46 |
|
[EDO]L:301 |
3 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
3 |
2 |
8113 |
31.1 |
-0.0 |
0.387 |
0 |
0 |
0 |
0.000 |
47 |
|
C |
5 |
3 |
8113 |
◊ |
[IOD]C:206 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
144 |
28.1 |
-0.3 |
0.579 |
0 |
0 |
0 |
0.000 |
48 |
|
[EDO]H:302 |
2 |
1 |
184 |
◊ |
H |
-x+1,y-1/2,-z |
2_645 |
4 |
2 |
11753 |
28.1 |
0.5 |
0.804 |
0 |
0 |
0 |
0.000 |
49 |
|
[IOD]L:304 |
1 |
1 |
144 |
f |
H |
x,y,z |
1_555 |
2 |
1 |
11753 |
24.4 |
-0.2 |
0.515 |
0 |
0 |
0 |
0.021 |
50 |
|
[PO4]C:208 |
3 |
1 |
189 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
3 |
1 |
11753 |
24.0 |
-0.8 |
0.912 |
0 |
0 |
0 |
0.000 |
51 |
|
[IOD]H:308 |
1 |
1 |
144 |
◊ |
L |
x,y,z |
1_555 |
2 |
1 |
11603 |
21.7 |
-0.2 |
0.425 |
0 |
0 |
0 |
0.000 |
52 |
|
[IOD]H:306 |
1 |
1 |
144 |
◊ |
[EDO]L:301 |
x,y,z |
1_555 |
3 |
1 |
184 |
20.1 |
0.8 |
1.000 |
0 |
0 |
0 |
0.000 |
53 |
|
[EDO]C:201 |
1 |
1 |
184 |
f |
H |
x-1,y,z |
1_455 |
3 |
1 |
11753 |
19.0 |
0.4 |
0.883 |
1 |
0 |
0 |
0.004 |
54 |
|
[EDO]C:202 |
1 |
1 |
183 |
◊ |
[IOD]H:308 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
144 |
15.4 |
0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
55 |
|
[EDO]H:303 |
3 |
1 |
187 |
f |
[EDO]H:301 |
x,y,z |
1_555 |
1 |
1 |
185 |
15.3 |
0.5 |
1.000 |
0 |
0 |
0 |
0.000 |
56 |
|
C |
2 |
1 |
8113 |
f |
[EDO]H:301 |
-x,y-1/2,-z |
2_545 |
3 |
1 |
185 |
8.4 |
0.0 |
0.628 |
0 |
0 |
0 |
0.000 |
57 |
|
C |
3 |
1 |
8113 |
◊ |
[IOD]H:306 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
144 |
7.1 |
0.0 |
0.773 |
0 |
0 |
0 |
0.000 |
58 |
|
[IOD]C:203 |
1 |
1 |
144 |
◊ |
[IOD]C:206 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
144 |
3.5 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
59 |
|
[EDO]C:202 |
2 |
1 |
183 |
f |
H |
-x,y-1/2,-z |
2_545 |
1 |
1 |
11753 |
1.9 |
0.0 |
0.688 |
0 |
0 |
0 |
0.000 |
60 |
|
[EDO]H:302 |
1 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
1 |
1 |
8113 |
1.8 |
0.1 |
0.835 |
0 |
0 |
0 |
0.000 |
61 |
|
[EDO]H:305 |
1 |
1 |
184 |
f |
[EDO]H:303 |
x,y,z |
1_555 |
1 |
1 |
187 |
0.1 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
|