## |
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 |
|
B |
215 |
55 |
11230 |
◊ |
A |
x,y,z |
1_555 |
219 |
56 |
10577 |
1902.9 |
-20.6 |
0.161 |
15 |
0 |
0 |
0.513 |
2 |
|
D |
216 |
56 |
10983 |
◊ |
C |
x,y,z |
1_555 |
216 |
54 |
11133 |
1895.5 |
-20.9 |
0.148 |
15 |
0 |
0 |
0.513 |
3 |
|
F |
214 |
55 |
10790 |
◊ |
E |
x,y,z |
1_555 |
209 |
52 |
11202 |
1887.0 |
-21.0 |
0.142 |
14 |
0 |
0 |
0.513 |
Average: |
1895.1 |
-20.9 |
0.150 |
15 |
0 |
0 |
0.513 |
2 |
4 |
|
C |
108 |
33 |
11133 |
◊ |
B |
x,y,z |
1_555 |
108 |
33 |
11230 |
1039.2 |
-20.5 |
0.010 |
4 |
2 |
0 |
0.458 |
5 |
|
F |
105 |
33 |
10790 |
◊ |
A |
x,y,z |
1_555 |
105 |
33 |
10577 |
1034.7 |
-20.7 |
0.006 |
4 |
2 |
0 |
0.458 |
6 |
|
E |
108 |
33 |
11202 |
◊ |
D |
x,y,z |
1_555 |
107 |
33 |
10983 |
1033.0 |
-20.3 |
0.010 |
4 |
2 |
0 |
0.458 |
Average: |
1035.6 |
-20.5 |
0.009 |
4 |
2 |
0 |
0.458 |
3 |
7 |
|
A |
49 |
15 |
10577 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
39 |
11 |
10983 |
408.9 |
-2.3 |
0.544 |
9 |
0 |
0 |
0.000 |
8 |
|
C |
39 |
11 |
11133 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
52 |
15 |
10790 |
399.6 |
-0.4 |
0.669 |
9 |
0 |
0 |
0.000 |
Average: |
404.2 |
-1.3 |
0.607 |
9 |
0 |
0 |
0.000 |
4 |
9 |
|
[THM]B:301 |
17 |
1 |
386 |
f |
B |
x,y,z |
1_555 |
36 |
15 |
11230 |
245.8 |
-0.5 |
0.328 |
4 |
0 |
0 |
0.089 |
10 |
|
[THM]D:301 |
17 |
1 |
388 |
f |
D |
x,y,z |
1_555 |
39 |
16 |
10983 |
243.4 |
-0.3 |
0.350 |
4 |
0 |
0 |
0.089 |
11 |
|
[THM]E:301 |
17 |
1 |
384 |
f |
E |
x,y,z |
1_555 |
32 |
15 |
11202 |
237.0 |
-1.1 |
0.257 |
3 |
0 |
0 |
0.089 |
12 |
|
[THM]A:301 |
17 |
1 |
385 |
f |
A |
x,y,z |
1_555 |
37 |
17 |
10577 |
228.5 |
2.1 |
0.546 |
5 |
0 |
0 |
0.089 |
13 |
|
[THM]F:301 |
17 |
1 |
385 |
f |
F |
x,y,z |
1_555 |
36 |
17 |
10790 |
228.0 |
-0.3 |
0.360 |
4 |
0 |
0 |
0.089 |
14 |
|
[THM]C:301 |
17 |
1 |
385 |
f |
C |
x,y,z |
1_555 |
38 |
16 |
11133 |
220.5 |
-0.3 |
0.350 |
4 |
0 |
0 |
0.089 |
Average: |
233.9 |
-0.1 |
0.365 |
4 |
0 |
0 |
0.089 |
5 |
15 |
|
E |
24 |
8 |
11202 |
◊ |
B |
x-1,y,z-1 |
1_454 |
25 |
7 |
11230 |
199.9 |
-0.2 |
0.623 |
2 |
0 |
0 |
0.000 |
16 |
|
D |
20 |
7 |
10983 |
◊ |
A |
x-1,y,z |
1_455 |
21 |
5 |
10577 |
172.1 |
0.1 |
0.647 |
2 |
0 |
0 |
0.000 |
17 |
|
F |
19 |
7 |
10790 |
◊ |
C |
x,y,z-1 |
1_554 |
21 |
5 |
11133 |
169.7 |
-0.1 |
0.635 |
2 |
0 |
0 |
0.000 |
Average: |
180.6 |
-0.1 |
0.635 |
2 |
0 |
0 |
0.000 |
6 |
18 |
|
D |
17 |
4 |
10983 |
◊ |
B |
x,y,z |
1_555 |
19 |
7 |
11230 |
198.7 |
2.4 |
0.800 |
5 |
4 |
0 |
0.014 |
19 |
|
F |
16 |
4 |
10790 |
◊ |
D |
x,y,z |
1_555 |
17 |
6 |
10983 |
197.0 |
2.6 |
0.799 |
6 |
4 |
0 |
0.014 |
20 |
|
E |
20 |
6 |
11202 |
◊ |
C |
x,y,z |
1_555 |
18 |
4 |
11133 |
196.1 |
1.9 |
0.819 |
4 |
4 |
0 |
0.014 |
21 |
|
E |
17 |
4 |
11202 |
◊ |
A |
x,y,z |
1_555 |
21 |
7 |
10577 |
195.5 |
2.4 |
0.782 |
5 |
4 |
0 |
0.014 |
22 |
|
C |
17 |
6 |
11133 |
◊ |
A |
x,y,z |
1_555 |
17 |
4 |
10577 |
194.4 |
2.4 |
0.793 |
5 |
4 |
0 |
0.014 |
23 |
|
F |
21 |
6 |
10790 |
◊ |
B |
x,y,z |
1_555 |
17 |
4 |
11230 |
190.3 |
1.7 |
0.774 |
5 |
4 |
0 |
0.014 |
Average: |
195.3 |
2.2 |
0.795 |
5 |
4 |
0 |
0.014 |
7 |
24 |
|
[EDO]C:302 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
17 |
5 |
11133 |
85.6 |
2.4 |
0.498 |
0 |
0 |
0 |
0.000 |
8 |
25 |
|
[THM]A:301 |
9 |
1 |
385 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
11230 |
85.5 |
1.8 |
0.644 |
1 |
0 |
0 |
0.000 |
26 |
|
[THM]F:301 |
9 |
1 |
385 |
◊ |
E |
x,y,z |
1_555 |
11 |
4 |
11202 |
83.0 |
1.8 |
0.645 |
1 |
0 |
0 |
0.000 |
27 |
|
[THM]D:301 |
6 |
1 |
388 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
11133 |
74.5 |
2.8 |
0.773 |
1 |
0 |
0 |
0.000 |
28 |
|
[THM]E:301 |
6 |
1 |
384 |
◊ |
F |
x,y,z |
1_555 |
9 |
3 |
10790 |
74.0 |
2.5 |
0.738 |
1 |
0 |
0 |
0.000 |
29 |
|
[THM]B:301 |
6 |
1 |
386 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
10577 |
72.8 |
2.5 |
0.749 |
1 |
0 |
0 |
0.000 |
30 |
|
[THM]C:301 |
6 |
1 |
385 |
◊ |
D |
x,y,z |
1_555 |
9 |
3 |
10983 |
64.3 |
2.3 |
0.762 |
1 |
0 |
0 |
0.000 |
Average: |
75.7 |
2.3 |
0.719 |
1 |
0 |
0 |
0.000 |
9 |
31 |
|
[EDO]C:302 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
10983 |
80.9 |
1.9 |
0.273 |
1 |
0 |
0 |
0.000 |
10 |
32 |
|
C |
11 |
3 |
11133 |
◊ |
A |
x-1,y,z |
1_455 |
9 |
2 |
10577 |
80.6 |
-0.4 |
0.475 |
1 |
0 |
0 |
0.000 |
33 |
|
E |
12 |
4 |
11202 |
◊ |
C |
x,y,z-1 |
1_554 |
10 |
2 |
11133 |
77.1 |
-0.4 |
0.497 |
0 |
0 |
0 |
0.000 |
34 |
|
E |
9 |
2 |
11202 |
◊ |
A |
x-1,y,z-1 |
1_454 |
12 |
4 |
10577 |
75.4 |
-0.4 |
0.490 |
0 |
0 |
0 |
0.000 |
Average: |
77.7 |
-0.4 |
0.487 |
0 |
0 |
0 |
0.000 |
11 |
35 |
|
[CL]E:303 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
14 |
9 |
11202 |
75.0 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.457 |
36 |
|
[CL]F:303 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
14 |
8 |
10790 |
74.9 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.457 |
37 |
|
[CL]A:303 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
10577 |
73.5 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.457 |
38 |
|
[CL]B:302 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
11 |
7 |
11230 |
67.9 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.457 |
39 |
|
[CL]D:302 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
11 |
6 |
10983 |
67.7 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.457 |
40 |
|
[CL]C:305 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
11133 |
67.4 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.457 |
Average: |
71.1 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.457 |
12 |
41 |
|
[EDO]C:304 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
15 |
8 |
11133 |
72.1 |
1.0 |
0.626 |
0 |
0 |
0 |
0.000 |
13 |
42 |
|
[CL]A:302 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
10577 |
70.6 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.286 |
43 |
|
[CL]F:302 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
8 |
6 |
10790 |
68.5 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.286 |
Average: |
69.6 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.286 |
14 |
44 |
|
[CL]F:304 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
8 |
5 |
10790 |
63.9 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.133 |
15 |
45 |
|
E |
12 |
5 |
11202 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
9 |
4 |
11230 |
63.3 |
-1.0 |
0.463 |
0 |
0 |
0 |
0.000 |
16 |
46 |
|
[EDO]E:302 |
4 |
1 |
185 |
f |
F |
x,y,z |
1_555 |
7 |
3 |
10790 |
61.5 |
1.0 |
0.527 |
0 |
0 |
0 |
0.000 |
17 |
47 |
|
[EDO]C:303 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
10983 |
60.5 |
1.0 |
0.549 |
0 |
0 |
0 |
0.000 |
18 |
48 |
|
[EDO]C:303 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
8 |
2 |
11133 |
53.7 |
1.6 |
0.862 |
0 |
0 |
0 |
0.000 |
19 |
49 |
|
[EDO]E:302 |
4 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
7 |
1 |
11202 |
53.4 |
1.7 |
0.911 |
1 |
0 |
0 |
0.000 |
20 |
50 |
|
[EDO]C:304 |
3 |
1 |
184 |
f |
[THM]C:301 |
x,y,z |
1_555 |
5 |
1 |
385 |
47.1 |
0.8 |
0.482 |
1 |
0 |
0 |
0.000 |
21 |
51 |
|
[EDO]C:304 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
11 |
2 |
10983 |
46.9 |
1.3 |
0.846 |
1 |
0 |
0 |
0.000 |
22 |
52 |
|
[NA]E:304 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
9 |
4 |
11202 |
45.1 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.184 |
53 |
|
[NA]B:303 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
10577 |
44.9 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.184 |
54 |
|
[NA]C:306 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
11133 |
44.8 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.184 |
55 |
|
[NA]E:304 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
10 |
4 |
10790 |
44.8 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.184 |
56 |
|
[NA]B:303 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
11230 |
44.3 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.184 |
57 |
|
[NA]C:306 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
10 |
4 |
10983 |
44.0 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.184 |
Average: |
44.6 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.184 |
23 |
58 |
|
A |
5 |
2 |
10577 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
3 |
2 |
11133 |
45.0 |
0.2 |
0.716 |
0 |
0 |
0 |
0.000 |
59 |
|
D |
1 |
1 |
10983 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
2 |
1 |
10790 |
7.2 |
-0.0 |
0.608 |
0 |
0 |
0 |
0.000 |
Average: |
26.1 |
0.1 |
0.662 |
0 |
0 |
0 |
0.000 |
24 |
60 |
|
[MG]A:304 |
1 |
1 |
98 |
f |
D |
-x,y-1/2,-z |
2_545 |
5 |
3 |
10983 |
30.4 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.116 |
61 |
|
C |
4 |
3 |
11133 |
f |
[MG]F:305 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
98 |
28.3 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.116 |
Average: |
29.3 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.116 |
25 |
62 |
|
C |
4 |
2 |
11133 |
◊ |
[CL]F:304 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
125 |
29.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
26 |
63 |
|
[MG]A:304 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
5 |
4 |
10577 |
24.5 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.000 |
64 |
|
[MG]F:305 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
6 |
4 |
10790 |
23.8 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
24.2 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.000 |
27 |
65 |
|
C |
3 |
2 |
11133 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
5 |
2 |
10983 |
22.6 |
-0.1 |
0.535 |
0 |
0 |
0 |
0.000 |
28 |
66 |
|
D |
5 |
2 |
10983 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
5 |
3 |
11230 |
22.2 |
0.2 |
0.691 |
0 |
0 |
0 |
0.000 |
67 |
|
E |
5 |
4 |
11202 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
5 |
2 |
11133 |
17.3 |
-0.0 |
0.648 |
0 |
0 |
0 |
0.000 |
Average: |
19.8 |
0.1 |
0.670 |
0 |
0 |
0 |
0.000 |
29 |
68 |
|
[CL]E:303 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
10790 |
21.5 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.049 |
69 |
|
[CL]A:303 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
11230 |
20.8 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.049 |
70 |
|
[CL]F:303 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
11202 |
19.8 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.049 |
71 |
|
[CL]C:305 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
10983 |
19.1 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.049 |
72 |
|
[CL]D:302 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
11133 |
17.3 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.049 |
73 |
|
[CL]B:302 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
10577 |
16.9 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.049 |
Average: |
19.2 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.049 |
30 |
74 |
|
[EDO]C:303 |
1 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
11230 |
9.9 |
0.3 |
0.929 |
0 |
0 |
0 |
0.000 |
31 |
75 |
|
D |
1 |
1 |
10983 |
◊ |
B |
x-1,y,z-1 |
1_454 |
1 |
1 |
11230 |
1.3 |
0.1 |
0.753 |
0 |
0 |
0 |
0.000 |
32 |
76 |
|
[CL]C:305 |
1 |
1 |
125 |
f |
[THM]C:301 |
x,y,z |
1_555 |
1 |
1 |
385 |
1.0 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.002 |
77 |
|
[CL]A:303 |
1 |
1 |
125 |
f |
[THM]A:301 |
x,y,z |
1_555 |
1 |
1 |
385 |
1.0 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.002 |
78 |
|
[CL]D:302 |
1 |
1 |
125 |
f |
[THM]D:301 |
x,y,z |
1_555 |
1 |
1 |
388 |
0.8 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.002 |
Average: |
0.9 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.002 |
|