| ## |
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 |
52 |
13 |
8097 |
◊ |
A |
x,y,z-1 |
1_554 |
55 |
15 |
7950 |
475.5 |
-1.4 |
0.614 |
4 |
0 |
0 |
0.013 |
| 2 |
2 |
|
A |
32 |
10 |
7950 |
x |
A |
-x+1,y-1/2,-z+1 |
2_646 |
37 |
12 |
7950 |
331.7 |
0.9 |
0.694 |
5 |
4 |
0 |
0.000 |
| 3 |
3 |
|
B |
48 |
16 |
8097 |
◊ |
A |
x,y,z |
1_555 |
39 |
14 |
7950 |
313.6 |
-4.8 |
0.236 |
0 |
0 |
0 |
0.020 |
| 4 |
4 |
|
B |
31 |
8 |
8097 |
x |
B |
x-1,y,z |
1_455 |
30 |
9 |
8097 |
287.8 |
-0.7 |
0.654 |
4 |
3 |
0 |
0.000 |
5 |
|
A |
29 |
9 |
7950 |
x |
A |
x-1,y,z |
1_455 |
30 |
7 |
7950 |
261.3 |
-0.1 |
0.702 |
3 |
3 |
0 |
0.000 |
| Average: |
274.6 |
-0.4 |
0.678 |
4 |
3 |
0 |
0.000 |
| 5 |
6 |
|
[0D2]A:314 |
22 |
1 |
485 |
f |
A |
x,y,z |
1_555 |
50 |
17 |
7950 |
246.2 |
-0.3 |
0.264 |
5 |
0 |
0 |
0.011 |
| 6 |
7 |
|
A |
19 |
6 |
7950 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
21 |
8 |
8097 |
201.9 |
-2.7 |
0.222 |
1 |
0 |
0 |
0.000 |
| 7 |
8 |
|
A |
18 |
7 |
7950 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
16 |
5 |
8097 |
143.2 |
-0.2 |
0.639 |
1 |
0 |
0 |
0.000 |
| 8 |
9 |
|
B |
17 |
6 |
8097 |
x |
B |
-x+1,y-1/2,-z |
2_645 |
20 |
6 |
8097 |
142.6 |
-1.8 |
0.412 |
1 |
0 |
0 |
0.000 |
| 9 |
10 |
|
B |
16 |
4 |
8097 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
14 |
4 |
7950 |
137.2 |
0.9 |
0.792 |
2 |
0 |
0 |
0.000 |
| 10 |
11 |
|
[EDO]A:315 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
25 |
11 |
7950 |
117.7 |
3.1 |
0.654 |
3 |
0 |
0 |
0.000 |
| 11 |
12 |
|
[EDO]B:312 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
27 |
10 |
8097 |
115.6 |
3.1 |
0.667 |
0 |
0 |
0 |
0.000 |
| 12 |
13 |
|
[IMD]B:311 |
5 |
1 |
198 |
f |
B |
x,y,z |
1_555 |
19 |
10 |
8097 |
91.2 |
1.3 |
0.193 |
1 |
0 |
0 |
0.000 |
| 13 |
14 |
|
[0D2]A:314 |
10 |
1 |
485 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
8097 |
90.4 |
1.3 |
0.404 |
0 |
0 |
0 |
0.000 |
| 14 |
15 |
|
B |
13 |
5 |
8097 |
◊ |
A |
-x+1,y-1/2,-z |
2_645 |
9 |
5 |
7950 |
87.5 |
-1.8 |
0.265 |
0 |
0 |
0 |
0.000 |
| 15 |
16 |
|
B |
11 |
4 |
8097 |
◊ |
A |
x-1,y,z-1 |
1_454 |
8 |
3 |
7950 |
82.2 |
1.0 |
0.822 |
1 |
0 |
0 |
0.000 |
| 16 |
17 |
|
[IMD]B:309 |
5 |
1 |
199 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
8097 |
77.1 |
1.1 |
0.144 |
0 |
0 |
0 |
0.000 |
| 17 |
18 |
|
[IMD]A:307 |
5 |
1 |
197 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
7950 |
68.0 |
1.4 |
0.197 |
0 |
0 |
0 |
0.000 |
| 18 |
19 |
|
[IMD]A:312 |
5 |
1 |
196 |
◊ |
A |
x,y,z |
1_555 |
15 |
4 |
7950 |
64.9 |
1.3 |
0.203 |
0 |
0 |
0 |
0.000 |
| 19 |
20 |
|
[CL]B:302 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
8097 |
63.2 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.063 |
21 |
|
[CL]A:309 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
7950 |
59.1 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.063 |
| Average: |
61.1 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.063 |
| 20 |
22 |
|
[IMD]A:313 |
5 |
1 |
198 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
8 |
4 |
8097 |
62.8 |
1.1 |
0.134 |
0 |
0 |
0 |
0.000 |
| 21 |
23 |
|
[CL]B:310 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
8097 |
61.3 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.037 |
| 22 |
24 |
|
B |
8 |
4 |
8097 |
◊ |
[CL]A:310 |
x,y,z-1 |
1_554 |
1 |
1 |
125 |
49.7 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.021 |
| 23 |
25 |
|
[CL]A:310 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
7950 |
48.1 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.026 |
| 24 |
26 |
|
B |
10 |
3 |
8097 |
f |
[CL]A:311 |
x,y,z-1 |
1_554 |
1 |
1 |
125 |
48.1 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.027 |
| 25 |
27 |
|
[CL]A:311 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
7950 |
48.1 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.024 |
| 26 |
28 |
|
[CA]A:304 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
8 |
6 |
7950 |
45.3 |
-12.1 |
0.000 |
0 |
0 |
0 |
0.099 |
29 |
|
[CA]B:306 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
8 |
6 |
8097 |
45.2 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.099 |
| Average: |
45.2 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.099 |
| 27 |
30 |
|
[CA]A:303 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
6 |
4 |
7950 |
44.0 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.093 |
31 |
|
[CA]B:305 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
7 |
5 |
8097 |
42.2 |
-11.0 |
0.000 |
0 |
0 |
0 |
0.093 |
| Average: |
43.1 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.093 |
| 28 |
32 |
|
[IMD]B:311 |
2 |
1 |
198 |
◊ |
A |
x,y,z |
1_555 |
8 |
2 |
7950 |
43.6 |
0.9 |
0.326 |
0 |
0 |
0 |
0.000 |
| 29 |
33 |
|
[IMD]A:307 |
5 |
1 |
197 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
8097 |
43.5 |
0.6 |
0.076 |
0 |
0 |
0 |
0.000 |
| 30 |
34 |
|
[CL]A:309 |
1 |
1 |
125 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
8 |
3 |
7950 |
42.5 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.000 |
| 31 |
35 |
|
[CL]B:301 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
10 |
4 |
7950 |
40.8 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.023 |
| 32 |
36 |
|
[IMD]A:312 |
4 |
1 |
196 |
f |
B |
x,y,z |
1_555 |
8 |
2 |
8097 |
40.7 |
0.1 |
0.066 |
0 |
0 |
0 |
0.000 |
| 33 |
37 |
|
[IMD]B:309 |
5 |
1 |
199 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
5 |
3 |
8097 |
39.9 |
0.4 |
0.042 |
0 |
0 |
0 |
0.000 |
| 34 |
38 |
|
[0D2]A:314 |
11 |
1 |
485 |
f |
[IMD]A:307 |
x,y,z |
1_555 |
2 |
1 |
197 |
37.8 |
2.1 |
0.406 |
0 |
0 |
0 |
0.000 |
| 35 |
39 |
|
[CA]A:308 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
7950 |
37.1 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.030 |
| 36 |
40 |
|
[IMD]A:313 |
3 |
1 |
198 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
8097 |
36.6 |
0.0 |
0.087 |
0 |
0 |
0 |
0.000 |
| 37 |
41 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
7950 |
35.0 |
-24.2 |
0.000 |
0 |
0 |
0 |
0.196 |
42 |
|
[ZN]B:303 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
8097 |
33.1 |
-23.3 |
0.000 |
0 |
0 |
0 |
0.196 |
| Average: |
34.0 |
-23.8 |
0.000 |
0 |
0 |
0 |
0.196 |
| 38 |
43 |
|
[CL]B:310 |
1 |
1 |
125 |
◊ |
A |
-x+1,y-1/2,-z |
2_645 |
4 |
2 |
7950 |
33.3 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 39 |
44 |
|
[0D2]A:314 |
6 |
1 |
485 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.2 |
-13.2 |
0.000 |
0 |
0 |
0 |
0.054 |
| 40 |
45 |
|
[IMD]A:313 |
2 |
1 |
198 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
7950 |
26.2 |
0.7 |
0.314 |
0 |
0 |
0 |
0.000 |
| 41 |
46 |
|
[IMD]B:311 |
3 |
1 |
198 |
f |
[ZN]B:303 |
x,y,z |
1_555 |
1 |
1 |
98 |
25.8 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.137 |
47 |
|
[IMD]B:309 |
2 |
1 |
199 |
f |
[ZN]B:308 |
x,y,z |
1_555 |
1 |
1 |
98 |
20.2 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.137 |
48 |
|
[IMD]A:307 |
3 |
1 |
197 |
f |
[ZN]A:306 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.9 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.137 |
49 |
|
[IMD]A:312 |
3 |
1 |
196 |
f |
[ZN]B:308 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.8 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.137 |
| Average: |
21.4 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.137 |
| 42 |
50 |
|
[IMD]A:313 |
2 |
1 |
198 |
f |
[IMD]A:312 |
x,y,z |
1_555 |
2 |
1 |
196 |
25.4 |
1.1 |
0.160 |
0 |
0 |
0 |
0.000 |
| 43 |
51 |
|
[ZN]A:306 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
7950 |
24.6 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.047 |
| 44 |
52 |
|
[IMD]B:309 |
2 |
1 |
199 |
f |
[IMD]A:312 |
x,y,z |
1_555 |
4 |
1 |
196 |
23.9 |
1.1 |
0.053 |
0 |
0 |
0 |
0.000 |
| 45 |
53 |
|
[IMD]B:309 |
3 |
1 |
199 |
f |
[IMD]A:313 |
x,y,z |
1_555 |
3 |
1 |
198 |
23.7 |
0.8 |
0.056 |
0 |
0 |
0 |
0.000 |
| 46 |
54 |
|
[EDO]A:315 |
2 |
1 |
183 |
f |
[0D2]A:314 |
x,y,z |
1_555 |
2 |
1 |
485 |
23.5 |
1.3 |
0.809 |
0 |
0 |
0 |
0.000 |
| 47 |
55 |
|
[CL]B:302 |
1 |
1 |
125 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
3 |
2 |
7950 |
23.3 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.000 |
| 48 |
56 |
|
[ZN]B:308 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
6 |
4 |
8097 |
23.1 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.040 |
| 49 |
57 |
|
[EDO]B:312 |
3 |
1 |
185 |
f |
[IMD]B:311 |
x,y,z |
1_555 |
2 |
1 |
198 |
22.9 |
1.0 |
0.400 |
0 |
0 |
0 |
0.000 |
| 50 |
58 |
|
[ZN]A:306 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
8097 |
21.0 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.039 |
| 51 |
59 |
|
[CL]B:301 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
8097 |
20.7 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.008 |
| 52 |
60 |
|
[IMD]A:312 |
3 |
1 |
196 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
8097 |
20.5 |
0.2 |
0.067 |
0 |
0 |
0 |
0.000 |
| 53 |
61 |
|
[IMD]A:313 |
3 |
1 |
198 |
f |
[ZN]B:308 |
x,y,z |
1_555 |
1 |
1 |
98 |
20.3 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.031 |
| 54 |
62 |
|
[CL]B:301 |
1 |
1 |
125 |
f |
[IMD]A:307 |
x,y,z |
1_555 |
2 |
1 |
197 |
18.7 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.006 |
| 55 |
63 |
|
[CL]B:301 |
1 |
1 |
125 |
f |
[ZN]A:306 |
x,y,z |
1_555 |
1 |
1 |
98 |
17.6 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.037 |
| 56 |
64 |
|
B |
4 |
2 |
8097 |
◊ |
[CA]A:308 |
x,y,z-1 |
1_554 |
1 |
1 |
85 |
17.2 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.011 |
| 57 |
65 |
|
[0D2]A:314 |
3 |
1 |
485 |
f |
[CL]B:301 |
x,y,z |
1_555 |
1 |
1 |
125 |
16.3 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.003 |
| 58 |
66 |
|
[ZN]B:308 |
1 |
1 |
98 |
◊ |
B |
-x+1,y-1/2,-z |
2_645 |
2 |
2 |
8097 |
13.4 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.000 |
| 59 |
67 |
|
[CA]B:305 |
1 |
1 |
85 |
◊ |
B |
x-1,y,z |
1_455 |
2 |
1 |
8097 |
10.4 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.000 |
68 |
|
A |
2 |
1 |
7950 |
◊ |
[CA]A:303 |
x-1,y,z |
1_455 |
1 |
1 |
85 |
3.9 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
7.2 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 60 |
69 |
|
[ZN]B:308 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
7950 |
10.0 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.012 |
| 61 |
70 |
|
[EDO]B:312 |
2 |
1 |
185 |
f |
[ZN]B:303 |
x,y,z |
1_555 |
1 |
1 |
98 |
8.5 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.011 |
| 62 |
71 |
|
[0D2]A:314 |
2 |
1 |
485 |
f |
[ZN]A:306 |
x,y,z |
1_555 |
1 |
1 |
98 |
6.9 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.008 |
| 63 |
72 |
|
[ZN]B:303 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
7950 |
5.4 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.008 |
| 64 |
73 |
|
[IMD]A:307 |
1 |
1 |
197 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
4.8 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.008 |
| 65 |
74 |
|
[CL]A:310 |
1 |
1 |
125 |
f |
[CA]A:308 |
x,y,z |
1_555 |
1 |
1 |
85 |
3.4 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.004 |
| 66 |
75 |
|
[ZN]B:304 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
7950 |
3.2 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.006 |
| 67 |
76 |
|
[IMD]B:309 |
2 |
1 |
199 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
7950 |
2.5 |
0.0 |
0.130 |
0 |
0 |
0 |
0.000 |
| 68 |
77 |
|
[IMD]B:311 |
1 |
1 |
198 |
◊ |
[ZN]A:306 |
x,y,z |
1_555 |
1 |
1 |
98 |
2.2 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.003 |
|