| ## |
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 |
231 |
61 |
15471 |
◊ |
C |
x,y,z |
1_555 |
234 |
60 |
15175 |
2083.0 |
-21.3 |
0.052 |
24 |
19 |
0 |
0.552 |
2 |
|
B |
222 |
59 |
15123 |
◊ |
A |
x,y,z |
1_555 |
223 |
58 |
15453 |
2057.9 |
-21.2 |
0.047 |
29 |
20 |
0 |
0.552 |
| Average: |
2070.5 |
-21.3 |
0.049 |
27 |
20 |
0 |
0.552 |
| 2 |
3 |
|
C |
41 |
19 |
15175 |
◊ |
D |
-x-1,y-1/2,-z-2 |
2_443 |
48 |
19 |
15471 |
465.2 |
-0.5 |
0.545 |
7 |
5 |
0 |
0.000 |
4 |
|
B |
43 |
17 |
15123 |
◊ |
A |
-x,y-1/2,-z-1 |
2_544 |
52 |
19 |
15453 |
439.5 |
-1.0 |
0.560 |
6 |
4 |
0 |
0.000 |
| Average: |
452.4 |
-0.8 |
0.553 |
7 |
5 |
0 |
0.000 |
| 3 |
5 |
|
C |
43 |
14 |
15175 |
◊ |
A |
-x-1,y-1/2,-z-1 |
2_444 |
46 |
13 |
15453 |
403.8 |
-1.1 |
0.522 |
4 |
8 |
0 |
0.000 |
| 4 |
6 |
|
C |
41 |
11 |
15175 |
◊ |
A |
x,y,z |
1_555 |
40 |
11 |
15453 |
395.6 |
1.8 |
0.790 |
6 |
4 |
0 |
0.000 |
7 |
|
D |
41 |
11 |
15471 |
◊ |
B |
x-1,y,z-1 |
1_454 |
37 |
10 |
15123 |
358.5 |
1.1 |
0.733 |
8 |
4 |
0 |
0.000 |
| Average: |
377.1 |
1.5 |
0.762 |
7 |
4 |
0 |
0.000 |
| 5 |
8 |
|
D |
32 |
8 |
15471 |
◊ |
A |
x,y,z |
1_555 |
29 |
7 |
15453 |
264.6 |
0.9 |
0.695 |
5 |
3 |
0 |
0.000 |
9 |
|
C |
22 |
6 |
15175 |
◊ |
B |
x,y,z |
1_555 |
19 |
5 |
15123 |
174.0 |
0.4 |
0.621 |
3 |
1 |
0 |
0.000 |
| Average: |
219.3 |
0.7 |
0.658 |
4 |
2 |
0 |
0.000 |
| 6 |
10 |
|
B |
11 |
4 |
15123 |
◊ |
D |
-x-1,y-1/2,-z-1 |
2_444 |
14 |
4 |
15471 |
128.3 |
0.5 |
0.564 |
2 |
4 |
0 |
0.000 |
| 7 |
11 |
|
[EDO]D:1308 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
18 |
14 |
15471 |
124.6 |
3.4 |
0.499 |
3 |
0 |
0 |
0.000 |
12 |
|
[EDO]B:1303 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
19 |
13 |
15123 |
123.5 |
3.4 |
0.518 |
3 |
0 |
0 |
0.000 |
13 |
|
[EDO]A:1303 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
18 |
14 |
15453 |
121.4 |
3.4 |
0.510 |
3 |
0 |
0 |
0.000 |
| Average: |
123.2 |
3.4 |
0.509 |
3 |
0 |
0 |
0.000 |
| 8 |
14 |
|
[EDO]C:1306 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
23 |
11 |
15175 |
122.9 |
3.7 |
0.629 |
2 |
0 |
0 |
0.000 |
| 9 |
15 |
|
[EDO]A:1302 |
4 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
22 |
10 |
15453 |
120.4 |
3.8 |
0.485 |
1 |
0 |
0 |
0.000 |
| 10 |
16 |
|
[EDO]D:1309 |
4 |
1 |
181 |
◊ |
D |
x,y,z |
1_555 |
23 |
10 |
15471 |
116.4 |
2.8 |
0.364 |
0 |
0 |
0 |
0.000 |
| 11 |
17 |
|
[EDO]C:1305 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
14 |
8 |
15175 |
109.5 |
3.0 |
0.399 |
0 |
0 |
0 |
0.000 |
| 12 |
18 |
|
[EDO]D:1312 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
23 |
8 |
15471 |
108.0 |
3.3 |
0.458 |
3 |
0 |
0 |
0.000 |
| 13 |
19 |
|
[EDO]A:1305 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
16 |
4 |
15453 |
92.5 |
2.1 |
0.256 |
2 |
0 |
0 |
0.000 |
| 14 |
20 |
|
[EDO]A:1304 |
4 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
18 |
6 |
15453 |
90.6 |
2.5 |
0.442 |
0 |
0 |
0 |
0.000 |
| 15 |
21 |
|
[EDO]A:1301 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
15453 |
84.7 |
2.9 |
0.319 |
5 |
0 |
0 |
0.000 |
| 16 |
22 |
|
[EDO]A:1300 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
15453 |
84.1 |
2.2 |
0.279 |
5 |
0 |
0 |
0.000 |
| 17 |
23 |
|
[EDO]D:1311 |
4 |
1 |
181 |
f |
D |
x,y,z |
1_555 |
14 |
5 |
15471 |
82.3 |
2.3 |
0.297 |
3 |
0 |
0 |
0.000 |
| 18 |
24 |
|
[EDO]D:1310 |
4 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
13 |
5 |
15471 |
81.7 |
2.0 |
0.236 |
1 |
0 |
0 |
0.000 |
| 19 |
25 |
|
[EDO]B:1302 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
15123 |
80.6 |
1.9 |
0.280 |
5 |
0 |
0 |
0.004 |
| 20 |
26 |
|
[EDO]D:1307 |
4 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
15471 |
79.7 |
1.9 |
0.276 |
4 |
0 |
0 |
0.000 |
| 21 |
27 |
|
[EDO]B:1304 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
15453 |
77.9 |
1.9 |
0.235 |
0 |
0 |
0 |
0.000 |
| 22 |
28 |
|
[EDO]A:1306 |
3 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
13 |
4 |
15453 |
74.8 |
1.8 |
0.406 |
2 |
0 |
0 |
0.000 |
| 23 |
29 |
|
[EDO]C:1308 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
15175 |
69.9 |
0.9 |
0.523 |
0 |
0 |
0 |
0.000 |
| 24 |
30 |
|
[EDO]A:1306 |
3 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
15123 |
66.4 |
1.5 |
0.217 |
2 |
0 |
0 |
0.000 |
| 25 |
31 |
|
[EDO]C:1309 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
15471 |
66.0 |
1.5 |
0.243 |
0 |
0 |
0 |
0.000 |
| 26 |
32 |
|
[EDO]C:1307 |
4 |
1 |
181 |
f |
D |
x,y,z |
1_555 |
11 |
4 |
15471 |
65.9 |
1.0 |
0.183 |
1 |
0 |
0 |
0.000 |
| 27 |
33 |
|
[EDO]C:1307 |
4 |
1 |
181 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
15175 |
63.3 |
1.3 |
0.210 |
1 |
0 |
0 |
0.000 |
| 28 |
34 |
|
[EDO]C:1309 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
9 |
3 |
15175 |
60.4 |
1.0 |
0.723 |
0 |
0 |
0 |
0.000 |
| 29 |
35 |
|
[EDO]B:1304 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
9 |
3 |
15123 |
59.3 |
1.1 |
0.734 |
0 |
0 |
0 |
0.000 |
| 30 |
36 |
|
[CL]B:1300 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
15123 |
58.5 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.247 |
37 |
|
[CL]A:1297 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
15453 |
57.7 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.247 |
38 |
|
[CL]D:1305 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
13 |
4 |
15471 |
57.4 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.247 |
39 |
|
[CL]C:1302 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
15175 |
56.6 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.247 |
| Average: |
57.6 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.247 |
| 31 |
40 |
|
[NA]A:1299 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
12 |
5 |
15453 |
56.2 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.154 |
41 |
|
[NA]C:1304 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
10 |
4 |
15471 |
55.6 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.154 |
42 |
|
[NA]C:1304 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
15175 |
55.0 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.154 |
43 |
|
[NA]A:1299 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
15123 |
52.7 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.154 |
| Average: |
54.9 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.154 |
| 32 |
44 |
|
[EDO]A:1301 |
3 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
13 |
4 |
15471 |
55.6 |
1.6 |
0.264 |
0 |
0 |
0 |
0.000 |
| 33 |
45 |
|
[CL]D:1306 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
15175 |
55.5 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.210 |
46 |
|
[CL]B:1301 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
15453 |
51.2 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.210 |
47 |
|
[CL]C:1303 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
13 |
5 |
15471 |
49.4 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.210 |
48 |
|
[CL]A:1298 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
15123 |
48.8 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.210 |
| Average: |
51.2 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.210 |
| 34 |
49 |
|
[EDO]A:1305 |
3 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
15123 |
54.8 |
1.9 |
0.316 |
2 |
0 |
0 |
0.000 |
| 35 |
50 |
|
[CL]D:1306 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
7 |
2 |
15471 |
49.8 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.163 |
51 |
|
[CL]B:1301 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
7 |
2 |
15123 |
43.6 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.163 |
52 |
|
[CL]A:1298 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
7 |
2 |
15453 |
43.1 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.163 |
53 |
|
[CL]C:1303 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
7 |
2 |
15175 |
42.0 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.163 |
| Average: |
44.6 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.163 |
| 36 |
54 |
|
D |
10 |
2 |
15471 |
◊ |
A |
x-1,y,z-1 |
1_454 |
9 |
4 |
15453 |
47.3 |
0.1 |
0.629 |
0 |
0 |
0 |
0.000 |
55 |
|
C |
8 |
4 |
15175 |
◊ |
B |
x-1,y,z-1 |
1_454 |
9 |
3 |
15123 |
37.0 |
0.4 |
0.683 |
0 |
0 |
0 |
0.000 |
| Average: |
42.1 |
0.2 |
0.656 |
0 |
0 |
0 |
0.000 |
| 37 |
56 |
|
[CL]C:1302 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
15471 |
43.4 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.163 |
57 |
|
[CL]D:1305 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
15175 |
42.3 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.163 |
58 |
|
[CL]A:1297 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
15123 |
41.7 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.163 |
59 |
|
[CL]B:1300 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
15453 |
41.2 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.163 |
| Average: |
42.2 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.163 |
| 38 |
60 |
|
D |
6 |
3 |
15471 |
◊ |
A |
x-1,y,z |
1_455 |
3 |
1 |
15453 |
41.5 |
-1.3 |
0.137 |
0 |
0 |
0 |
0.000 |
| 39 |
61 |
|
[EDO]A:1304 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
15123 |
39.1 |
0.5 |
0.739 |
1 |
0 |
0 |
0.000 |
| 40 |
62 |
|
[EDO]D:1310 |
2 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
5 |
3 |
15175 |
36.7 |
1.0 |
0.527 |
0 |
0 |
0 |
0.000 |
| 41 |
63 |
|
[EDO]D:1312 |
3 |
1 |
183 |
f |
[EDO]C:1309 |
x,y,z |
1_555 |
3 |
1 |
183 |
28.7 |
1.8 |
1.000 |
0 |
0 |
0 |
0.000 |
| 42 |
64 |
|
[EDO]C:1308 |
2 |
1 |
183 |
◊ |
[EDO]C:1307 |
x,y,z |
1_555 |
4 |
1 |
181 |
27.6 |
1.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 43 |
65 |
|
[EDO]C:1308 |
2 |
1 |
183 |
◊ |
A |
x-1,y,z |
1_455 |
2 |
1 |
15453 |
25.9 |
1.5 |
0.969 |
0 |
0 |
0 |
0.000 |
| 44 |
66 |
|
D |
3 |
1 |
15471 |
◊ |
A |
x,y,z-1 |
1_554 |
5 |
3 |
15453 |
25.4 |
-0.7 |
0.274 |
0 |
0 |
0 |
0.000 |
| 45 |
67 |
|
C |
2 |
1 |
15175 |
f |
[EDO]D:1309 |
-x-1,y-1/2,-z-2 |
2_443 |
2 |
1 |
181 |
24.9 |
0.5 |
0.276 |
0 |
0 |
0 |
0.000 |
| 46 |
68 |
|
[EDO]D:1310 |
2 |
1 |
183 |
◊ |
[EDO]D:1307 |
x,y,z |
1_555 |
2 |
1 |
182 |
24.2 |
1.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 47 |
69 |
|
[EDO]A:1304 |
3 |
1 |
182 |
f |
[CL]A:1298 |
x,y,z |
1_555 |
1 |
1 |
125 |
23.4 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.023 |
| 48 |
70 |
|
[EDO]B:1304 |
1 |
1 |
183 |
f |
[CL]B:1301 |
x,y,z |
1_555 |
1 |
1 |
125 |
22.0 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.029 |
71 |
|
[EDO]C:1309 |
3 |
1 |
183 |
f |
[CL]C:1303 |
x,y,z |
1_555 |
1 |
1 |
125 |
21.5 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.029 |
| Average: |
21.8 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.029 |
| 49 |
72 |
|
B |
2 |
1 |
15123 |
f |
[EDO]A:1302 |
-x,y-1/2,-z-1 |
2_544 |
2 |
1 |
182 |
17.1 |
0.3 |
0.465 |
0 |
0 |
0 |
0.000 |
| 50 |
73 |
|
[EDO]D:1310 |
1 |
1 |
183 |
f |
[CL]C:1302 |
x,y,z |
1_555 |
1 |
1 |
125 |
0.3 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
| 51 |
74 |
|
[EDO]C:1305 |
1 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
15471 |
0.2 |
0.0 |
0.821 |
0 |
0 |
0 |
0.000 |
|