| ## |
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 |
531 |
128 |
22884 |
◊ |
A |
x,y,z |
1_555 |
531 |
129 |
22813 |
4764.3 |
-33.0 |
0.383 |
97 |
20 |
0 |
0.626 |
| 2 |
2 |
|
C |
244 |
62 |
13946 |
◊ |
B |
x,y,z |
1_555 |
259 |
69 |
18126 |
2400.5 |
-23.9 |
0.085 |
43 |
28 |
0 |
0.872 |
3 |
|
F |
237 |
61 |
13790 |
◊ |
E |
x,y,z |
1_555 |
258 |
72 |
18230 |
2344.3 |
-20.1 |
0.154 |
47 |
26 |
0 |
0.872 |
| Average: |
2372.4 |
-22.0 |
0.120 |
45 |
27 |
0 |
0.872 |
| 3 |
4 |
|
C |
228 |
57 |
13946 |
◊ |
A |
x,y,z |
1_555 |
277 |
62 |
22813 |
2279.7 |
-19.1 |
0.178 |
39 |
13 |
0 |
0.688 |
5 |
|
F |
231 |
55 |
13790 |
◊ |
D |
x,y,z |
1_555 |
276 |
62 |
22884 |
2275.5 |
-19.3 |
0.156 |
40 |
17 |
0 |
0.688 |
| Average: |
2277.6 |
-19.2 |
0.167 |
40 |
15 |
0 |
0.688 |
| 4 |
6 |
|
B |
202 |
55 |
18126 |
◊ |
D |
x,y,z |
1_555 |
251 |
75 |
22884 |
2114.5 |
-31.2 |
0.010 |
19 |
3 |
0 |
0.661 |
7 |
|
E |
199 |
54 |
18230 |
◊ |
A |
x,y,z |
1_555 |
255 |
76 |
22813 |
2111.6 |
-30.5 |
0.012 |
21 |
3 |
0 |
0.661 |
| Average: |
2113.1 |
-30.8 |
0.011 |
20 |
3 |
0 |
0.661 |
| 5 |
8 |
|
E |
194 |
58 |
18230 |
◊ |
B |
x,y,z |
1_555 |
198 |
58 |
18126 |
2006.4 |
-19.2 |
0.160 |
18 |
0 |
0 |
0.722 |
| 6 |
9 |
|
E |
160 |
44 |
18230 |
◊ |
D |
x,y,z |
1_555 |
138 |
32 |
22884 |
1215.2 |
-13.2 |
0.197 |
13 |
7 |
0 |
0.540 |
10 |
|
B |
161 |
45 |
18126 |
◊ |
A |
x,y,z |
1_555 |
136 |
33 |
22813 |
1207.6 |
-12.9 |
0.215 |
13 |
7 |
0 |
0.540 |
| Average: |
1211.4 |
-13.0 |
0.206 |
13 |
7 |
0 |
0.540 |
| 7 |
11 |
|
F |
71 |
21 |
13790 |
◊ |
A |
x,y,z |
1_555 |
69 |
19 |
22813 |
576.7 |
-1.4 |
0.596 |
8 |
6 |
0 |
0.052 |
12 |
|
C |
65 |
21 |
13946 |
◊ |
D |
x,y,z |
1_555 |
67 |
19 |
22884 |
538.6 |
-1.4 |
0.605 |
8 |
6 |
0 |
0.052 |
| Average: |
557.7 |
-1.4 |
0.601 |
8 |
6 |
0 |
0.052 |
| 8 |
13 |
|
[F43]A:1 |
44 |
1 |
1025 |
f |
D |
x,y,z |
1_555 |
52 |
17 |
22884 |
314.2 |
-3.5 |
0.457 |
6 |
0 |
0 |
0.166 |
14 |
|
[F43]D:552 |
44 |
1 |
1020 |
f |
A |
x,y,z |
1_555 |
51 |
17 |
22813 |
312.9 |
-3.5 |
0.460 |
7 |
0 |
0 |
0.166 |
| Average: |
313.6 |
-3.5 |
0.459 |
7 |
0 |
0 |
0.166 |
| 9 |
15 |
|
F |
35 |
9 |
13790 |
◊ |
C |
x,y,z-1 |
1_554 |
38 |
11 |
13946 |
302.6 |
-2.3 |
0.396 |
1 |
4 |
0 |
0.000 |
| 10 |
16 |
|
[F43]A:1 |
38 |
1 |
1025 |
◊ |
A |
x,y,z |
1_555 |
42 |
16 |
22813 |
293.0 |
-3.8 |
0.278 |
4 |
0 |
0 |
0.088 |
17 |
|
[F43]D:552 |
38 |
1 |
1020 |
◊ |
D |
x,y,z |
1_555 |
41 |
16 |
22884 |
291.4 |
-3.8 |
0.271 |
4 |
0 |
0 |
0.088 |
| Average: |
292.2 |
-3.8 |
0.275 |
4 |
0 |
0 |
0.088 |
| 11 |
18 |
|
A |
28 |
7 |
22813 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
26 |
9 |
22884 |
247.3 |
-0.4 |
0.641 |
3 |
3 |
0 |
0.000 |
| 12 |
19 |
|
[F43]D:552 |
19 |
1 |
1020 |
◊ |
C |
x,y,z |
1_555 |
28 |
12 |
13946 |
187.6 |
0.5 |
0.746 |
7 |
0 |
0 |
0.046 |
20 |
|
[F43]A:1 |
19 |
1 |
1025 |
◊ |
F |
x,y,z |
1_555 |
29 |
12 |
13790 |
187.5 |
0.5 |
0.739 |
7 |
0 |
0 |
0.046 |
| Average: |
187.5 |
0.5 |
0.743 |
7 |
0 |
0 |
0.046 |
| 13 |
21 |
|
B |
20 |
7 |
18126 |
◊ |
A |
x-1,y,z |
1_455 |
20 |
7 |
22813 |
164.2 |
-0.6 |
0.480 |
2 |
0 |
0 |
0.000 |
| 14 |
22 |
|
A |
16 |
6 |
22813 |
◊ |
E |
-x,y-1/2,-z-1 |
2_544 |
14 |
6 |
18230 |
129.6 |
0.3 |
0.713 |
2 |
0 |
0 |
0.000 |
| 15 |
23 |
|
F |
15 |
3 |
13790 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
18126 |
127.9 |
-4.2 |
0.028 |
0 |
0 |
0 |
0.061 |
24 |
|
C |
13 |
3 |
13946 |
◊ |
E |
x,y,z |
1_555 |
13 |
5 |
18230 |
124.2 |
-4.6 |
0.024 |
0 |
0 |
0 |
0.061 |
| Average: |
126.1 |
-4.4 |
0.026 |
0 |
0 |
0 |
0.061 |
| 16 |
25 |
|
D |
17 |
6 |
22884 |
◊ |
F |
-x+1,y-1/2,-z-1 |
2_644 |
14 |
5 |
13790 |
126.7 |
-1.8 |
0.319 |
0 |
0 |
0 |
0.000 |
| 17 |
26 |
|
[PEG]C:1 |
7 |
1 |
263 |
f |
C |
x,y,z |
1_555 |
16 |
5 |
13946 |
120.5 |
3.9 |
0.416 |
1 |
0 |
0 |
0.000 |
| 18 |
27 |
|
A |
16 |
5 |
22813 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
6 |
3 |
18126 |
103.5 |
2.6 |
0.918 |
2 |
2 |
0 |
0.000 |
| 19 |
28 |
|
[ACT]A:556 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
16 |
6 |
22813 |
101.1 |
0.0 |
0.758 |
2 |
0 |
0 |
0.017 |
| 20 |
29 |
|
[EDO]F:251 |
4 |
1 |
188 |
f |
F |
x,y,z |
1_555 |
16 |
5 |
13790 |
90.2 |
2.6 |
0.282 |
3 |
0 |
0 |
0.000 |
| 21 |
30 |
|
[F43]A:1 |
15 |
1 |
1025 |
◊ |
E |
x,y,z |
1_555 |
11 |
5 |
18230 |
90.1 |
-0.0 |
0.525 |
2 |
0 |
0 |
0.025 |
31 |
|
[F43]D:552 |
15 |
1 |
1020 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
18126 |
90.0 |
-0.0 |
0.531 |
2 |
0 |
0 |
0.025 |
| Average: |
90.1 |
-0.0 |
0.528 |
2 |
0 |
0 |
0.025 |
| 22 |
32 |
|
E |
10 |
4 |
18230 |
◊ |
A |
x-1,y,z |
1_455 |
6 |
2 |
22813 |
89.2 |
-1.6 |
0.184 |
0 |
1 |
0 |
0.000 |
| 23 |
33 |
|
B |
11 |
4 |
18126 |
◊ |
D |
x-1,y,z |
1_455 |
10 |
4 |
22884 |
88.3 |
-0.5 |
0.392 |
0 |
0 |
0 |
0.000 |
| 24 |
34 |
|
[EDO]F:1 |
4 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
15 |
5 |
13790 |
87.9 |
1.3 |
0.201 |
0 |
0 |
0 |
0.000 |
| 25 |
35 |
|
D |
7 |
3 |
22884 |
x |
D |
-x+1,y-1/2,-z-1 |
2_644 |
10 |
3 |
22884 |
82.8 |
1.5 |
0.853 |
2 |
3 |
0 |
0.000 |
| 26 |
36 |
|
[COM]D:554 |
7 |
1 |
261 |
cf |
D |
x,y,z |
1_555 |
15 |
5 |
22884 |
78.8 |
-0.4 |
0.489 |
1 |
0 |
0 |
0.023 |
37 |
|
[COM]A:554 |
7 |
1 |
262 |
cf |
A |
x,y,z |
1_555 |
16 |
5 |
22813 |
78.7 |
-0.1 |
0.551 |
1 |
0 |
0 |
0.023 |
| Average: |
78.8 |
-0.3 |
0.520 |
1 |
0 |
0 |
0.023 |
| 27 |
38 |
|
[EDO]B:445 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
18126 |
76.9 |
1.9 |
0.273 |
1 |
0 |
0 |
0.000 |
| 28 |
39 |
|
[COM]A:554 |
7 |
1 |
262 |
f |
[F43]D:552 |
x,y,z |
1_555 |
19 |
1 |
1020 |
72.7 |
-1.4 |
0.382 |
0 |
0 |
0 |
0.034 |
40 |
|
[COM]D:554 |
7 |
1 |
261 |
f |
[F43]A:1 |
x,y,z |
1_555 |
20 |
1 |
1025 |
70.7 |
-1.2 |
0.433 |
0 |
0 |
0 |
0.034 |
| Average: |
71.7 |
-1.3 |
0.408 |
0 |
0 |
0 |
0.034 |
| 29 |
41 |
|
[EDO]D:556 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
22884 |
66.6 |
1.4 |
0.223 |
0 |
0 |
0 |
0.000 |
| 30 |
42 |
|
[EDO]A:557 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
22813 |
64.0 |
1.5 |
0.217 |
0 |
0 |
0 |
0.000 |
| 31 |
43 |
|
E |
8 |
4 |
18230 |
◊ |
D |
x-1,y,z |
1_455 |
7 |
3 |
22884 |
49.8 |
1.5 |
0.856 |
1 |
2 |
0 |
0.000 |
| 32 |
44 |
|
[COM]D:554 |
6 |
1 |
261 |
◊ |
E |
x,y,z |
1_555 |
10 |
4 |
18230 |
49.4 |
-0.3 |
0.490 |
1 |
0 |
0 |
0.019 |
45 |
|
[COM]A:554 |
6 |
1 |
262 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
18126 |
48.9 |
-0.3 |
0.473 |
1 |
0 |
0 |
0.019 |
| Average: |
49.2 |
-0.3 |
0.482 |
1 |
0 |
0 |
0.019 |
| 33 |
46 |
|
[MG]F:250 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
10 |
7 |
13790 |
46.6 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.299 |
47 |
|
[MG]C:250 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
13946 |
46.5 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.299 |
| Average: |
46.5 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.299 |
| 34 |
48 |
|
A |
8 |
3 |
22813 |
◊ |
D |
-x+1,y-1/2,-z-1 |
2_644 |
10 |
5 |
22884 |
45.2 |
0.2 |
0.698 |
0 |
0 |
0 |
0.000 |
| 35 |
49 |
|
[MG]A:552 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
22813 |
42.9 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.081 |
| 36 |
50 |
|
[MG]B:1 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
18126 |
41.6 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.129 |
| 37 |
51 |
|
F |
4 |
1 |
13790 |
◊ |
D |
-x+1,y-1/2,-z-1 |
2_644 |
6 |
3 |
22884 |
41.1 |
-0.1 |
0.594 |
0 |
0 |
0 |
0.000 |
| 38 |
52 |
|
A |
8 |
5 |
22813 |
f |
[EDO]B:445 |
-x,y-1/2,-z |
2_545 |
2 |
1 |
186 |
37.5 |
1.0 |
0.863 |
2 |
0 |
0 |
0.000 |
| 39 |
53 |
|
[MG]D:551 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
10 |
3 |
22884 |
36.1 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.110 |
54 |
|
[MG]A:551 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
8 |
2 |
22813 |
33.6 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.110 |
| Average: |
34.8 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.110 |
| 40 |
55 |
|
[ZN]A:558 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
6 |
4 |
22884 |
36.0 |
-19.3 |
0.000 |
0 |
0 |
0 |
0.233 |
56 |
|
[ZN]A:558 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
6 |
4 |
22813 |
35.9 |
-19.1 |
0.000 |
0 |
0 |
0 |
0.233 |
| Average: |
35.9 |
-19.2 |
0.000 |
0 |
0 |
0 |
0.233 |
| 41 |
57 |
|
[ACT]A:556 |
2 |
1 |
182 |
f |
[MG]A:552 |
x,y,z |
1_555 |
1 |
1 |
98 |
33.8 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.072 |
| 42 |
58 |
|
[COM]A:554 |
5 |
1 |
262 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
13946 |
30.2 |
0.4 |
0.651 |
1 |
0 |
0 |
0.000 |
59 |
|
[COM]D:554 |
5 |
1 |
261 |
◊ |
F |
x,y,z |
1_555 |
4 |
2 |
13790 |
30.1 |
0.4 |
0.640 |
1 |
0 |
0 |
0.000 |
| Average: |
30.1 |
0.4 |
0.646 |
1 |
0 |
0 |
0.000 |
| 43 |
60 |
|
[MG]B:444 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
18126 |
28.0 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.078 |
| 44 |
61 |
|
[MG]E:444 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
7 |
3 |
18230 |
25.6 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.100 |
| 45 |
62 |
|
E |
4 |
2 |
18230 |
◊ |
[MG]E:444 |
-x,y-1/2,-z-1 |
2_544 |
1 |
1 |
98 |
22.8 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 46 |
63 |
|
[EDO]F:1 |
3 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
22884 |
21.4 |
-0.1 |
0.423 |
0 |
0 |
0 |
0.002 |
| 47 |
64 |
|
F |
4 |
1 |
13790 |
◊ |
[MG]C:250 |
x,y,z-1 |
1_554 |
1 |
1 |
98 |
20.3 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
65 |
|
[MG]F:250 |
1 |
1 |
98 |
◊ |
C |
x,y,z-1 |
1_554 |
4 |
1 |
13946 |
19.8 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
20.1 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 48 |
66 |
|
F |
1 |
1 |
13790 |
◊ |
B |
-x,y-1/2,-z-1 |
2_544 |
2 |
1 |
18126 |
16.3 |
0.0 |
0.475 |
0 |
0 |
0 |
0.000 |
| 49 |
67 |
|
[MG]D:1 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
13790 |
15.5 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.000 |
| 50 |
68 |
|
A |
3 |
1 |
22813 |
◊ |
[MG]D:1 |
-x+1,y-1/2,-z-1 |
2_644 |
1 |
1 |
98 |
15.3 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.011 |
| 51 |
69 |
|
C |
4 |
1 |
13946 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
2 |
1 |
18126 |
15.2 |
0.5 |
0.742 |
0 |
0 |
0 |
0.000 |
| 52 |
70 |
|
D |
2 |
1 |
22884 |
f |
[MG]D:1 |
-x+1,y-1/2,-z-1 |
2_644 |
1 |
1 |
98 |
14.4 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.047 |
| 53 |
71 |
|
[COM]A:554 |
4 |
1 |
262 |
◊ |
D |
x,y,z |
1_555 |
4 |
3 |
22884 |
13.5 |
-0.1 |
0.608 |
0 |
0 |
0 |
0.001 |
72 |
|
[COM]D:554 |
4 |
1 |
261 |
◊ |
A |
x,y,z |
1_555 |
4 |
3 |
22813 |
12.5 |
-0.1 |
0.601 |
0 |
0 |
0 |
0.001 |
| Average: |
13.0 |
-0.1 |
0.604 |
0 |
0 |
0 |
0.001 |
| 54 |
73 |
|
[MG]D:1 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
22884 |
13.5 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 55 |
74 |
|
[MG]A:552 |
1 |
1 |
98 |
f |
[MG]A:551 |
x,y,z |
1_555 |
1 |
1 |
98 |
12.9 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.050 |
| 56 |
75 |
|
A |
3 |
1 |
22813 |
◊ |
[MG]B:444 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
98 |
12.7 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 57 |
76 |
|
A |
2 |
1 |
22813 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
1 |
1 |
13946 |
11.2 |
0.2 |
0.756 |
0 |
0 |
0 |
0.000 |
| 58 |
77 |
|
E |
2 |
1 |
18230 |
◊ |
[MG]D:551 |
x-1,y,z |
1_455 |
1 |
1 |
98 |
10.3 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 59 |
78 |
|
E |
2 |
1 |
18230 |
x |
E |
-x,y-1/2,-z-1 |
2_544 |
2 |
1 |
18230 |
6.5 |
0.0 |
0.655 |
0 |
0 |
0 |
0.000 |
| 60 |
79 |
|
[ACT]A:556 |
1 |
1 |
182 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
22884 |
0.6 |
-0.0 |
0.532 |
0 |
0 |
0 |
0.000 |
|