| ## |
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 |
|
A |
382 |
97 |
21111 |
◊ |
A |
y,x,-z+1 |
7_556 |
382 |
98 |
21111 |
3714.8 |
-30.5 |
0.109 |
54 |
26 |
0 |
0.245 |
2 |
|
B |
375 |
95 |
21672 |
◊ |
B |
y,x,-z+1 |
7_556 |
372 |
96 |
21672 |
3629.6 |
-32.1 |
0.097 |
60 |
26 |
0 |
0.245 |
| Average: |
3672.2 |
-31.3 |
0.103 |
57 |
26 |
0 |
0.245 |
| 2 |
3 |
|
B |
183 |
45 |
21672 |
◊ |
A |
y,x,-z+1 |
7_556 |
181 |
45 |
21111 |
1667.6 |
-10.2 |
0.376 |
14 |
16 |
0 |
0.087 |
| 3 |
4 |
|
B |
90 |
24 |
21672 |
◊ |
A |
x,y,z |
1_555 |
90 |
24 |
21111 |
745.8 |
-4.0 |
0.525 |
10 |
15 |
0 |
0.035 |
| 4 |
5 |
|
B |
87 |
24 |
21672 |
◊ |
A |
-y+1/2,x+1/2,z-1/4 |
3_554 |
76 |
19 |
21111 |
656.8 |
-1.7 |
0.587 |
8 |
8 |
0 |
0.000 |
| 5 |
6 |
|
[AMP]A:501 |
23 |
1 |
500 |
◊ |
A |
x,y,z |
1_555 |
37 |
15 |
21111 |
250.5 |
-0.5 |
0.620 |
6 |
0 |
0 |
0.028 |
7 |
|
[AMP]B:503 |
23 |
1 |
501 |
◊ |
B |
x,y,z |
1_555 |
37 |
15 |
21672 |
247.0 |
-0.4 |
0.649 |
6 |
0 |
0 |
0.028 |
| Average: |
248.7 |
-0.4 |
0.634 |
6 |
0 |
0 |
0.028 |
| 6 |
8 |
|
A |
25 |
8 |
21111 |
◊ |
B |
x-1,y,z |
1_455 |
26 |
7 |
21672 |
213.7 |
-2.8 |
0.316 |
0 |
0 |
0 |
0.000 |
| 7 |
9 |
|
[AMP]B:503 |
14 |
1 |
501 |
f |
A |
y,x,-z+1 |
7_556 |
16 |
6 |
21111 |
133.9 |
-2.2 |
0.474 |
6 |
0 |
0 |
0.047 |
10 |
|
[AMP]A:501 |
13 |
1 |
500 |
f |
B |
y,x,-z+1 |
7_556 |
17 |
6 |
21672 |
133.4 |
-2.7 |
0.416 |
6 |
0 |
0 |
0.047 |
| Average: |
133.7 |
-2.5 |
0.445 |
6 |
0 |
0 |
0.047 |
| 8 |
11 |
|
[EDO]B:505 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
21 |
9 |
21672 |
122.8 |
3.1 |
0.424 |
5 |
0 |
0 |
0.000 |
| 9 |
12 |
|
[EDO]A:504 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
21 |
9 |
21111 |
121.9 |
3.6 |
0.463 |
4 |
0 |
0 |
0.000 |
| 10 |
13 |
|
[EDO]B:504 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
19 |
11 |
21672 |
120.2 |
3.7 |
0.610 |
2 |
0 |
0 |
0.000 |
| 11 |
14 |
|
[K]B:510 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
21672 |
115.0 |
-89.7 |
0.000 |
0 |
0 |
0 |
0.775 |
15 |
|
[K]A:503 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
21111 |
107.0 |
-78.3 |
0.000 |
0 |
0 |
0 |
0.775 |
| Average: |
111.0 |
-84.0 |
0.000 |
0 |
0 |
0 |
0.775 |
| 12 |
16 |
|
[EDO]B:511 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
16 |
9 |
21672 |
111.3 |
3.3 |
0.478 |
4 |
0 |
0 |
0.000 |
| 13 |
17 |
|
[EDO]B:515 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
21672 |
102.1 |
3.1 |
0.493 |
2 |
0 |
0 |
0.000 |
| 14 |
18 |
|
[EDO]A:507 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
17 |
6 |
21111 |
92.4 |
2.8 |
0.487 |
1 |
0 |
0 |
0.000 |
| 15 |
19 |
|
[EDO]B:506 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
21672 |
89.2 |
2.4 |
0.264 |
3 |
0 |
0 |
0.000 |
| 16 |
20 |
|
[EDO]A:505 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
14 |
4 |
21111 |
87.8 |
1.9 |
0.353 |
0 |
0 |
0 |
0.000 |
| 17 |
21 |
|
A |
12 |
3 |
21111 |
◊ |
B |
-x+1/2,y-1/2,-z+3/4 |
5_545 |
9 |
4 |
21672 |
87.4 |
-0.5 |
0.528 |
0 |
0 |
0 |
0.000 |
| 18 |
22 |
|
[EDO]B:512 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
21672 |
87.1 |
2.2 |
0.272 |
2 |
0 |
0 |
0.000 |
| 19 |
23 |
|
[EDO]A:509 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
21111 |
84.2 |
2.7 |
0.382 |
0 |
0 |
0 |
0.000 |
| 20 |
24 |
|
[EDO]A:506 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
21111 |
81.5 |
2.0 |
0.266 |
1 |
0 |
0 |
0.000 |
| 21 |
25 |
|
[SIN]B:507 |
7 |
1 |
248 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
21672 |
80.9 |
1.6 |
0.213 |
6 |
0 |
0 |
0.008 |
| 22 |
26 |
|
[EDO]B:501 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
14 |
8 |
21672 |
80.6 |
2.5 |
0.303 |
0 |
0 |
0 |
0.000 |
| 23 |
27 |
|
[EDO]A:502 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
13 |
6 |
21111 |
77.4 |
3.0 |
0.315 |
2 |
0 |
0 |
0.000 |
| 24 |
28 |
|
[EDO]B:514 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
21672 |
75.5 |
2.8 |
0.530 |
2 |
0 |
0 |
0.000 |
| 25 |
29 |
|
[EDO]B:502 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
21672 |
72.6 |
2.4 |
0.257 |
0 |
0 |
0 |
0.000 |
| 26 |
30 |
|
[EDO]A:508 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
21111 |
69.4 |
2.2 |
0.304 |
1 |
0 |
0 |
0.000 |
| 27 |
31 |
|
[EDO]B:501 |
3 |
1 |
186 |
f |
A |
-y+1/2,x+1/2,z-1/4 |
3_554 |
13 |
5 |
21111 |
69.1 |
2.4 |
0.298 |
1 |
0 |
0 |
0.000 |
| 28 |
32 |
|
[EDO]B:513 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
21672 |
65.2 |
1.7 |
0.826 |
2 |
0 |
0 |
0.000 |
| 29 |
33 |
|
[K]A:510 |
1 |
1 |
216 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
21672 |
63.4 |
-37.6 |
0.000 |
0 |
0 |
0 |
0.239 |
34 |
|
[K]A:510 |
1 |
1 |
216 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
21111 |
59.7 |
-35.4 |
0.000 |
0 |
0 |
0 |
0.239 |
| Average: |
61.5 |
-36.5 |
0.000 |
0 |
0 |
0 |
0.239 |
| 30 |
35 |
|
[CL]B:509 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
21672 |
55.8 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.065 |
| 31 |
36 |
|
[SIN]B:507 |
7 |
1 |
248 |
◊ |
[AMP]B:503 |
x,y,z |
1_555 |
9 |
1 |
501 |
49.4 |
1.7 |
0.207 |
0 |
0 |
0 |
0.000 |
| 32 |
37 |
|
[EDO]B:515 |
3 |
1 |
184 |
f |
B |
y,x,-z+1 |
7_556 |
8 |
5 |
21672 |
49.2 |
1.6 |
0.271 |
0 |
0 |
0 |
0.000 |
| 33 |
38 |
|
[CL]B:508 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
21672 |
49.1 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.055 |
| 34 |
39 |
|
[K]A:503 |
1 |
1 |
216 |
f |
[EDO]A:506 |
x,y,z |
1_555 |
4 |
1 |
186 |
47.3 |
-18.4 |
0.000 |
0 |
0 |
0 |
0.154 |
| 35 |
40 |
|
[CL]B:508 |
1 |
1 |
125 |
◊ |
A |
-y+1/2,x+1/2,z-1/4 |
3_554 |
12 |
3 |
21111 |
46.1 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 36 |
41 |
|
[EDO]A:502 |
4 |
1 |
183 |
◊ |
[AMP]A:501 |
x,y,z |
1_555 |
9 |
1 |
500 |
44.2 |
2.4 |
0.834 |
0 |
0 |
0 |
0.000 |
| 37 |
42 |
|
[K]A:510 |
1 |
1 |
216 |
f |
[EDO]B:514 |
x,y,z |
1_555 |
4 |
1 |
183 |
42.7 |
-17.1 |
0.000 |
0 |
0 |
0 |
0.107 |
43 |
|
[K]A:510 |
1 |
1 |
216 |
f |
[EDO]A:508 |
x,y,z |
1_555 |
4 |
1 |
184 |
41.4 |
-15.7 |
0.000 |
0 |
0 |
0 |
0.107 |
| Average: |
42.1 |
-16.4 |
0.000 |
0 |
0 |
0 |
0.107 |
| 38 |
44 |
|
[EDO]B:502 |
3 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
21111 |
42.3 |
1.1 |
0.920 |
2 |
0 |
0 |
0.000 |
| 39 |
45 |
|
[AMP]A:501 |
6 |
1 |
500 |
◊ |
A |
y,x,-z+1 |
7_556 |
5 |
2 |
21111 |
40.6 |
0.4 |
0.461 |
1 |
0 |
0 |
0.000 |
46 |
|
[AMP]B:503 |
6 |
1 |
501 |
◊ |
B |
y,x,-z+1 |
7_556 |
5 |
2 |
21672 |
37.8 |
0.3 |
0.404 |
0 |
0 |
0 |
0.000 |
| Average: |
39.2 |
0.3 |
0.432 |
1 |
0 |
0 |
0.000 |
| 40 |
47 |
|
[EDO]A:508 |
3 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
21672 |
40.2 |
1.3 |
0.832 |
1 |
0 |
0 |
0.000 |
| 41 |
48 |
|
[EDO]A:509 |
3 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
21672 |
38.9 |
1.0 |
0.908 |
1 |
0 |
0 |
0.000 |
| 42 |
49 |
|
[SIN]B:507 |
4 |
1 |
248 |
◊ |
B |
y,x,-z+1 |
7_556 |
5 |
3 |
21672 |
38.4 |
0.4 |
0.248 |
1 |
0 |
0 |
0.000 |
| 43 |
50 |
|
[CL]B:509 |
1 |
1 |
125 |
◊ |
A |
-y+1/2,x+1/2,z-1/4 |
3_554 |
6 |
2 |
21111 |
35.9 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 44 |
51 |
|
[SIN]B:507 |
3 |
1 |
248 |
◊ |
[EDO]B:502 |
y,x,-z+1 |
7_556 |
4 |
1 |
183 |
34.7 |
1.2 |
0.510 |
1 |
0 |
0 |
0.000 |
| 45 |
52 |
|
[EDO]B:514 |
2 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
8 |
2 |
21111 |
27.5 |
0.6 |
0.799 |
1 |
0 |
0 |
0.000 |
| 46 |
53 |
|
[SIN]B:507 |
2 |
1 |
248 |
◊ |
A |
y,x,-z+1 |
7_556 |
4 |
2 |
21111 |
21.6 |
0.5 |
0.479 |
1 |
0 |
0 |
0.000 |
| 47 |
54 |
|
A |
3 |
3 |
21111 |
f |
[EDO]B:513 |
x-1,y,z |
1_455 |
3 |
1 |
185 |
21.5 |
0.6 |
0.880 |
1 |
0 |
0 |
0.000 |
| 48 |
55 |
|
[EDO]B:512 |
2 |
1 |
184 |
f |
A |
-y+1/2,x+1/2,z-1/4 |
3_554 |
4 |
1 |
21111 |
21.2 |
0.9 |
0.871 |
0 |
0 |
0 |
0.000 |
| 49 |
56 |
|
[EDO]A:507 |
3 |
1 |
185 |
f |
B |
x-1,y,z |
1_455 |
2 |
1 |
21672 |
18.4 |
0.4 |
0.823 |
0 |
0 |
0 |
0.000 |
| 50 |
57 |
|
[EDO]A:506 |
1 |
1 |
186 |
◊ |
A |
y,x,-z+1 |
7_556 |
3 |
1 |
21111 |
10.2 |
0.0 |
0.708 |
0 |
0 |
0 |
0.000 |
| 51 |
58 |
|
[EDO]A:509 |
1 |
1 |
183 |
◊ |
[AMP]A:501 |
y,x,-z+1 |
7_556 |
1 |
1 |
500 |
6.3 |
0.3 |
0.659 |
0 |
0 |
0 |
0.000 |
| 52 |
59 |
|
[EDO]A:509 |
1 |
1 |
183 |
◊ |
[EDO]A:502 |
y,x,-z+1 |
7_556 |
1 |
1 |
183 |
5.9 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
| 53 |
60 |
|
[EDO]A:504 |
1 |
1 |
185 |
f |
[AMP]A:501 |
x,y,z |
1_555 |
1 |
1 |
500 |
4.7 |
-0.2 |
0.466 |
0 |
0 |
0 |
0.001 |
| 54 |
61 |
|
[EDO]A:502 |
1 |
1 |
183 |
f |
A |
y,x,-z+1 |
7_556 |
1 |
1 |
21111 |
4.5 |
-0.2 |
0.217 |
0 |
0 |
0 |
0.002 |
| 55 |
62 |
|
[EDO]A:509 |
1 |
1 |
183 |
f |
A |
y,x,-z+1 |
7_556 |
1 |
1 |
21111 |
4.4 |
0.2 |
0.887 |
0 |
0 |
0 |
0.000 |
| 56 |
63 |
|
A |
1 |
1 |
21111 |
◊ |
B |
-x-1/2,y-1/2,-z+3/4 |
5_445 |
1 |
1 |
21672 |
2.9 |
0.1 |
0.772 |
0 |
0 |
0 |
0.000 |
| 57 |
64 |
|
[EDO]B:502 |
1 |
1 |
183 |
◊ |
[AMP]B:503 |
y,x,-z+1 |
7_556 |
1 |
1 |
501 |
2.9 |
0.1 |
0.659 |
0 |
0 |
0 |
0.000 |
| 58 |
65 |
|
[EDO]B:514 |
1 |
1 |
183 |
f |
[EDO]A:508 |
x,y,z |
1_555 |
1 |
1 |
184 |
2.9 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
| 59 |
66 |
|
[EDO]B:505 |
1 |
1 |
183 |
f |
[AMP]B:503 |
x,y,z |
1_555 |
1 |
1 |
501 |
1.3 |
-0.0 |
0.552 |
0 |
0 |
0 |
0.000 |
| 60 |
67 |
|
A |
1 |
1 |
21111 |
◊ |
A |
-y,-x,-z+1/2 |
8_555 |
1 |
1 |
21111 |
1.2 |
0.0 |
0.713 |
0 |
0 |
0 |
0.000 |
| 61 |
68 |
|
B |
1 |
1 |
21672 |
x |
B |
-x+1/2,y-1/2,-z+3/4 |
5_545 |
1 |
1 |
21672 |
0.8 |
0.0 |
0.737 |
0 |
0 |
0 |
0.000 |
| 62 |
69 |
|
[EDO]A:502 |
1 |
1 |
183 |
◊ |
B |
y,x,-z+1 |
7_556 |
1 |
1 |
21672 |
0.7 |
0.0 |
0.833 |
0 |
0 |
0 |
0.000 |
| 63 |
70 |
|
[EDO]B:502 |
1 |
1 |
183 |
◊ |
B |
y,x,-z+1 |
7_556 |
1 |
1 |
21672 |
0.6 |
0.0 |
0.836 |
0 |
0 |
0 |
0.000 |
|