## |
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 |
97 |
23 |
15172 |
◊ |
A |
x-1/2,-y-1/2,-z |
4_445 |
101 |
23 |
15314 |
802.8 |
-3.7 |
0.519 |
4 |
10 |
0 |
0.000 |
2 |
2 |
|
F |
59 |
10 |
1418 |
◊ |
A |
x,y,z |
1_555 |
93 |
34 |
15314 |
653.6 |
-3.1 |
0.746 |
12 |
0 |
0 |
0.329 |
3 |
3 |
|
G |
40 |
7 |
982 |
◊ |
B |
x,y,z |
1_555 |
73 |
32 |
15172 |
557.4 |
-5.2 |
0.680 |
9 |
1 |
0 |
0.317 |
4 |
4 |
|
B |
58 |
18 |
15172 |
◊ |
A |
x,y-1,z |
1_545 |
47 |
13 |
15314 |
476.4 |
-1.5 |
0.553 |
7 |
6 |
0 |
0.000 |
5 |
5 |
|
B |
37 |
16 |
15172 |
◊ |
A |
x,y,z |
1_555 |
37 |
17 |
15314 |
323.8 |
-1.8 |
0.479 |
3 |
4 |
0 |
0.000 |
6 |
6 |
|
[AKG]B:401 |
10 |
1 |
285 |
f |
B |
x,y,z |
1_555 |
32 |
11 |
15172 |
154.6 |
0.0 |
0.407 |
6 |
0 |
0 |
0.097 |
7 |
|
[AKG]A:401 |
10 |
1 |
287 |
f |
A |
x,y,z |
1_555 |
31 |
11 |
15314 |
134.8 |
0.2 |
0.408 |
6 |
0 |
0 |
0.097 |
Average: |
144.7 |
0.1 |
0.408 |
6 |
0 |
0 |
0.097 |
7 |
8 |
|
B |
19 |
6 |
15172 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
15 |
6 |
15314 |
151.3 |
-0.8 |
0.412 |
1 |
0 |
0 |
0.000 |
8 |
9 |
|
B |
17 |
7 |
15172 |
◊ |
A |
-x-1,y-1/2,-z+1/2 |
3_445 |
17 |
6 |
15314 |
150.6 |
-0.7 |
0.414 |
2 |
0 |
0 |
0.000 |
9 |
10 |
|
[NO3]A:407 |
4 |
1 |
168 |
f |
A |
x,y,z |
1_555 |
24 |
10 |
15314 |
116.2 |
1.4 |
0.576 |
3 |
0 |
0 |
0.000 |
10 |
11 |
|
[NO3]B:407 |
4 |
1 |
168 |
f |
B |
x,y,z |
1_555 |
25 |
9 |
15172 |
115.9 |
1.4 |
0.741 |
2 |
0 |
0 |
0.000 |
11 |
12 |
|
[SCN]A:405 |
3 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
25 |
6 |
15314 |
114.9 |
-2.9 |
0.530 |
0 |
0 |
0 |
0.112 |
12 |
13 |
|
[SCN]B:404 |
3 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
22 |
8 |
15172 |
114.7 |
-3.2 |
0.493 |
0 |
0 |
0 |
0.108 |
13 |
14 |
|
[PDO]A:416 |
5 |
1 |
211 |
◊ |
A |
x,y,z |
1_555 |
19 |
8 |
15314 |
111.7 |
3.0 |
0.074 |
3 |
0 |
0 |
0.000 |
14 |
15 |
|
[PDO]B:411 |
5 |
1 |
213 |
f |
B |
x,y,z |
1_555 |
12 |
8 |
15172 |
107.4 |
2.8 |
0.062 |
1 |
0 |
0 |
0.000 |
15 |
16 |
|
[PDO]A:417 |
5 |
1 |
211 |
f |
A |
x,y,z |
1_555 |
11 |
7 |
15314 |
99.3 |
2.8 |
0.169 |
1 |
0 |
0 |
0.000 |
16 |
17 |
|
[SCN]B:405 |
3 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
20 |
7 |
15172 |
98.7 |
-2.9 |
0.552 |
1 |
0 |
0 |
0.114 |
17 |
18 |
|
[NO3]B:410 |
4 |
1 |
167 |
f |
B |
x,y,z |
1_555 |
16 |
7 |
15172 |
94.7 |
1.6 |
0.610 |
2 |
0 |
0 |
0.000 |
18 |
19 |
|
[NO3]A:414 |
4 |
1 |
169 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
15314 |
93.9 |
0.7 |
0.472 |
0 |
0 |
0 |
0.000 |
19 |
20 |
|
[SCN]A:406 |
3 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
18 |
9 |
15314 |
93.3 |
-3.0 |
0.559 |
1 |
0 |
0 |
0.133 |
20 |
21 |
|
[NO3]A:412 |
4 |
1 |
167 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
15314 |
92.9 |
1.4 |
0.594 |
2 |
0 |
0 |
0.000 |
21 |
22 |
|
[NO3]A:409 |
4 |
1 |
168 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
15314 |
91.8 |
1.7 |
0.645 |
1 |
0 |
0 |
0.000 |
22 |
23 |
|
[SCN]B:406 |
3 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
15172 |
85.8 |
-1.8 |
0.614 |
1 |
0 |
0 |
0.077 |
23 |
24 |
|
[PDO]A:415 |
5 |
1 |
212 |
f |
A |
x,y,z |
1_555 |
18 |
8 |
15314 |
85.0 |
2.5 |
0.252 |
3 |
0 |
0 |
0.000 |
24 |
25 |
|
B |
14 |
4 |
15172 |
f |
[NO3]A:410 |
x-1/2,-y-1/2,-z |
4_445 |
4 |
1 |
168 |
80.7 |
1.1 |
0.579 |
3 |
0 |
0 |
0.007 |
25 |
26 |
|
[NO3]A:408 |
4 |
1 |
167 |
f |
A |
x,y,z |
1_555 |
14 |
4 |
15314 |
80.0 |
1.0 |
0.565 |
3 |
0 |
0 |
0.012 |
26 |
27 |
|
[SCN]A:404 |
3 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
15314 |
79.7 |
-3.5 |
0.444 |
1 |
0 |
0 |
0.153 |
27 |
28 |
|
[NO3]A:411 |
4 |
1 |
169 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
15314 |
78.7 |
1.4 |
0.514 |
3 |
0 |
0 |
0.000 |
28 |
29 |
|
[PDO]A:418 |
3 |
1 |
211 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
15172 |
75.8 |
2.5 |
0.457 |
1 |
0 |
0 |
0.000 |
29 |
30 |
|
[PDO]A:418 |
4 |
1 |
211 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
15314 |
74.8 |
2.0 |
0.110 |
1 |
0 |
0 |
0.000 |
30 |
31 |
|
[NO3]B:408 |
4 |
1 |
168 |
◊ |
A |
x-1/2,-y-1/2,-z |
4_445 |
19 |
5 |
15314 |
72.7 |
0.3 |
0.400 |
0 |
0 |
0 |
0.000 |
31 |
32 |
|
[NO3]B:409 |
4 |
1 |
168 |
◊ |
B |
x,y,z |
1_555 |
18 |
5 |
15172 |
71.6 |
0.4 |
0.405 |
0 |
0 |
0 |
0.000 |
32 |
33 |
|
[NO3]B:409 |
4 |
1 |
168 |
f |
A |
x-1/2,-y-1/2,-z |
4_445 |
10 |
3 |
15314 |
69.1 |
0.7 |
0.434 |
2 |
0 |
0 |
0.007 |
33 |
34 |
|
[NO3]B:408 |
4 |
1 |
168 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
15172 |
69.0 |
0.7 |
0.440 |
2 |
0 |
0 |
0.006 |
34 |
35 |
|
[PDO]A:415 |
5 |
1 |
212 |
◊ |
F |
x,y,z |
1_555 |
9 |
3 |
1418 |
66.0 |
1.6 |
0.140 |
1 |
0 |
0 |
0.000 |
35 |
36 |
|
[NO3]A:413 |
4 |
1 |
169 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
15314 |
64.2 |
0.6 |
0.412 |
0 |
0 |
0 |
0.000 |
36 |
37 |
|
B |
7 |
2 |
15172 |
f |
[PDO]A:416 |
x,y-1,z |
1_545 |
4 |
1 |
211 |
60.2 |
1.2 |
0.500 |
0 |
0 |
0 |
0.000 |
37 |
38 |
|
[NO3]A:411 |
4 |
1 |
169 |
f |
F |
x,y,z |
1_555 |
8 |
4 |
1418 |
59.7 |
0.4 |
0.462 |
2 |
0 |
0 |
0.100 |
38 |
39 |
|
B |
6 |
3 |
15172 |
◊ |
[NO3]A:408 |
x-1/2,-y-1/2,-z |
4_445 |
4 |
1 |
167 |
54.5 |
0.3 |
0.608 |
0 |
0 |
0 |
0.000 |
39 |
40 |
|
[NO3]A:410 |
2 |
1 |
168 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
15314 |
53.0 |
0.2 |
0.552 |
0 |
0 |
0 |
0.000 |
40 |
41 |
|
[AKG]B:401 |
7 |
1 |
285 |
◊ |
G |
x,y,z |
1_555 |
4 |
2 |
982 |
43.8 |
0.0 |
0.433 |
0 |
0 |
0 |
0.000 |
41 |
42 |
|
[SCN]B:406 |
3 |
1 |
184 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
5 |
1 |
15314 |
41.6 |
-0.4 |
0.607 |
0 |
0 |
0 |
0.000 |
42 |
43 |
|
[NI]B:402 |
1 |
1 |
115 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
15172 |
41.0 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.236 |
44 |
|
[NI]A:402 |
1 |
1 |
115 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
15314 |
34.7 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.236 |
Average: |
37.9 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.236 |
43 |
45 |
|
[AKG]A:401 |
8 |
1 |
287 |
◊ |
F |
x,y,z |
1_555 |
4 |
2 |
1418 |
39.7 |
-0.1 |
0.386 |
0 |
0 |
0 |
0.004 |
44 |
46 |
|
[SCN]A:406 |
3 |
1 |
184 |
f |
[SCN]A:404 |
x,y,z |
1_555 |
2 |
1 |
185 |
33.7 |
-1.4 |
0.642 |
0 |
0 |
0 |
0.054 |
45 |
47 |
|
[NI]B:402 |
1 |
1 |
115 |
f |
[AKG]B:401 |
x,y,z |
1_555 |
4 |
1 |
285 |
32.6 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.143 |
48 |
|
[NI]A:402 |
1 |
1 |
115 |
f |
[AKG]A:401 |
x,y,z |
1_555 |
4 |
1 |
287 |
29.3 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.143 |
Average: |
31.0 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.143 |
46 |
49 |
|
[PDO]A:415 |
2 |
1 |
212 |
f |
[AKG]A:401 |
x,y,z |
1_555 |
7 |
1 |
287 |
29.4 |
0.7 |
0.299 |
0 |
0 |
0 |
0.000 |
47 |
50 |
|
[NO3]B:410 |
1 |
1 |
167 |
f |
[SCN]B:406 |
x,y,z |
1_555 |
1 |
1 |
184 |
14.9 |
-0.4 |
0.816 |
0 |
0 |
0 |
0.014 |
48 |
51 |
|
[NI]B:402 |
1 |
1 |
115 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
982 |
14.7 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.055 |
49 |
52 |
|
[PDO]A:415 |
3 |
1 |
212 |
f |
[NI]A:402 |
x,y,z |
1_555 |
1 |
1 |
115 |
14.2 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.040 |
50 |
53 |
|
[NI]A:402 |
1 |
1 |
115 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
1418 |
13.2 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.055 |
51 |
54 |
|
A |
2 |
1 |
15314 |
x |
A |
-x,y-1/2,-z+1/2 |
3_545 |
1 |
1 |
15314 |
3.8 |
-0.1 |
0.469 |
0 |
0 |
0 |
0.000 |
|