## |
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 |
48 |
14 |
5292 |
x |
B |
x-1,y,z |
1_455 |
47 |
16 |
5292 |
394.4 |
-0.1 |
0.678 |
7 |
3 |
0 |
0.000 |
2 |
|
D |
47 |
16 |
5161 |
x |
D |
x-1,y,z |
1_455 |
42 |
12 |
5161 |
392.1 |
-0.7 |
0.583 |
5 |
3 |
0 |
0.000 |
3 |
|
A |
44 |
16 |
5321 |
x |
A |
x-1,y,z |
1_455 |
41 |
11 |
5321 |
375.4 |
-0.0 |
0.598 |
6 |
3 |
0 |
0.000 |
4 |
|
C |
40 |
11 |
5207 |
x |
C |
x-1,y,z |
1_455 |
43 |
16 |
5207 |
373.4 |
0.1 |
0.674 |
6 |
3 |
0 |
0.000 |
Average: |
383.8 |
-0.2 |
0.633 |
6 |
3 |
0 |
0.000 |
2 |
5 |
|
D |
30 |
12 |
5161 |
◊ |
A |
x,y,z-1 |
1_554 |
27 |
9 |
5321 |
249.0 |
0.1 |
0.611 |
4 |
0 |
0 |
0.000 |
3 |
6 |
|
A |
27 |
10 |
5321 |
◊ |
D |
x,y-1,z+1 |
1_546 |
26 |
11 |
5161 |
206.6 |
-2.0 |
0.381 |
2 |
0 |
0 |
0.000 |
7 |
|
B |
23 |
9 |
5292 |
◊ |
C |
x,y-1,z |
1_545 |
24 |
10 |
5207 |
193.8 |
-2.1 |
0.386 |
2 |
0 |
0 |
0.000 |
Average: |
200.2 |
-2.1 |
0.384 |
2 |
0 |
0 |
0.000 |
4 |
8 |
|
C |
17 |
4 |
5207 |
◊ |
B |
x,y,z |
1_555 |
23 |
9 |
5292 |
175.9 |
-0.5 |
0.568 |
1 |
0 |
0 |
0.000 |
5 |
9 |
|
B |
14 |
5 |
5292 |
◊ |
A |
x,y,z |
1_555 |
15 |
5 |
5321 |
139.4 |
0.6 |
0.690 |
0 |
0 |
0 |
0.000 |
10 |
|
D |
18 |
6 |
5161 |
◊ |
C |
x,y,z |
1_555 |
15 |
6 |
5207 |
139.2 |
0.6 |
0.710 |
0 |
0 |
0 |
0.000 |
Average: |
139.3 |
0.6 |
0.700 |
0 |
0 |
0 |
0.000 |
6 |
11 |
|
[FES]B:201 |
4 |
1 |
238 |
f |
B |
x,y,z |
1_555 |
16 |
9 |
5292 |
114.9 |
-15.3 |
0.635 |
3 |
0 |
0 |
0.574 |
12 |
|
[FES]A:201 |
4 |
1 |
236 |
f |
A |
x,y,z |
1_555 |
14 |
8 |
5321 |
114.4 |
-15.2 |
0.609 |
2 |
0 |
0 |
0.574 |
13 |
|
[FES]C:201 |
4 |
1 |
236 |
f |
C |
x,y,z |
1_555 |
17 |
9 |
5207 |
113.9 |
-15.2 |
0.642 |
3 |
0 |
0 |
0.574 |
14 |
|
[FES]D:201 |
4 |
1 |
238 |
f |
D |
x,y,z |
1_555 |
13 |
8 |
5161 |
113.5 |
-15.3 |
0.617 |
2 |
0 |
0 |
0.574 |
Average: |
114.2 |
-15.2 |
0.626 |
3 |
0 |
0 |
0.574 |
7 |
15 |
|
A |
7 |
4 |
5321 |
f |
[SO4]D:202 |
x-1,y,z+1 |
1_456 |
5 |
1 |
187 |
78.6 |
-11.4 |
0.803 |
4 |
0 |
0 |
0.186 |
8 |
16 |
|
D |
7 |
4 |
5161 |
◊ |
C |
x,y,z-1 |
1_554 |
7 |
3 |
5207 |
59.8 |
0.5 |
0.707 |
1 |
0 |
0 |
0.000 |
17 |
|
B |
8 |
4 |
5292 |
◊ |
A |
x,y,z-1 |
1_554 |
5 |
2 |
5321 |
51.4 |
0.4 |
0.695 |
0 |
0 |
0 |
0.000 |
Average: |
55.6 |
0.4 |
0.701 |
1 |
0 |
0 |
0.000 |
9 |
18 |
|
[SO4]D:202 |
5 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
8 |
4 |
5161 |
56.6 |
-7.0 |
0.814 |
1 |
0 |
0 |
0.006 |
10 |
19 |
|
[NI]C:202 |
1 |
1 |
115 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
5207 |
44.9 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.191 |
20 |
|
[NI]A:202 |
1 |
1 |
115 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
5321 |
44.5 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.191 |
21 |
|
[NI]A:203 |
1 |
1 |
115 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
5292 |
44.3 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.191 |
22 |
|
[NI]C:203 |
1 |
1 |
115 |
f |
D |
x,y,z |
1_555 |
5 |
3 |
5161 |
42.8 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.191 |
Average: |
44.1 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.191 |
11 |
23 |
|
[NI]A:203 |
1 |
1 |
115 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
5321 |
41.7 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.150 |
24 |
|
[NI]A:202 |
1 |
1 |
115 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
5292 |
41.5 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.150 |
25 |
|
[NI]C:203 |
1 |
1 |
115 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
5207 |
41.2 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.150 |
26 |
|
[NI]C:202 |
1 |
1 |
115 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
5161 |
39.9 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.150 |
Average: |
41.1 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.150 |
12 |
27 |
|
B |
8 |
4 |
5292 |
◊ |
A |
x-1,y,z-1 |
1_454 |
6 |
4 |
5321 |
38.5 |
0.5 |
0.703 |
0 |
0 |
0 |
0.000 |
28 |
|
C |
4 |
3 |
5207 |
◊ |
D |
x-1,y,z+1 |
1_456 |
3 |
2 |
5161 |
20.2 |
0.4 |
0.747 |
0 |
0 |
0 |
0.000 |
Average: |
29.4 |
0.4 |
0.725 |
0 |
0 |
0 |
0.000 |
13 |
29 |
|
A |
4 |
3 |
5321 |
◊ |
D |
x-1,y,z+1 |
1_456 |
7 |
2 |
5161 |
36.9 |
0.4 |
0.687 |
0 |
0 |
0 |
0.000 |
14 |
30 |
|
[FES]D:201 |
2 |
1 |
238 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
5207 |
11.1 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.042 |
31 |
|
[FES]A:201 |
2 |
1 |
236 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
5292 |
10.5 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.042 |
32 |
|
[FES]B:201 |
1 |
1 |
238 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
5321 |
10.4 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.042 |
33 |
|
[FES]C:201 |
1 |
1 |
236 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
5161 |
10.4 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.042 |
Average: |
10.6 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.042 |
15 |
34 |
|
[NI]A:202 |
1 |
1 |
115 |
◊ |
[FES]B:201 |
x,y,z |
1_555 |
1 |
1 |
238 |
4.4 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.029 |
35 |
|
[NI]C:202 |
1 |
1 |
115 |
◊ |
[FES]D:201 |
x,y,z |
1_555 |
1 |
1 |
238 |
4.4 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.029 |
36 |
|
[NI]C:203 |
1 |
1 |
115 |
◊ |
[FES]C:201 |
x,y,z |
1_555 |
1 |
1 |
236 |
3.9 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.029 |
37 |
|
[NI]A:203 |
1 |
1 |
115 |
◊ |
[FES]A:201 |
x,y,z |
1_555 |
1 |
1 |
236 |
3.5 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.029 |
Average: |
4.0 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.029 |
16 |
38 |
|
D |
1 |
1 |
5161 |
◊ |
[SO4]D:202 |
x-1,y,z |
1_455 |
1 |
1 |
187 |
3.7 |
-0.5 |
0.656 |
0 |
0 |
0 |
0.000 |
17 |
39 |
|
[NI]C:202 |
1 |
1 |
115 |
f |
[FES]C:201 |
x,y,z |
1_555 |
1 |
1 |
236 |
3.5 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.024 |
40 |
|
[NI]A:202 |
1 |
1 |
115 |
f |
[FES]A:201 |
x,y,z |
1_555 |
1 |
1 |
236 |
3.3 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.024 |
41 |
|
[NI]C:203 |
1 |
1 |
115 |
f |
[FES]D:201 |
x,y,z |
1_555 |
1 |
1 |
238 |
3.2 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.024 |
42 |
|
[NI]A:203 |
1 |
1 |
115 |
f |
[FES]B:201 |
x,y,z |
1_555 |
1 |
1 |
238 |
3.2 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.024 |
Average: |
3.3 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.024 |
|