| ## |
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 |
|
E |
277 |
73 |
13080 |
◊ |
D |
x,y,z |
1_555 |
289 |
71 |
16926 |
2704.4 |
-21.4 |
0.432 |
41 |
18 |
0 |
0.389 |
2 |
|
5 |
278 |
73 |
13074 |
◊ |
4 |
x,y,z |
1_555 |
286 |
72 |
16920 |
2702.0 |
-21.4 |
0.432 |
41 |
18 |
0 |
0.389 |
| Average: |
2703.2 |
-21.4 |
0.432 |
41 |
18 |
0 |
0.389 |
| 2 |
3 |
|
2 |
257 |
63 |
10318 |
◊ |
1 |
x,y,z |
1_555 |
275 |
77 |
18151 |
2536.0 |
-19.3 |
0.193 |
43 |
16 |
0 |
0.443 |
4 |
|
B |
258 |
63 |
10319 |
◊ |
A |
x,y,z |
1_555 |
274 |
77 |
18150 |
2535.6 |
-19.3 |
0.195 |
43 |
16 |
0 |
0.443 |
| Average: |
2535.8 |
-19.3 |
0.194 |
43 |
16 |
0 |
0.443 |
| 3 |
5 |
|
C |
160 |
43 |
32007 |
◊ |
A |
x,y,z |
1_555 |
156 |
42 |
18150 |
1446.0 |
-12.6 |
0.142 |
12 |
4 |
0 |
0.128 |
6 |
|
3 |
159 |
43 |
32021 |
◊ |
1 |
x,y,z |
1_555 |
156 |
42 |
18151 |
1444.9 |
-12.6 |
0.142 |
12 |
4 |
0 |
0.128 |
| Average: |
1445.5 |
-12.6 |
0.142 |
12 |
4 |
0 |
0.128 |
| 4 |
7 |
|
9 |
139 |
32 |
9286 |
◊ |
6 |
x,y,z |
1_555 |
135 |
38 |
9039 |
1300.2 |
-15.8 |
0.328 |
9 |
2 |
0 |
0.240 |
8 |
|
G |
139 |
32 |
9295 |
◊ |
F |
x,y,z |
1_555 |
137 |
38 |
9043 |
1299.1 |
-15.8 |
0.334 |
9 |
2 |
0 |
0.240 |
| Average: |
1299.7 |
-15.8 |
0.331 |
9 |
2 |
0 |
0.240 |
| 5 |
9 |
|
6 |
105 |
27 |
9039 |
◊ |
4 |
x,y,z |
1_555 |
127 |
34 |
16920 |
1042.1 |
-10.1 |
0.485 |
14 |
7 |
0 |
0.446 |
10 |
|
F |
105 |
27 |
9043 |
◊ |
D |
x,y,z |
1_555 |
128 |
34 |
16926 |
1040.6 |
-10.0 |
0.492 |
14 |
7 |
0 |
0.446 |
| Average: |
1041.3 |
-10.0 |
0.489 |
14 |
7 |
0 |
0.446 |
| 6 |
11 |
|
G |
109 |
30 |
9295 |
◊ |
D |
x,y,z |
1_555 |
122 |
31 |
16926 |
1031.6 |
-2.8 |
0.624 |
17 |
4 |
0 |
0.101 |
12 |
|
9 |
109 |
30 |
9286 |
◊ |
4 |
x,y,z |
1_555 |
123 |
31 |
16920 |
1030.7 |
-2.8 |
0.625 |
17 |
4 |
0 |
0.101 |
| Average: |
1031.1 |
-2.8 |
0.625 |
17 |
4 |
0 |
0.101 |
| 7 |
13 |
|
E |
97 |
23 |
13080 |
◊ |
C |
x,y,z |
1_555 |
121 |
33 |
32007 |
1007.1 |
-6.4 |
0.352 |
20 |
4 |
0 |
0.108 |
14 |
|
5 |
98 |
23 |
13074 |
◊ |
3 |
x,y,z |
1_555 |
121 |
33 |
32021 |
1007.1 |
-6.4 |
0.357 |
20 |
4 |
0 |
0.108 |
| Average: |
1007.1 |
-6.4 |
0.355 |
20 |
4 |
0 |
0.108 |
| 8 |
15 |
|
7 |
94 |
28 |
7636 |
◊ |
3 |
x,y,z |
1_555 |
107 |
28 |
32021 |
967.6 |
-4.3 |
0.426 |
12 |
14 |
0 |
0.090 |
16 |
|
J |
94 |
28 |
7637 |
◊ |
C |
x,y,z |
1_555 |
107 |
28 |
32007 |
966.9 |
-4.3 |
0.426 |
12 |
14 |
0 |
0.090 |
| Average: |
967.2 |
-4.3 |
0.426 |
12 |
14 |
0 |
0.090 |
| 9 |
17 |
|
D |
89 |
25 |
16926 |
◊ |
C |
x,y,z |
1_555 |
109 |
28 |
32007 |
942.4 |
-18.5 |
0.003 |
6 |
2 |
0 |
0.131 |
18 |
|
4 |
89 |
25 |
16920 |
◊ |
3 |
x,y,z |
1_555 |
109 |
28 |
32021 |
941.2 |
-18.5 |
0.003 |
6 |
2 |
0 |
0.131 |
| Average: |
941.8 |
-18.5 |
0.003 |
6 |
2 |
0 |
0.131 |
| 10 |
19 |
|
7 |
79 |
21 |
7636 |
◊ |
2 |
x,y,z |
1_555 |
75 |
22 |
10318 |
785.1 |
-10.4 |
0.121 |
5 |
5 |
0 |
0.453 |
20 |
|
J |
77 |
21 |
7637 |
◊ |
B |
x,y,z |
1_555 |
75 |
22 |
10319 |
785.0 |
-10.4 |
0.120 |
5 |
5 |
0 |
0.453 |
| Average: |
785.1 |
-10.4 |
0.121 |
5 |
5 |
0 |
0.453 |
| 11 |
21 |
|
G |
59 |
17 |
9295 |
◊ |
C |
x,y,z |
1_555 |
66 |
17 |
32007 |
584.9 |
-0.4 |
0.664 |
8 |
6 |
0 |
0.023 |
22 |
|
9 |
59 |
17 |
9286 |
◊ |
3 |
x,y,z |
1_555 |
67 |
17 |
32021 |
584.4 |
-0.4 |
0.667 |
8 |
6 |
0 |
0.023 |
| Average: |
584.6 |
-0.4 |
0.666 |
8 |
6 |
0 |
0.023 |
| 12 |
23 |
|
G |
71 |
21 |
9295 |
◊ |
E |
x,y,z |
1_555 |
60 |
14 |
13080 |
582.1 |
-5.6 |
0.388 |
10 |
10 |
0 |
0.113 |
24 |
|
9 |
71 |
21 |
9286 |
◊ |
5 |
x,y,z |
1_555 |
60 |
14 |
13074 |
580.7 |
-5.6 |
0.388 |
10 |
10 |
0 |
0.113 |
| Average: |
581.4 |
-5.6 |
0.388 |
10 |
10 |
0 |
0.113 |
| 13 |
25 |
|
C |
63 |
17 |
32007 |
◊ |
B |
x,y,z |
1_555 |
58 |
16 |
10319 |
550.0 |
-5.2 |
0.276 |
10 |
1 |
0 |
0.075 |
26 |
|
3 |
63 |
17 |
32021 |
◊ |
2 |
x,y,z |
1_555 |
59 |
16 |
10318 |
548.7 |
-5.2 |
0.282 |
10 |
1 |
0 |
0.075 |
| Average: |
549.3 |
-5.2 |
0.279 |
10 |
1 |
0 |
0.075 |
| 14 |
27 |
|
F |
58 |
16 |
9043 |
◊ |
3 |
x,y,z |
1_555 |
61 |
21 |
32021 |
519.6 |
0.4 |
0.809 |
6 |
4 |
0 |
0.000 |
28 |
|
C |
60 |
20 |
32007 |
◊ |
6 |
x-1,y,z |
1_455 |
59 |
16 |
9039 |
496.7 |
0.6 |
0.817 |
5 |
3 |
0 |
0.000 |
| Average: |
508.2 |
0.5 |
0.813 |
6 |
4 |
0 |
0.000 |
| 15 |
29 |
|
7 |
53 |
13 |
7636 |
◊ |
9 |
x,y,z |
1_555 |
53 |
17 |
9286 |
475.9 |
-3.4 |
0.462 |
1 |
0 |
0 |
0.018 |
30 |
|
J |
54 |
13 |
7637 |
◊ |
G |
x,y,z |
1_555 |
53 |
17 |
9295 |
475.6 |
-3.4 |
0.466 |
1 |
0 |
0 |
0.018 |
| Average: |
475.7 |
-3.4 |
0.464 |
1 |
0 |
0 |
0.018 |
| 16 |
31 |
|
[FMN]1:440 |
30 |
1 |
609 |
f |
1 |
x,y,z |
1_555 |
68 |
27 |
18151 |
429.5 |
-5.5 |
0.495 |
12 |
0 |
0 |
0.118 |
32 |
|
[FMN]A:440 |
30 |
1 |
608 |
f |
A |
x,y,z |
1_555 |
69 |
27 |
18150 |
428.6 |
-5.5 |
0.495 |
12 |
0 |
0 |
0.118 |
| Average: |
429.1 |
-5.5 |
0.495 |
12 |
0 |
0 |
0.118 |
| 17 |
33 |
|
F |
42 |
8 |
9043 |
◊ |
E |
x,y,z |
1_555 |
45 |
18 |
13080 |
348.5 |
-4.3 |
0.456 |
4 |
0 |
0 |
0.060 |
34 |
|
6 |
42 |
8 |
9039 |
◊ |
5 |
x,y,z |
1_555 |
47 |
18 |
13074 |
348.5 |
-4.3 |
0.466 |
4 |
0 |
0 |
0.060 |
| Average: |
348.5 |
-4.3 |
0.461 |
4 |
0 |
0 |
0.060 |
| 18 |
35 |
|
7 |
35 |
8 |
7636 |
◊ |
4 |
x,y,z |
1_555 |
30 |
7 |
16920 |
290.0 |
-1.5 |
0.465 |
3 |
4 |
0 |
0.013 |
36 |
|
J |
35 |
8 |
7637 |
◊ |
D |
x,y,z |
1_555 |
30 |
7 |
16926 |
289.7 |
-1.5 |
0.466 |
3 |
4 |
0 |
0.013 |
| Average: |
289.8 |
-1.5 |
0.465 |
3 |
4 |
0 |
0.013 |
| 19 |
37 |
|
C |
28 |
8 |
32007 |
◊ |
3 |
x-1,y,z |
1_455 |
22 |
10 |
32021 |
249.2 |
4.0 |
0.926 |
0 |
5 |
0 |
0.000 |
38 |
|
C |
20 |
8 |
32007 |
◊ |
3 |
x,y,z |
1_555 |
26 |
7 |
32021 |
220.8 |
4.0 |
0.933 |
0 |
6 |
0 |
0.000 |
| Average: |
235.0 |
4.0 |
0.929 |
0 |
6 |
0 |
0.000 |
| 20 |
39 |
|
[SF4]C:786 |
8 |
1 |
308 |
f |
C |
x,y,z |
1_555 |
27 |
13 |
32007 |
191.0 |
-21.3 |
0.251 |
1 |
0 |
0 |
0.166 |
40 |
|
[SF4]3:786 |
8 |
1 |
309 |
f |
3 |
x,y,z |
1_555 |
27 |
13 |
32021 |
191.0 |
-21.3 |
0.284 |
1 |
0 |
0 |
0.166 |
| Average: |
191.0 |
-21.3 |
0.268 |
1 |
0 |
0 |
0.166 |
| 21 |
41 |
|
[SF4]C:785 |
8 |
1 |
310 |
f |
C |
x,y,z |
1_555 |
28 |
15 |
32007 |
185.7 |
-21.5 |
0.326 |
1 |
0 |
0 |
0.167 |
42 |
|
[SF4]3:785 |
8 |
1 |
308 |
f |
3 |
x,y,z |
1_555 |
28 |
15 |
32021 |
185.0 |
-21.4 |
0.327 |
1 |
0 |
0 |
0.167 |
| Average: |
185.4 |
-21.5 |
0.326 |
1 |
0 |
0 |
0.167 |
| 22 |
43 |
|
[SF4]9:183 |
8 |
1 |
308 |
f |
9 |
x,y,z |
1_555 |
24 |
14 |
9286 |
181.6 |
-22.0 |
0.221 |
1 |
0 |
0 |
0.267 |
44 |
|
[SF4]G:183 |
8 |
1 |
308 |
f |
G |
x,y,z |
1_555 |
24 |
14 |
9295 |
181.1 |
-22.0 |
0.224 |
1 |
0 |
0 |
0.267 |
| Average: |
181.3 |
-22.0 |
0.222 |
1 |
0 |
0 |
0.267 |
| 23 |
45 |
|
[SF4]G:184 |
8 |
1 |
311 |
f |
G |
x,y,z |
1_555 |
23 |
14 |
9295 |
181.0 |
-21.1 |
0.428 |
1 |
0 |
0 |
0.256 |
46 |
|
[SF4]9:184 |
8 |
1 |
311 |
f |
9 |
x,y,z |
1_555 |
23 |
14 |
9286 |
180.6 |
-21.0 |
0.428 |
1 |
0 |
0 |
0.256 |
| Average: |
180.8 |
-21.0 |
0.428 |
1 |
0 |
0 |
0.256 |
| 24 |
47 |
|
[SF4]A:439 |
8 |
1 |
310 |
f |
A |
x,y,z |
1_555 |
22 |
13 |
18150 |
174.3 |
-20.3 |
0.379 |
1 |
0 |
0 |
0.225 |
48 |
|
[SF4]1:439 |
8 |
1 |
310 |
f |
1 |
x,y,z |
1_555 |
22 |
13 |
18151 |
174.0 |
-20.3 |
0.375 |
1 |
0 |
0 |
0.225 |
| Average: |
174.2 |
-20.3 |
0.377 |
1 |
0 |
0 |
0.225 |
| 25 |
49 |
|
[SF4]C:784 |
8 |
1 |
309 |
f |
C |
x,y,z |
1_555 |
28 |
15 |
32007 |
167.7 |
-18.4 |
0.259 |
1 |
0 |
0 |
0.144 |
50 |
|
[SF4]3:784 |
8 |
1 |
308 |
f |
3 |
x,y,z |
1_555 |
28 |
15 |
32021 |
167.3 |
-18.4 |
0.259 |
1 |
0 |
0 |
0.144 |
| Average: |
167.5 |
-18.4 |
0.259 |
1 |
0 |
0 |
0.144 |
| 26 |
51 |
|
[SF4]F:182 |
8 |
1 |
310 |
f |
F |
x,y,z |
1_555 |
27 |
12 |
9043 |
157.5 |
-17.3 |
0.393 |
2 |
0 |
0 |
0.467 |
52 |
|
[SF4]6:182 |
8 |
1 |
310 |
f |
6 |
x,y,z |
1_555 |
26 |
11 |
9039 |
157.4 |
-17.3 |
0.381 |
2 |
0 |
0 |
0.467 |
| Average: |
157.4 |
-17.3 |
0.387 |
2 |
0 |
0 |
0.467 |
| 27 |
53 |
|
[FES]C:787 |
4 |
1 |
234 |
f |
C |
x,y,z |
1_555 |
10 |
8 |
32007 |
123.7 |
-17.1 |
0.533 |
1 |
0 |
0 |
0.133 |
54 |
|
[FES]3:787 |
4 |
1 |
234 |
f |
3 |
x,y,z |
1_555 |
10 |
8 |
32021 |
123.4 |
-17.0 |
0.535 |
1 |
0 |
0 |
0.133 |
| Average: |
123.6 |
-17.0 |
0.534 |
1 |
0 |
0 |
0.133 |
| 28 |
55 |
|
7 |
7 |
2 |
7636 |
◊ |
1 |
x,y,z |
1_555 |
19 |
6 |
18151 |
115.5 |
-1.6 |
0.214 |
0 |
0 |
0 |
0.015 |
56 |
|
J |
7 |
2 |
7637 |
◊ |
A |
x,y,z |
1_555 |
19 |
6 |
18150 |
115.3 |
-1.6 |
0.214 |
0 |
0 |
0 |
0.015 |
| Average: |
115.4 |
-1.6 |
0.214 |
0 |
0 |
0 |
0.015 |
| 29 |
57 |
|
[FES]2:182 |
4 |
1 |
235 |
f |
2 |
x,y,z |
1_555 |
17 |
10 |
10318 |
111.6 |
-14.8 |
0.596 |
3 |
0 |
0 |
0.548 |
58 |
|
[FES]B:182 |
4 |
1 |
235 |
f |
B |
x,y,z |
1_555 |
17 |
10 |
10319 |
111.5 |
-14.8 |
0.599 |
3 |
0 |
0 |
0.548 |
| Average: |
111.6 |
-14.8 |
0.598 |
3 |
0 |
0 |
0.548 |
| 30 |
59 |
|
[SF4]6:182 |
4 |
1 |
310 |
◊ |
4 |
x,y,z |
1_555 |
12 |
4 |
16920 |
53.1 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.088 |
60 |
|
[SF4]F:182 |
4 |
1 |
310 |
◊ |
D |
x,y,z |
1_555 |
12 |
4 |
16926 |
53.0 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.088 |
| Average: |
53.0 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.088 |
| 31 |
61 |
|
[SF4]C:784 |
5 |
1 |
309 |
◊ |
D |
x,y,z |
1_555 |
11 |
4 |
16926 |
50.3 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.026 |
62 |
|
[SF4]3:784 |
5 |
1 |
308 |
◊ |
4 |
x,y,z |
1_555 |
11 |
4 |
16920 |
50.1 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.026 |
| Average: |
50.2 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.026 |
| 32 |
63 |
|
[FES]2:182 |
2 |
1 |
235 |
◊ |
1 |
x,y,z |
1_555 |
7 |
5 |
18151 |
28.9 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.034 |
64 |
|
[FES]B:182 |
2 |
1 |
235 |
◊ |
A |
x,y,z |
1_555 |
7 |
5 |
18150 |
28.8 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.034 |
| Average: |
28.8 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.034 |
| 33 |
65 |
|
G |
6 |
3 |
9295 |
◊ |
3 |
x,y,z |
1_555 |
4 |
2 |
32021 |
27.4 |
0.5 |
0.751 |
0 |
0 |
0 |
0.000 |
66 |
|
C |
2 |
2 |
32007 |
◊ |
9 |
x-1,y,z |
1_455 |
6 |
3 |
9286 |
22.4 |
0.3 |
0.756 |
0 |
0 |
0 |
0.000 |
| Average: |
24.9 |
0.4 |
0.754 |
0 |
0 |
0 |
0.000 |
| 34 |
67 |
|
[SF4]6:182 |
4 |
1 |
310 |
◊ |
9 |
x,y,z |
1_555 |
2 |
1 |
9286 |
20.6 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.022 |
68 |
|
[SF4]F:182 |
4 |
1 |
310 |
◊ |
G |
x,y,z |
1_555 |
2 |
1 |
9295 |
20.6 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.022 |
| Average: |
20.6 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.022 |
| 35 |
69 |
|
[FMN]1:440 |
1 |
1 |
609 |
f |
[SF4]1:439 |
x,y,z |
1_555 |
2 |
1 |
310 |
6.9 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.007 |
70 |
|
[FMN]A:440 |
1 |
1 |
608 |
f |
[SF4]A:439 |
x,y,z |
1_555 |
2 |
1 |
310 |
6.7 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.007 |
| Average: |
6.8 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.007 |
| 36 |
71 |
|
[SF4]9:184 |
1 |
1 |
311 |
◊ |
3 |
x,y,z |
1_555 |
1 |
1 |
32021 |
3.6 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.002 |
72 |
|
[SF4]G:184 |
1 |
1 |
311 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
32007 |
3.6 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.002 |
| Average: |
3.6 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.002 |
| 37 |
73 |
|
[SF4]A:439 |
1 |
1 |
310 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
32007 |
2.5 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.002 |
74 |
|
[SF4]1:439 |
1 |
1 |
310 |
◊ |
3 |
x,y,z |
1_555 |
1 |
1 |
32021 |
2.5 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.002 |
| Average: |
2.5 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.002 |
|