| ## |
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 |
468 |
114 |
24449 |
◊ |
A |
x,y,z |
1_555 |
491 |
129 |
20070 |
4426.4 |
-51.6 |
0.006 |
44 |
17 |
0 |
0.506 |
2 |
|
D |
469 |
114 |
24404 |
◊ |
C |
x,y,z |
1_555 |
478 |
127 |
20044 |
4405.8 |
-51.8 |
0.005 |
41 |
15 |
0 |
0.506 |
| Average: |
4416.1 |
-51.7 |
0.005 |
43 |
16 |
0 |
0.506 |
| 2 |
3 |
|
D |
304 |
78 |
24404 |
◊ |
B |
x,y,z |
1_555 |
301 |
79 |
24449 |
2900.2 |
-16.4 |
0.441 |
45 |
25 |
0 |
0.644 |
| 3 |
4 |
|
H |
180 |
48 |
12358 |
◊ |
G |
x,y,z |
1_555 |
168 |
49 |
12345 |
1679.3 |
-6.1 |
0.255 |
15 |
12 |
0 |
0.201 |
5 |
|
F |
163 |
47 |
12230 |
◊ |
E |
x,y,z |
1_555 |
159 |
47 |
12310 |
1504.3 |
-7.5 |
0.204 |
11 |
8 |
0 |
0.201 |
| Average: |
1591.8 |
-6.8 |
0.229 |
13 |
10 |
0 |
0.201 |
| 4 |
6 |
|
D |
131 |
35 |
24404 |
◊ |
A |
x,y,z |
1_555 |
143 |
39 |
20070 |
1247.2 |
-15.5 |
0.094 |
11 |
6 |
0 |
0.299 |
7 |
|
B |
135 |
36 |
24449 |
◊ |
C |
x,y,z |
1_555 |
139 |
39 |
20044 |
1245.6 |
-16.7 |
0.070 |
12 |
6 |
0 |
0.299 |
| Average: |
1246.4 |
-16.1 |
0.082 |
12 |
6 |
0 |
0.299 |
| 5 |
8 |
|
H |
74 |
21 |
12358 |
◊ |
D |
x,y,z |
1_555 |
64 |
22 |
24404 |
569.2 |
0.6 |
0.598 |
4 |
3 |
0 |
0.026 |
9 |
|
F |
72 |
22 |
12230 |
◊ |
B |
x,y,z |
1_555 |
63 |
21 |
24449 |
561.8 |
-0.0 |
0.614 |
4 |
4 |
0 |
0.026 |
| Average: |
565.5 |
0.3 |
0.606 |
4 |
4 |
0 |
0.026 |
| 6 |
10 |
|
E |
62 |
20 |
12310 |
◊ |
A |
x,y,z |
1_555 |
58 |
19 |
20070 |
499.0 |
0.8 |
0.617 |
7 |
6 |
0 |
0.020 |
11 |
|
G |
55 |
19 |
12345 |
◊ |
C |
x,y,z |
1_555 |
56 |
21 |
20044 |
429.7 |
1.0 |
0.640 |
3 |
3 |
0 |
0.020 |
| Average: |
464.3 |
0.9 |
0.628 |
5 |
5 |
0 |
0.020 |
| 7 |
12 |
|
F |
56 |
17 |
12230 |
◊ |
A |
x,y,z |
1_555 |
42 |
11 |
20070 |
447.0 |
-6.0 |
0.125 |
4 |
2 |
0 |
0.051 |
13 |
|
H |
56 |
18 |
12358 |
◊ |
C |
x,y,z |
1_555 |
47 |
12 |
20044 |
443.7 |
-5.2 |
0.171 |
5 |
2 |
0 |
0.051 |
| Average: |
445.4 |
-5.6 |
0.148 |
5 |
2 |
0 |
0.051 |
| 8 |
14 |
|
G |
51 |
17 |
12345 |
◊ |
D |
x,y,z |
1_555 |
44 |
14 |
24404 |
439.1 |
-7.3 |
0.068 |
5 |
3 |
0 |
0.106 |
15 |
|
E |
53 |
18 |
12310 |
◊ |
B |
x,y,z |
1_555 |
44 |
13 |
24449 |
437.0 |
-7.0 |
0.080 |
5 |
3 |
0 |
0.106 |
| Average: |
438.1 |
-7.1 |
0.074 |
5 |
3 |
0 |
0.106 |
| 9 |
16 |
|
[ATP]F:6292 |
29 |
1 |
632 |
f |
F |
x,y,z |
1_555 |
66 |
26 |
12230 |
418.5 |
-0.7 |
0.569 |
15 |
0 |
0 |
0.107 |
17 |
|
[ATP]H:8292 |
30 |
1 |
627 |
f |
H |
x,y,z |
1_555 |
58 |
22 |
12358 |
398.4 |
-1.9 |
0.487 |
13 |
0 |
0 |
0.107 |
| Average: |
408.5 |
-1.3 |
0.528 |
14 |
0 |
0 |
0.107 |
| 10 |
18 |
|
[ATP]E:5292 |
29 |
1 |
629 |
f |
E |
x,y,z |
1_555 |
57 |
25 |
12310 |
404.9 |
-1.5 |
0.486 |
13 |
0 |
0 |
0.104 |
19 |
|
[ATP]G:7292 |
28 |
1 |
627 |
f |
G |
x,y,z |
1_555 |
54 |
23 |
12345 |
398.7 |
-0.3 |
0.579 |
15 |
0 |
0 |
0.104 |
| Average: |
401.8 |
-0.9 |
0.532 |
14 |
0 |
0 |
0.104 |
| 11 |
20 |
|
[CFM]A:1496 |
16 |
1 |
497 |
f |
A |
x,y,z |
1_555 |
46 |
18 |
20070 |
320.1 |
-20.7 |
0.651 |
2 |
0 |
0 |
0.289 |
21 |
|
[CFM]C:3496 |
17 |
1 |
500 |
f |
C |
x,y,z |
1_555 |
46 |
18 |
20044 |
316.8 |
-20.7 |
0.669 |
2 |
0 |
0 |
0.289 |
| Average: |
318.5 |
-20.7 |
0.660 |
2 |
0 |
0 |
0.289 |
| 12 |
22 |
|
H |
34 |
9 |
12358 |
◊ |
F |
-x,y-1/2,-z+1/2 |
3_545 |
34 |
9 |
12230 |
274.4 |
-0.5 |
0.488 |
2 |
0 |
0 |
0.000 |
| 13 |
23 |
|
D |
25 |
9 |
24404 |
◊ |
F |
x-1,y,z |
1_455 |
30 |
8 |
12230 |
231.5 |
3.4 |
0.821 |
2 |
1 |
0 |
0.000 |
24 |
|
H |
26 |
8 |
12358 |
◊ |
B |
x-1,y,z |
1_455 |
25 |
9 |
24449 |
222.9 |
3.8 |
0.879 |
1 |
0 |
0 |
0.000 |
| Average: |
227.2 |
3.6 |
0.850 |
2 |
1 |
0 |
0.000 |
| 14 |
25 |
|
A |
21 |
10 |
20070 |
◊ |
E |
x-1/2,-y+3/2,-z |
4_465 |
25 |
10 |
12310 |
223.5 |
0.1 |
0.603 |
3 |
0 |
0 |
0.000 |
| 15 |
26 |
|
H |
23 |
7 |
12358 |
◊ |
F |
x-1,y,z |
1_455 |
24 |
9 |
12230 |
219.5 |
-1.7 |
0.337 |
1 |
0 |
0 |
0.000 |
| 16 |
27 |
|
[HCA]A:1494 |
13 |
1 |
356 |
f |
A |
x,y,z |
1_555 |
36 |
16 |
20070 |
204.6 |
0.5 |
0.433 |
3 |
0 |
0 |
0.012 |
| 17 |
28 |
|
[HCA]C:3494 |
13 |
1 |
353 |
f |
C |
x,y,z |
1_555 |
35 |
15 |
20044 |
200.0 |
-1.1 |
0.309 |
2 |
0 |
0 |
0.026 |
| 18 |
29 |
|
[CLF]D:3498 |
13 |
1 |
474 |
f |
C |
x,y,z |
1_555 |
30 |
11 |
20044 |
194.2 |
-20.2 |
0.053 |
0 |
0 |
0 |
0.273 |
30 |
|
[CLF]A:1498 |
12 |
1 |
469 |
f |
A |
x,y,z |
1_555 |
31 |
11 |
20070 |
192.1 |
-20.3 |
0.047 |
0 |
0 |
0 |
0.273 |
| Average: |
193.1 |
-20.2 |
0.050 |
0 |
0 |
0 |
0.273 |
| 19 |
31 |
|
[CLF]D:3498 |
13 |
1 |
474 |
◊ |
D |
x,y,z |
1_555 |
29 |
11 |
24404 |
179.2 |
-18.2 |
0.094 |
0 |
0 |
0 |
0.126 |
32 |
|
[CLF]A:1498 |
13 |
1 |
469 |
◊ |
B |
x,y,z |
1_555 |
28 |
12 |
24449 |
177.7 |
-18.0 |
0.092 |
0 |
0 |
0 |
0.126 |
| Average: |
178.5 |
-18.1 |
0.093 |
0 |
0 |
0 |
0.126 |
| 20 |
33 |
|
D |
18 |
5 |
24404 |
◊ |
E |
x-1,y,z |
1_455 |
15 |
4 |
12310 |
139.3 |
-0.8 |
0.389 |
0 |
0 |
0 |
0.000 |
34 |
|
G |
18 |
5 |
12345 |
◊ |
B |
x-1,y,z |
1_455 |
15 |
5 |
24449 |
119.8 |
-1.0 |
0.435 |
1 |
0 |
0 |
0.000 |
| Average: |
129.5 |
-0.9 |
0.412 |
1 |
0 |
0 |
0.000 |
| 21 |
35 |
|
G |
14 |
7 |
12345 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
14 |
5 |
24404 |
129.7 |
0.1 |
0.612 |
0 |
1 |
0 |
0.000 |
| 22 |
36 |
|
G |
18 |
11 |
12345 |
◊ |
E |
x-1,y-1,z |
1_445 |
16 |
9 |
12310 |
116.7 |
1.3 |
0.693 |
1 |
2 |
0 |
0.000 |
| 23 |
37 |
|
[ATP]G:7292 |
15 |
1 |
627 |
◊ |
H |
x,y,z |
1_555 |
14 |
4 |
12358 |
113.7 |
-2.1 |
0.252 |
3 |
0 |
0 |
0.048 |
38 |
|
[ATP]E:5292 |
12 |
1 |
629 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
12230 |
87.5 |
-0.5 |
0.340 |
1 |
0 |
0 |
0.048 |
| Average: |
100.6 |
-1.3 |
0.296 |
2 |
0 |
0 |
0.048 |
| 24 |
39 |
|
[SF4]F:5290 |
8 |
1 |
311 |
f |
F |
x,y,z |
1_555 |
16 |
9 |
12230 |
103.4 |
-9.2 |
0.000 |
2 |
0 |
0 |
0.144 |
40 |
|
[SF4]G:7290 |
8 |
1 |
310 |
f |
H |
x,y,z |
1_555 |
15 |
9 |
12358 |
100.8 |
-8.9 |
0.000 |
2 |
0 |
0 |
0.144 |
| Average: |
102.1 |
-9.1 |
0.000 |
2 |
0 |
0 |
0.144 |
| 25 |
41 |
|
[SF4]F:5290 |
8 |
1 |
311 |
◊ |
E |
x,y,z |
1_555 |
15 |
9 |
12310 |
100.1 |
-8.9 |
0.000 |
2 |
0 |
0 |
0.140 |
42 |
|
[SF4]G:7290 |
8 |
1 |
310 |
◊ |
G |
x,y,z |
1_555 |
16 |
9 |
12345 |
98.9 |
-8.9 |
0.000 |
2 |
0 |
0 |
0.140 |
| Average: |
99.5 |
-8.9 |
0.000 |
2 |
0 |
0 |
0.140 |
| 26 |
43 |
|
[ATP]H:8292 |
13 |
1 |
627 |
◊ |
G |
x,y,z |
1_555 |
13 |
4 |
12345 |
87.9 |
-0.5 |
0.448 |
0 |
0 |
0 |
0.018 |
44 |
|
[ATP]F:6292 |
11 |
1 |
632 |
◊ |
E |
x,y,z |
1_555 |
12 |
4 |
12310 |
82.6 |
-1.3 |
0.228 |
0 |
0 |
0 |
0.018 |
| Average: |
85.3 |
-0.9 |
0.338 |
0 |
0 |
0 |
0.018 |
| 27 |
45 |
|
[CFM]C:3496 |
7 |
1 |
500 |
f |
[HCA]C:3494 |
x,y,z |
1_555 |
8 |
1 |
353 |
70.5 |
-3.8 |
0.436 |
0 |
0 |
0 |
0.052 |
46 |
|
[CFM]A:1496 |
7 |
1 |
497 |
f |
[HCA]A:1494 |
x,y,z |
1_555 |
6 |
1 |
356 |
65.4 |
-3.9 |
0.409 |
0 |
0 |
0 |
0.052 |
| Average: |
67.9 |
-3.8 |
0.423 |
0 |
0 |
0 |
0.052 |
| 28 |
47 |
|
[MG]H:293 |
1 |
1 |
98 |
f |
G |
x,y,z |
1_555 |
13 |
6 |
12345 |
48.3 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.171 |
48 |
|
[MG]F:293 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
16 |
6 |
12230 |
42.9 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.171 |
49 |
|
[MG]G:293 |
1 |
1 |
98 |
f |
H |
x,y,z |
1_555 |
16 |
7 |
12358 |
42.6 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.171 |
50 |
|
[MG]E:293 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
12 |
7 |
12310 |
42.6 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.171 |
| Average: |
44.1 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.171 |
| 29 |
51 |
|
[HCA]A:1494 |
7 |
1 |
356 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
24449 |
43.7 |
1.1 |
0.576 |
0 |
0 |
0 |
0.000 |
52 |
|
[HCA]C:3494 |
7 |
1 |
353 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
24404 |
36.9 |
0.8 |
0.543 |
0 |
0 |
0 |
0.000 |
| Average: |
40.3 |
0.9 |
0.560 |
0 |
0 |
0 |
0.000 |
| 30 |
53 |
|
[SF4]F:5290 |
4 |
1 |
311 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
24449 |
41.2 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.031 |
54 |
|
[SF4]G:7290 |
4 |
1 |
310 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
24404 |
39.7 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.031 |
| Average: |
40.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.031 |
| 31 |
55 |
|
[SF4]G:7290 |
4 |
1 |
310 |
◊ |
C |
x,y,z |
1_555 |
11 |
2 |
20044 |
37.1 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.016 |
56 |
|
[SF4]F:5290 |
4 |
1 |
311 |
◊ |
A |
x,y,z |
1_555 |
8 |
2 |
20070 |
32.4 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.016 |
| Average: |
34.7 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.016 |
| 32 |
57 |
|
[CA]D:4492 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
24404 |
34.0 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.209 |
58 |
|
[CA]B:2492 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
24449 |
29.6 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.209 |
| Average: |
31.8 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.209 |
| 33 |
59 |
|
[ATP]F:6292 |
7 |
1 |
632 |
f |
[MG]F:293 |
x,y,z |
1_555 |
1 |
1 |
98 |
33.9 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.115 |
60 |
|
[ATP]H:8292 |
9 |
1 |
627 |
f |
[MG]G:293 |
x,y,z |
1_555 |
1 |
1 |
98 |
33.9 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.115 |
61 |
|
[ATP]E:5292 |
9 |
1 |
629 |
f |
[MG]E:293 |
x,y,z |
1_555 |
1 |
1 |
98 |
31.9 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.115 |
62 |
|
[ATP]G:7292 |
6 |
1 |
627 |
f |
[MG]H:293 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.4 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.115 |
| Average: |
32.0 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.115 |
| 34 |
63 |
|
[CA]D:4492 |
1 |
1 |
85 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
24449 |
27.6 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.148 |
64 |
|
[CA]B:2492 |
1 |
1 |
85 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
24404 |
25.0 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.148 |
| Average: |
26.3 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.148 |
| 35 |
65 |
|
D |
3 |
1 |
24404 |
◊ |
B |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
1 |
24449 |
25.0 |
0.4 |
0.804 |
0 |
0 |
0 |
0.000 |
| 36 |
66 |
|
B |
5 |
3 |
24449 |
◊ |
E |
x-1/2,-y+3/2,-z |
4_465 |
3 |
1 |
12310 |
21.6 |
-0.2 |
0.518 |
0 |
0 |
0 |
0.000 |
| 37 |
67 |
|
C |
5 |
2 |
20044 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
3 |
1 |
24449 |
21.0 |
0.4 |
0.602 |
0 |
0 |
0 |
0.000 |
| 38 |
68 |
|
[CA]B:2492 |
1 |
1 |
85 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
20070 |
13.9 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.014 |
69 |
|
[CA]D:4492 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
20044 |
5.2 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.014 |
| Average: |
9.6 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.014 |
| 39 |
70 |
|
A |
2 |
2 |
20070 |
x |
A |
x-1/2,-y+3/2,-z |
4_465 |
3 |
3 |
20070 |
6.4 |
0.1 |
0.670 |
0 |
0 |
0 |
0.000 |
|