## |
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 |
260 |
71 |
21690 |
◊ |
A |
x,y,z |
1_555 |
274 |
77 |
30323 |
2487.9 |
-28.3 |
0.071 |
16 |
3 |
0 |
0.620 |
2 |
2 |
|
A |
66 |
14 |
30323 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
67 |
14 |
30323 |
665.6 |
-2.3 |
0.640 |
2 |
4 |
0 |
0.000 |
3 |
3 |
|
A |
46 |
10 |
30323 |
◊ |
A |
-x,y,-z |
2_555 |
46 |
10 |
30323 |
444.9 |
-2.5 |
0.542 |
2 |
0 |
0 |
0.000 |
4 |
4 |
|
[T27]A:601 |
28 |
1 |
604 |
◊ |
A |
x,y,z |
1_555 |
69 |
20 |
30323 |
420.1 |
3.1 |
0.309 |
1 |
0 |
0 |
0.000 |
5 |
5 |
|
A |
44 |
11 |
30323 |
◊ |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
45 |
20 |
21690 |
395.5 |
0.1 |
0.704 |
1 |
0 |
0 |
0.000 |
6 |
6 |
|
A |
46 |
14 |
30323 |
◊ |
B |
x,y-1,z |
1_545 |
41 |
17 |
21690 |
333.8 |
-3.9 |
0.259 |
0 |
2 |
0 |
0.000 |
7 |
7 |
|
A |
28 |
11 |
30323 |
x |
A |
-x+1/2,y-1/2,-z+1 |
4_546 |
25 |
9 |
30323 |
265.9 |
1.9 |
0.726 |
1 |
4 |
0 |
0.000 |
8 |
8 |
|
A |
33 |
14 |
30323 |
◊ |
B |
-x+1/2,y-1/2,-z |
4_545 |
28 |
9 |
21690 |
258.8 |
2.9 |
0.900 |
1 |
3 |
0 |
0.000 |
9 |
9 |
|
B |
24 |
8 |
21690 |
x |
B |
-x+1/2,y-1/2,-z |
4_545 |
28 |
7 |
21690 |
227.3 |
0.1 |
0.668 |
0 |
2 |
0 |
0.000 |
10 |
10 |
|
[PYZ]B:508 |
6 |
1 |
247 |
f |
B |
x,y,z |
1_555 |
29 |
10 |
21690 |
167.1 |
2.3 |
0.418 |
0 |
0 |
0 |
0.000 |
11 |
11 |
|
[PYZ]B:509 |
6 |
1 |
244 |
f |
B |
x,y,z |
1_555 |
26 |
13 |
21690 |
157.8 |
3.2 |
0.535 |
2 |
0 |
0 |
0.000 |
12 |
12 |
|
[PYZ]B:510 |
6 |
1 |
246 |
f |
B |
x,y,z |
1_555 |
22 |
8 |
21690 |
150.3 |
1.6 |
0.327 |
0 |
0 |
0 |
0.000 |
13 |
13 |
|
[PYZ]B:511 |
6 |
1 |
246 |
f |
B |
x,y,z |
1_555 |
19 |
7 |
21690 |
145.6 |
2.3 |
0.405 |
1 |
0 |
0 |
0.000 |
14 |
14 |
|
[DMS]B:514 |
4 |
1 |
209 |
f |
B |
x,y,z |
1_555 |
19 |
11 |
21690 |
140.9 |
2.3 |
0.419 |
0 |
0 |
0 |
0.000 |
15 |
15 |
|
[PYZ]A:617 |
6 |
1 |
242 |
◊ |
A |
x,y,z |
1_555 |
21 |
7 |
30323 |
139.5 |
1.5 |
0.331 |
0 |
0 |
0 |
0.000 |
16 |
16 |
|
[DMS]A:619 |
4 |
1 |
210 |
f |
A |
x,y,z |
1_555 |
22 |
11 |
30323 |
127.7 |
3.2 |
0.566 |
0 |
0 |
0 |
0.000 |
17 |
17 |
|
[DMS]B:513 |
4 |
1 |
210 |
◊ |
B |
x,y,z |
1_555 |
16 |
8 |
21690 |
118.1 |
2.3 |
0.466 |
0 |
0 |
0 |
0.000 |
18 |
18 |
|
[PYZ]A:618 |
6 |
1 |
246 |
f |
A |
x,y,z |
1_555 |
27 |
10 |
30323 |
117.3 |
1.4 |
0.239 |
0 |
0 |
0 |
0.000 |
19 |
19 |
|
[EDO]A:605 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
24 |
9 |
30323 |
117.1 |
4.0 |
0.691 |
1 |
0 |
0 |
0.000 |
20 |
20 |
|
[EDO]B:502 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
20 |
6 |
21690 |
115.6 |
3.3 |
0.454 |
1 |
0 |
0 |
0.000 |
21 |
21 |
|
[DMS]B:515 |
4 |
1 |
210 |
◊ |
B |
x,y,z |
1_555 |
22 |
10 |
21690 |
114.7 |
2.2 |
0.513 |
0 |
0 |
0 |
0.000 |
22 |
22 |
|
[EDO]A:606 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
18 |
6 |
30323 |
111.6 |
3.3 |
0.614 |
1 |
0 |
0 |
0.000 |
23 |
23 |
|
[EDO]B:503 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
18 |
11 |
21690 |
108.8 |
3.0 |
0.452 |
0 |
0 |
0 |
0.000 |
24 |
24 |
|
[SO4]A:603 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
7 |
30323 |
100.9 |
-15.8 |
0.779 |
3 |
0 |
0 |
0.297 |
25 |
25 |
|
[IOD]A:609 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
21 |
8 |
30323 |
96.6 |
-0.1 |
0.779 |
0 |
0 |
0 |
0.001 |
26 |
26 |
|
[SO4]A:604 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
5 |
30323 |
93.5 |
-13.3 |
0.703 |
1 |
0 |
0 |
0.238 |
27 |
27 |
|
[IOD]A:612 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
30323 |
91.8 |
-0.1 |
0.740 |
0 |
0 |
0 |
0.003 |
28 |
28 |
|
[IOD]A:610 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
22 |
8 |
30323 |
88.6 |
-0.1 |
0.782 |
0 |
0 |
0 |
0.003 |
29 |
|
[IOD]A:615 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
16 |
10 |
30323 |
70.8 |
0.1 |
0.805 |
0 |
0 |
0 |
0.003 |
30 |
|
[IOD]A:613 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
23 |
10 |
30323 |
69.6 |
-0.2 |
0.771 |
0 |
0 |
0 |
0.003 |
Average: |
76.3 |
-0.0 |
0.786 |
0 |
0 |
0 |
0.003 |
29 |
31 |
|
[IOD]A:611 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
18 |
7 |
30323 |
88.5 |
-0.1 |
0.757 |
0 |
0 |
0 |
0.002 |
30 |
32 |
|
[SO4]A:602 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
30323 |
86.3 |
-10.7 |
0.882 |
2 |
0 |
0 |
0.201 |
31 |
33 |
|
[SO4]B:501 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
21690 |
84.1 |
-10.9 |
0.870 |
1 |
0 |
0 |
0.196 |
32 |
34 |
|
[DMS]B:512 |
4 |
1 |
208 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
21690 |
82.6 |
1.2 |
0.443 |
1 |
0 |
0 |
0.000 |
33 |
35 |
|
[IOD]A:608 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
30323 |
79.7 |
-0.4 |
0.673 |
0 |
0 |
0 |
0.007 |
34 |
36 |
|
[IOD]A:607 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
12 |
8 |
30323 |
77.7 |
0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
35 |
37 |
|
[DMS]B:512 |
3 |
1 |
208 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
30323 |
77.6 |
2.3 |
0.460 |
0 |
0 |
0 |
0.000 |
36 |
38 |
|
[IOD]B:507 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
17 |
9 |
21690 |
77.6 |
-0.6 |
0.616 |
0 |
0 |
0 |
0.010 |
37 |
39 |
|
[IOD]B:506 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
18 |
8 |
21690 |
75.1 |
-0.4 |
0.659 |
0 |
0 |
0 |
0.012 |
40 |
|
[IOD]B:504 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
21690 |
71.3 |
-0.3 |
0.631 |
0 |
0 |
0 |
0.012 |
Average: |
73.2 |
-0.4 |
0.645 |
0 |
0 |
0 |
0.012 |
38 |
41 |
|
[IOD]A:614 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
22 |
10 |
30323 |
71.5 |
-0.1 |
0.784 |
0 |
0 |
0 |
0.001 |
39 |
42 |
|
[IOD]A:616 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
18 |
7 |
30323 |
69.3 |
0.1 |
0.799 |
0 |
0 |
0 |
0.000 |
40 |
43 |
|
[SO4]B:501 |
5 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
30323 |
69.0 |
-8.9 |
0.850 |
0 |
0 |
0 |
0.154 |
41 |
44 |
|
[IOD]B:505 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
21690 |
68.4 |
-0.3 |
0.648 |
0 |
0 |
0 |
0.006 |
42 |
45 |
|
[PYZ]A:617 |
6 |
1 |
242 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
21690 |
59.0 |
-0.0 |
0.038 |
0 |
0 |
0 |
0.000 |
43 |
46 |
|
[DMS]B:515 |
4 |
1 |
210 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
30323 |
55.0 |
1.0 |
0.339 |
0 |
0 |
0 |
0.000 |
44 |
47 |
|
[DMS]B:513 |
3 |
1 |
210 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
30323 |
50.9 |
0.4 |
0.259 |
0 |
0 |
0 |
0.000 |
45 |
48 |
|
[T27]A:601 |
5 |
1 |
604 |
f |
B |
x,y,z |
1_555 |
7 |
1 |
21690 |
50.4 |
1.4 |
0.540 |
0 |
0 |
0 |
0.000 |
46 |
49 |
|
B |
4 |
2 |
21690 |
◊ |
B |
-x+1,y,-z+1 |
2_656 |
4 |
2 |
21690 |
35.2 |
-0.9 |
0.267 |
0 |
0 |
0 |
0.000 |
47 |
50 |
|
[PYZ]B:511 |
1 |
1 |
246 |
f |
[PYZ]B:508 |
x,y,z |
1_555 |
3 |
1 |
247 |
30.7 |
0.8 |
0.180 |
0 |
0 |
0 |
0.000 |
48 |
51 |
|
[EDO]A:606 |
2 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
3 |
2 |
21690 |
27.3 |
0.1 |
0.466 |
0 |
0 |
0 |
0.000 |
49 |
52 |
|
[IOD]A:615 |
1 |
1 |
144 |
f |
[IOD]A:614 |
x,y,z |
1_555 |
1 |
1 |
144 |
26.4 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
50 |
53 |
|
[IOD]A:616 |
1 |
1 |
144 |
f |
[IOD]A:613 |
x,y,z |
1_555 |
1 |
1 |
144 |
24.8 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
51 |
54 |
|
[IOD]B:507 |
1 |
1 |
144 |
f |
[IOD]B:506 |
x,y,z |
1_555 |
1 |
1 |
144 |
24.5 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
52 |
55 |
|
[IOD]A:614 |
1 |
1 |
144 |
f |
[IOD]A:613 |
x,y,z |
1_555 |
1 |
1 |
144 |
21.5 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
53 |
56 |
|
[IOD]A:610 |
1 |
1 |
144 |
f |
[IOD]A:608 |
x,y,z |
1_555 |
1 |
1 |
144 |
16.7 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
54 |
57 |
|
[IOD]A:608 |
1 |
1 |
144 |
◊ |
A |
-x,y,-z |
2_555 |
1 |
1 |
30323 |
16.3 |
0.2 |
0.940 |
0 |
0 |
0 |
0.000 |
55 |
58 |
|
[IOD]B:506 |
1 |
1 |
144 |
f |
[IOD]B:504 |
x,y,z |
1_555 |
1 |
1 |
144 |
15.5 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
56 |
59 |
|
[IOD]B:507 |
1 |
1 |
144 |
f |
[IOD]B:504 |
x,y,z |
1_555 |
1 |
1 |
144 |
15.3 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
57 |
60 |
|
A |
2 |
1 |
30323 |
x |
A |
-x+1/2,y-1/2,-z |
4_545 |
2 |
1 |
30323 |
9.9 |
-0.1 |
0.521 |
0 |
0 |
0 |
0.000 |
58 |
61 |
|
[IOD]A:615 |
1 |
1 |
144 |
f |
[IOD]A:613 |
x,y,z |
1_555 |
1 |
1 |
144 |
6.6 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
59 |
62 |
|
[IOD]A:616 |
1 |
1 |
144 |
f |
[IOD]A:614 |
x,y,z |
1_555 |
1 |
1 |
144 |
3.4 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
60 |
63 |
|
[IOD]A:616 |
1 |
1 |
144 |
f |
[IOD]A:610 |
x,y,z |
1_555 |
1 |
1 |
144 |
1.0 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
|