## |
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 |
|
A |
70 |
17 |
8239 |
x |
A |
x-1,y,z |
1_455 |
68 |
16 |
8239 |
581.6 |
-2.3 |
0.397 |
7 |
1 |
0 |
0.000 |
2 |
|
B |
69 |
17 |
8520 |
x |
B |
x-1,y,z |
1_455 |
59 |
14 |
8520 |
560.1 |
-1.7 |
0.374 |
5 |
2 |
0 |
0.000 |
Average: |
570.8 |
-2.0 |
0.386 |
6 |
2 |
0 |
0.000 |
2 |
3 |
|
D |
44 |
8 |
1197 |
◊ |
B |
x,y,z |
1_555 |
69 |
19 |
8520 |
513.6 |
0.1 |
0.461 |
9 |
7 |
0 |
0.000 |
4 |
|
C |
47 |
8 |
1187 |
◊ |
A |
x,y,z |
1_555 |
69 |
19 |
8239 |
508.4 |
-0.1 |
0.444 |
8 |
6 |
0 |
0.000 |
Average: |
511.0 |
-0.0 |
0.453 |
9 |
7 |
0 |
0.000 |
3 |
5 |
|
B |
47 |
17 |
8520 |
◊ |
A |
x,y,z |
1_555 |
55 |
21 |
8239 |
416.3 |
-2.1 |
0.381 |
1 |
0 |
0 |
0.000 |
4 |
6 |
|
B |
33 |
9 |
8520 |
x |
B |
x,y,z-1 |
1_554 |
44 |
14 |
8520 |
362.5 |
-1.6 |
0.386 |
4 |
2 |
0 |
0.000 |
7 |
|
A |
15 |
7 |
8239 |
x |
A |
x,y,z-1 |
1_554 |
15 |
5 |
8239 |
139.8 |
-0.5 |
0.429 |
0 |
2 |
0 |
0.000 |
Average: |
251.2 |
-1.0 |
0.408 |
2 |
2 |
0 |
0.000 |
5 |
8 |
|
A |
33 |
10 |
8239 |
◊ |
B |
x-1,y+1,z |
1_465 |
33 |
11 |
8520 |
258.8 |
-1.8 |
0.352 |
3 |
2 |
0 |
0.000 |
9 |
|
B |
22 |
9 |
8520 |
◊ |
A |
x,y-1,z |
1_545 |
25 |
8 |
8239 |
205.2 |
-0.5 |
0.494 |
2 |
2 |
0 |
0.000 |
Average: |
232.0 |
-1.2 |
0.423 |
3 |
2 |
0 |
0.000 |
6 |
10 |
|
A |
32 |
10 |
8239 |
◊ |
B |
x-1,y+1,z-1 |
1_464 |
27 |
11 |
8520 |
239.3 |
2.5 |
0.786 |
4 |
2 |
0 |
0.000 |
11 |
|
B |
34 |
10 |
8520 |
◊ |
A |
x,y-1,z+1 |
1_546 |
23 |
9 |
8239 |
205.5 |
1.1 |
0.662 |
2 |
1 |
0 |
0.000 |
Average: |
222.4 |
1.8 |
0.724 |
3 |
2 |
0 |
0.000 |
7 |
12 |
|
A |
14 |
6 |
8239 |
◊ |
B |
x,y,z-1 |
1_554 |
14 |
6 |
8520 |
153.4 |
-3.1 |
0.094 |
0 |
0 |
0 |
0.000 |
8 |
13 |
|
[4XP]C:100 |
12 |
1 |
415 |
cf |
C |
x,y,z |
1_555 |
11 |
6 |
1187 |
126.7 |
0.8 |
0.113 |
0 |
0 |
0 |
0.000 |
14 |
|
[4XP]D:100 |
12 |
1 |
415 |
cf |
D |
x,y,z |
1_555 |
10 |
5 |
1197 |
123.7 |
0.8 |
0.107 |
0 |
0 |
0 |
0.000 |
Average: |
125.2 |
0.8 |
0.110 |
0 |
0 |
0 |
0.000 |
9 |
15 |
|
A |
15 |
4 |
8239 |
◊ |
[4XP]D:100 |
x-1,y+1,z-1 |
1_464 |
12 |
1 |
415 |
104.3 |
3.5 |
0.334 |
0 |
0 |
0 |
0.000 |
16 |
|
B |
15 |
4 |
8520 |
◊ |
[4XP]C:100 |
x,y-1,z+1 |
1_546 |
11 |
1 |
415 |
103.4 |
2.5 |
0.303 |
0 |
0 |
0 |
0.000 |
Average: |
103.9 |
3.0 |
0.319 |
0 |
0 |
0 |
0.000 |
10 |
17 |
|
A |
10 |
4 |
8239 |
◊ |
D |
x-1,y+1,z |
1_465 |
11 |
3 |
1197 |
98.6 |
-0.9 |
0.328 |
1 |
0 |
0 |
0.000 |
18 |
|
B |
11 |
4 |
8520 |
◊ |
C |
x,y-1,z |
1_545 |
9 |
3 |
1187 |
81.8 |
-0.1 |
0.496 |
2 |
0 |
0 |
0.000 |
Average: |
90.2 |
-0.5 |
0.412 |
2 |
0 |
0 |
0.000 |
11 |
19 |
|
[DMS]A:704 |
4 |
1 |
205 |
◊ |
A |
x,y,z |
1_555 |
18 |
6 |
8239 |
97.5 |
1.9 |
0.416 |
0 |
0 |
0 |
0.000 |
12 |
20 |
|
[SO4]B:701 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
8520 |
86.8 |
-12.2 |
0.716 |
3 |
0 |
0 |
0.037 |
13 |
21 |
|
[DMS]B:705 |
3 |
1 |
206 |
◊ |
B |
x-1,y,z |
1_455 |
14 |
6 |
8520 |
84.7 |
2.8 |
0.553 |
0 |
0 |
0 |
0.000 |
14 |
22 |
|
B |
14 |
4 |
8520 |
◊ |
C |
x,y-1,z+1 |
1_546 |
11 |
5 |
1187 |
84.2 |
0.5 |
0.537 |
1 |
0 |
0 |
0.000 |
23 |
|
A |
11 |
4 |
8239 |
◊ |
D |
x-1,y+1,z-1 |
1_464 |
9 |
4 |
1197 |
83.8 |
0.5 |
0.525 |
0 |
0 |
0 |
0.000 |
Average: |
84.0 |
0.5 |
0.531 |
1 |
0 |
0 |
0.000 |
15 |
24 |
|
[SO4]B:703 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
16 |
6 |
8520 |
81.4 |
-12.4 |
0.656 |
3 |
0 |
0 |
0.037 |
16 |
25 |
|
[SO4]B:702 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
8520 |
80.2 |
-10.3 |
0.840 |
2 |
0 |
0 |
0.030 |
17 |
26 |
|
[SO4]A:702 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
8239 |
79.5 |
-10.7 |
0.862 |
1 |
0 |
0 |
0.033 |
18 |
27 |
|
[SO4]A:703 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
8239 |
73.0 |
-10.8 |
0.712 |
3 |
0 |
0 |
0.036 |
19 |
28 |
|
[SO4]A:701 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
8239 |
72.9 |
-9.9 |
0.762 |
2 |
0 |
0 |
0.032 |
20 |
29 |
|
[4XP]D:100 |
11 |
1 |
415 |
◊ |
B |
x,y,z |
1_555 |
8 |
2 |
8520 |
69.2 |
0.8 |
0.145 |
0 |
0 |
0 |
0.000 |
30 |
|
[4XP]C:100 |
11 |
1 |
415 |
◊ |
A |
x,y,z |
1_555 |
8 |
2 |
8239 |
66.7 |
0.7 |
0.142 |
0 |
0 |
0 |
0.000 |
Average: |
68.0 |
0.8 |
0.144 |
0 |
0 |
0 |
0.000 |
21 |
31 |
|
[DMS]B:704 |
4 |
1 |
206 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
8520 |
67.3 |
1.7 |
0.425 |
2 |
0 |
0 |
0.000 |
22 |
32 |
|
[SO4]B:702 |
4 |
1 |
186 |
◊ |
B |
x-1,y,z |
1_455 |
6 |
2 |
8520 |
63.9 |
-7.4 |
0.926 |
2 |
0 |
0 |
0.000 |
23 |
33 |
|
[ACE]D:0 |
3 |
1 |
171 |
cf |
D |
x,y,z |
1_555 |
6 |
2 |
1197 |
60.7 |
-0.0 |
0.728 |
1 |
0 |
0 |
0.000 |
24 |
34 |
|
C |
6 |
2 |
1187 |
◊ |
B |
x-1,y+1,z-1 |
1_464 |
8 |
4 |
8520 |
58.1 |
0.9 |
0.535 |
0 |
0 |
0 |
0.000 |
35 |
|
D |
7 |
2 |
1197 |
◊ |
A |
x,y-1,z+1 |
1_546 |
7 |
4 |
8239 |
56.7 |
0.6 |
0.519 |
0 |
0 |
0 |
0.000 |
Average: |
57.4 |
0.8 |
0.527 |
0 |
0 |
0 |
0.000 |
25 |
36 |
|
[SO4]A:702 |
4 |
1 |
187 |
◊ |
A |
x-1,y,z |
1_455 |
4 |
2 |
8239 |
55.3 |
-5.7 |
0.956 |
3 |
0 |
0 |
0.000 |
26 |
37 |
|
[DMS]B:705 |
4 |
1 |
206 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
8520 |
54.3 |
1.1 |
0.355 |
0 |
0 |
0 |
0.000 |
27 |
38 |
|
[SO4]B:701 |
4 |
1 |
187 |
◊ |
A |
x,y-1,z |
1_545 |
10 |
3 |
8239 |
53.9 |
-7.8 |
0.663 |
1 |
0 |
0 |
0.000 |
28 |
39 |
|
[ACE]C:0 |
3 |
1 |
171 |
cf |
C |
x,y,z |
1_555 |
8 |
2 |
1187 |
52.7 |
-0.1 |
0.702 |
1 |
0 |
0 |
0.000 |
29 |
40 |
|
B |
8 |
3 |
8520 |
◊ |
[ACE]C:0 |
x,y-1,z |
1_545 |
2 |
1 |
171 |
52.7 |
-0.9 |
0.643 |
0 |
0 |
0 |
0.000 |
30 |
41 |
|
[DMS]A:704 |
4 |
1 |
205 |
◊ |
B |
x,y,z-1 |
1_554 |
9 |
4 |
8520 |
49.4 |
1.3 |
0.347 |
0 |
0 |
0 |
0.000 |
31 |
42 |
|
[SO4]A:703 |
4 |
1 |
186 |
◊ |
A |
x-1,y,z |
1_455 |
5 |
3 |
8239 |
48.2 |
-5.7 |
0.854 |
1 |
0 |
0 |
0.000 |
32 |
43 |
|
[DMS]B:704 |
3 |
1 |
206 |
f |
B |
x-1,y,z |
1_455 |
8 |
4 |
8520 |
47.4 |
-0.0 |
0.349 |
0 |
0 |
0 |
0.000 |
33 |
44 |
|
[NH2]D:9 |
1 |
1 |
117 |
cf |
D |
x,y,z |
1_555 |
6 |
2 |
1197 |
44.9 |
0.3 |
0.570 |
0 |
0 |
0 |
0.000 |
45 |
|
[NH2]C:9 |
1 |
1 |
117 |
cf |
C |
x,y,z |
1_555 |
5 |
2 |
1187 |
43.5 |
0.3 |
0.567 |
0 |
0 |
0 |
0.000 |
Average: |
44.2 |
0.3 |
0.569 |
0 |
0 |
0 |
0.000 |
34 |
46 |
|
A |
6 |
2 |
8239 |
◊ |
[ACE]D:0 |
x-1,y+1,z |
1_465 |
2 |
1 |
171 |
40.2 |
-0.7 |
0.655 |
0 |
0 |
0 |
0.000 |
35 |
47 |
|
[SO4]B:703 |
4 |
1 |
186 |
◊ |
B |
x-1,y,z |
1_455 |
4 |
2 |
8520 |
37.6 |
-4.6 |
0.889 |
1 |
0 |
0 |
0.000 |
36 |
48 |
|
[SO4]A:701 |
3 |
1 |
187 |
◊ |
B |
x-1,y+1,z |
1_465 |
4 |
2 |
8520 |
36.5 |
-4.6 |
0.879 |
1 |
0 |
0 |
0.000 |
37 |
49 |
|
[4XP]D:100 |
2 |
1 |
415 |
◊ |
A |
x,y-1,z+1 |
1_546 |
2 |
2 |
8239 |
34.5 |
0.0 |
0.265 |
0 |
0 |
0 |
0.000 |
50 |
|
[4XP]C:100 |
1 |
1 |
415 |
◊ |
B |
x-1,y+1,z-1 |
1_464 |
2 |
2 |
8520 |
32.2 |
-0.1 |
0.247 |
0 |
0 |
0 |
0.000 |
Average: |
33.3 |
-0.0 |
0.256 |
0 |
0 |
0 |
0.000 |
38 |
51 |
|
[DMS]A:704 |
3 |
1 |
205 |
f |
B |
x,y,z |
1_555 |
4 |
1 |
8520 |
32.3 |
0.5 |
0.208 |
0 |
0 |
0 |
0.000 |
39 |
52 |
|
[NH2]C:9 |
1 |
1 |
117 |
◊ |
B |
x-1,y+1,z-1 |
1_464 |
4 |
2 |
8520 |
30.6 |
1.2 |
0.947 |
0 |
0 |
0 |
0.000 |
53 |
|
[NH2]D:9 |
1 |
1 |
117 |
◊ |
A |
x,y-1,z+1 |
1_546 |
3 |
1 |
8239 |
27.1 |
0.9 |
0.939 |
0 |
0 |
0 |
0.000 |
Average: |
28.8 |
1.0 |
0.943 |
0 |
0 |
0 |
0.000 |
40 |
54 |
|
[SO4]A:703 |
4 |
1 |
186 |
◊ |
B |
x-1,y+1,z-1 |
1_464 |
5 |
1 |
8520 |
26.4 |
-2.7 |
0.823 |
0 |
0 |
0 |
0.000 |
41 |
55 |
|
[ACE]C:0 |
3 |
1 |
171 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
8239 |
26.3 |
-0.7 |
0.298 |
0 |
0 |
0 |
0.000 |
42 |
56 |
|
[ACE]D:0 |
3 |
1 |
171 |
◊ |
B |
x,y,z |
1_555 |
4 |
1 |
8520 |
26.2 |
-0.7 |
0.445 |
0 |
0 |
0 |
0.000 |
43 |
57 |
|
[SO4]A:702 |
3 |
1 |
187 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
8520 |
24.1 |
-2.5 |
0.911 |
1 |
0 |
0 |
0.000 |
44 |
58 |
|
A |
4 |
2 |
8239 |
◊ |
C |
x-1,y,z |
1_455 |
6 |
2 |
1187 |
23.7 |
0.4 |
0.619 |
0 |
0 |
0 |
0.000 |
59 |
|
B |
5 |
3 |
8520 |
◊ |
D |
x-1,y,z |
1_455 |
4 |
2 |
1197 |
21.4 |
0.3 |
0.613 |
0 |
0 |
0 |
0.000 |
Average: |
22.5 |
0.3 |
0.616 |
0 |
0 |
0 |
0.000 |
45 |
60 |
|
[SO4]B:703 |
1 |
1 |
186 |
◊ |
A |
x,y-1,z+1 |
1_546 |
4 |
1 |
8239 |
23.5 |
-3.1 |
0.691 |
0 |
0 |
0 |
0.000 |
46 |
61 |
|
A |
4 |
2 |
8239 |
◊ |
[4XP]D:100 |
x-1,y+1,z |
1_465 |
2 |
1 |
415 |
23.5 |
0.6 |
0.486 |
0 |
0 |
0 |
0.000 |
62 |
|
B |
1 |
1 |
8520 |
◊ |
[4XP]C:100 |
x,y-1,z |
1_545 |
1 |
1 |
415 |
16.3 |
0.3 |
0.298 |
0 |
0 |
0 |
0.000 |
Average: |
19.9 |
0.5 |
0.392 |
0 |
0 |
0 |
0.000 |
47 |
63 |
|
B |
4 |
2 |
8520 |
◊ |
[ACE]C:0 |
x,y-1,z+1 |
1_546 |
3 |
1 |
171 |
21.8 |
-0.1 |
0.761 |
0 |
0 |
0 |
0.000 |
48 |
64 |
|
[4XP]C:100 |
2 |
1 |
415 |
f |
[NH2]C:9 |
x,y,z |
1_555 |
1 |
1 |
117 |
21.6 |
-0.2 |
0.306 |
0 |
0 |
0 |
0.000 |
65 |
|
[4XP]D:100 |
2 |
1 |
415 |
f |
[NH2]D:9 |
x,y,z |
1_555 |
1 |
1 |
117 |
21.6 |
-0.2 |
0.306 |
0 |
0 |
0 |
0.000 |
Average: |
21.6 |
-0.2 |
0.306 |
0 |
0 |
0 |
0.000 |
49 |
66 |
|
[SO4]A:703 |
2 |
1 |
186 |
◊ |
C |
x-1,y,z |
1_455 |
1 |
1 |
1187 |
15.1 |
-1.5 |
0.846 |
0 |
0 |
0 |
0.000 |
50 |
67 |
|
A |
3 |
2 |
8239 |
◊ |
[ACE]D:0 |
x-1,y+1,z-1 |
1_464 |
3 |
1 |
171 |
14.1 |
-0.1 |
0.801 |
0 |
0 |
0 |
0.000 |
51 |
68 |
|
[SO4]B:703 |
3 |
1 |
186 |
◊ |
D |
x-1,y,z |
1_455 |
3 |
1 |
1197 |
11.6 |
-1.2 |
0.769 |
0 |
0 |
0 |
0.000 |
52 |
69 |
|
[SO4]B:701 |
3 |
1 |
187 |
◊ |
B |
x-1,y,z |
1_455 |
2 |
2 |
8520 |
11.6 |
-1.2 |
0.890 |
0 |
0 |
0 |
0.000 |
53 |
70 |
|
[NH2]D:9 |
1 |
1 |
117 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
8520 |
11.2 |
-0.1 |
0.549 |
0 |
0 |
0 |
0.000 |
71 |
|
[NH2]C:9 |
1 |
1 |
117 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
8239 |
10.8 |
-0.1 |
0.636 |
0 |
0 |
0 |
0.000 |
Average: |
11.0 |
-0.1 |
0.592 |
0 |
0 |
0 |
0.000 |
54 |
72 |
|
B |
2 |
1 |
8520 |
◊ |
[ACE]D:0 |
x-1,y,z |
1_455 |
1 |
1 |
171 |
8.8 |
0.2 |
0.685 |
0 |
0 |
0 |
0.000 |
55 |
73 |
|
[SO4]B:702 |
1 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
8239 |
7.4 |
-0.8 |
0.788 |
0 |
0 |
0 |
0.000 |
56 |
74 |
|
A |
2 |
1 |
8239 |
◊ |
[ACE]C:0 |
x-1,y,z |
1_455 |
1 |
1 |
171 |
5.3 |
0.1 |
0.652 |
0 |
0 |
0 |
0.000 |
57 |
75 |
|
[SO4]A:701 |
1 |
1 |
187 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
1187 |
5.2 |
-0.6 |
0.661 |
0 |
0 |
0 |
0.000 |
58 |
76 |
|
[SO4]B:702 |
1 |
1 |
186 |
◊ |
[SO4]A:702 |
x,y,z |
1_555 |
2 |
1 |
187 |
1.4 |
-0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
|