## |
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 |
190 |
51 |
13490 |
◊ |
A |
x,y,z |
1_555 |
187 |
50 |
13301 |
1782.5 |
-26.1 |
0.015 |
19 |
7 |
0 |
0.200 |
2 |
|
D |
184 |
49 |
13331 |
◊ |
C |
x,y,z |
1_555 |
184 |
48 |
13260 |
1749.2 |
-25.4 |
0.032 |
20 |
7 |
0 |
0.200 |
Average: |
1765.9 |
-25.7 |
0.023 |
20 |
7 |
0 |
0.200 |
2 |
3 |
|
C |
64 |
17 |
13260 |
◊ |
B |
x,y,z |
1_555 |
64 |
24 |
13490 |
611.2 |
1.0 |
0.633 |
5 |
0 |
0 |
0.000 |
4 |
|
D |
66 |
24 |
13331 |
◊ |
A |
x,y,z |
1_555 |
61 |
17 |
13301 |
601.1 |
1.1 |
0.698 |
6 |
1 |
0 |
0.000 |
Average: |
606.2 |
1.1 |
0.665 |
6 |
1 |
0 |
0.000 |
3 |
5 |
|
B |
62 |
20 |
13490 |
◊ |
A |
-x+1,y-1/2,-z+1/2 |
3_645 |
51 |
20 |
13301 |
507.2 |
-2.9 |
0.487 |
5 |
2 |
0 |
0.000 |
4 |
6 |
|
C |
55 |
20 |
13260 |
◊ |
A |
-x+3/2,-y,z-1/2 |
2_654 |
54 |
14 |
13301 |
506.1 |
-4.8 |
0.347 |
5 |
6 |
0 |
0.000 |
5 |
7 |
|
B |
36 |
11 |
13490 |
◊ |
D |
-x+2,y-1/2,-z+1/2 |
3_745 |
48 |
12 |
13331 |
368.8 |
-1.1 |
0.490 |
4 |
5 |
0 |
0.000 |
6 |
8 |
|
D |
21 |
6 |
13331 |
x |
D |
x-1,y,z |
1_455 |
21 |
8 |
13331 |
211.8 |
1.1 |
0.798 |
3 |
4 |
0 |
0.000 |
7 |
9 |
|
B |
20 |
7 |
13490 |
◊ |
D |
-x+1,y-1/2,-z+1/2 |
3_645 |
18 |
7 |
13331 |
180.9 |
1.6 |
0.833 |
2 |
4 |
0 |
0.000 |
8 |
10 |
|
B |
20 |
7 |
13490 |
x |
B |
x-1,y,z |
1_455 |
17 |
6 |
13490 |
153.1 |
3.3 |
0.919 |
1 |
6 |
0 |
0.000 |
9 |
11 |
|
[K]D:402 |
1 |
1 |
216 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
13331 |
108.3 |
-108.2 |
0.000 |
0 |
0 |
0 |
0.550 |
12 |
|
[K]C:402 |
1 |
1 |
216 |
f |
C |
x,y,z |
1_555 |
3 |
3 |
13260 |
107.9 |
-107.7 |
0.000 |
0 |
0 |
0 |
0.550 |
Average: |
108.1 |
-107.9 |
0.000 |
0 |
0 |
0 |
0.550 |
10 |
13 |
|
[SO4]B:401 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
27 |
13 |
13490 |
105.5 |
-19.2 |
0.458 |
4 |
0 |
0 |
0.237 |
14 |
|
[SO4]A:401 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
26 |
13 |
13301 |
103.9 |
-19.0 |
0.456 |
5 |
0 |
0 |
0.237 |
Average: |
104.7 |
-19.1 |
0.457 |
5 |
0 |
0 |
0.237 |
11 |
15 |
|
[SO4]C:401 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
23 |
13 |
13260 |
103.1 |
-19.1 |
0.480 |
5 |
0 |
0 |
0.054 |
12 |
16 |
|
[SO4]D:401 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
25 |
13 |
13331 |
103.1 |
-19.0 |
0.488 |
5 |
0 |
0 |
0.054 |
13 |
17 |
|
B |
16 |
5 |
13490 |
◊ |
A |
-x+2,y-1/2,-z+1/2 |
3_745 |
13 |
4 |
13301 |
98.7 |
-0.5 |
0.504 |
0 |
0 |
0 |
0.000 |
14 |
18 |
|
B |
12 |
5 |
13490 |
◊ |
C |
x-1/2,-y-1/2,-z |
4_445 |
13 |
6 |
13260 |
95.3 |
0.6 |
0.640 |
0 |
0 |
0 |
0.000 |
15 |
19 |
|
[IOD]B:347 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
13 |
9 |
13490 |
93.8 |
0.1 |
0.765 |
0 |
0 |
0 |
0.000 |
20 |
|
[IOD]C:348 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
14 |
9 |
13260 |
89.1 |
-0.0 |
0.763 |
0 |
0 |
0 |
0.000 |
21 |
|
[IOD]A:347 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
12 |
8 |
13301 |
89.1 |
-0.1 |
0.694 |
0 |
0 |
0 |
0.000 |
22 |
|
[IOD]D:349 |
1 |
1 |
144 |
f |
D |
x,y,z |
1_555 |
13 |
9 |
13331 |
86.7 |
-0.2 |
0.701 |
0 |
0 |
0 |
0.000 |
Average: |
89.7 |
-0.1 |
0.731 |
0 |
0 |
0 |
0.001 |
16 |
23 |
|
A |
10 |
5 |
13301 |
◊ |
B |
x-1,y,z |
1_455 |
11 |
5 |
13490 |
92.5 |
-0.3 |
0.571 |
1 |
2 |
0 |
0.000 |
17 |
24 |
|
[SO4]B:403 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
13490 |
90.0 |
-12.6 |
0.854 |
4 |
0 |
0 |
0.081 |
18 |
25 |
|
[IOD]B:350 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
17 |
8 |
13490 |
88.2 |
0.9 |
0.893 |
0 |
0 |
0 |
0.000 |
19 |
26 |
|
[IOD]D:346 |
1 |
1 |
144 |
f |
D |
x,y,z |
1_555 |
20 |
9 |
13331 |
87.1 |
0.0 |
0.787 |
0 |
0 |
0 |
0.000 |
27 |
|
[IOD]C:343 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
21 |
9 |
13260 |
85.8 |
0.1 |
0.823 |
0 |
0 |
0 |
0.000 |
28 |
|
[IOD]B:344 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
20 |
10 |
13490 |
85.8 |
0.2 |
0.795 |
0 |
0 |
0 |
0.000 |
29 |
|
[IOD]A:343 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
20 |
9 |
13301 |
83.7 |
0.1 |
0.782 |
0 |
0 |
0 |
0.000 |
Average: |
85.6 |
0.1 |
0.797 |
0 |
0 |
0 |
0.000 |
20 |
30 |
|
[IOD]D:345 |
1 |
1 |
144 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
13331 |
86.0 |
-0.5 |
0.621 |
0 |
0 |
0 |
0.006 |
31 |
|
[IOD]A:344 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
16 |
6 |
13301 |
85.5 |
-0.6 |
0.604 |
0 |
0 |
0 |
0.006 |
32 |
|
[IOD]C:346 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
16 |
6 |
13260 |
85.0 |
-0.5 |
0.670 |
0 |
0 |
0 |
0.006 |
33 |
|
[IOD]B:346 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
13490 |
81.3 |
-0.4 |
0.631 |
0 |
0 |
0 |
0.006 |
Average: |
84.4 |
-0.5 |
0.632 |
0 |
0 |
0 |
0.006 |
21 |
34 |
|
[IOD]B:345 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
13490 |
85.7 |
-0.3 |
0.688 |
0 |
0 |
0 |
0.000 |
35 |
|
[IOD]D:344 |
1 |
1 |
144 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
13331 |
85.4 |
-0.2 |
0.716 |
0 |
0 |
0 |
0.000 |
36 |
|
[IOD]A:348 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
13301 |
85.0 |
0.3 |
0.809 |
0 |
0 |
0 |
0.000 |
37 |
|
[IOD]C:344 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
14 |
6 |
13260 |
84.7 |
-0.2 |
0.733 |
0 |
0 |
0 |
0.000 |
Average: |
85.2 |
-0.1 |
0.736 |
0 |
0 |
0 |
0.001 |
22 |
38 |
|
[IOD]B:342 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
13490 |
82.6 |
-0.1 |
0.731 |
0 |
0 |
0 |
0.002 |
39 |
|
[IOD]D:348 |
1 |
1 |
144 |
f |
D |
x,y,z |
1_555 |
14 |
4 |
13331 |
74.1 |
-0.1 |
0.745 |
0 |
0 |
0 |
0.002 |
40 |
|
[IOD]C:347 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
13260 |
61.0 |
-0.6 |
0.572 |
0 |
0 |
0 |
0.002 |
Average: |
72.6 |
-0.3 |
0.683 |
0 |
0 |
0 |
0.002 |
23 |
41 |
|
[IOD]C:345 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
13260 |
82.1 |
-0.2 |
0.758 |
0 |
0 |
0 |
0.004 |
42 |
|
[IOD]D:343 |
1 |
1 |
144 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
13331 |
81.4 |
-0.3 |
0.711 |
0 |
0 |
0 |
0.004 |
43 |
|
[IOD]A:345 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
13301 |
80.3 |
-0.2 |
0.722 |
0 |
0 |
0 |
0.004 |
44 |
|
[IOD]A:346 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
13490 |
79.4 |
-0.5 |
0.639 |
0 |
0 |
0 |
0.004 |
Average: |
80.8 |
-0.3 |
0.708 |
0 |
0 |
0 |
0.004 |
24 |
45 |
|
[IOD]D:350 |
1 |
1 |
144 |
◊ |
D |
x,y,z |
1_555 |
15 |
7 |
13331 |
80.6 |
0.1 |
0.777 |
0 |
0 |
0 |
0.000 |
25 |
46 |
|
[IOD]A:349 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
13301 |
72.9 |
-0.2 |
0.691 |
0 |
0 |
0 |
0.002 |
47 |
|
[IOD]B:348 |
1 |
1 |
144 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
13490 |
71.8 |
-0.2 |
0.717 |
0 |
0 |
0 |
0.002 |
48 |
|
[IOD]C:349 |
1 |
1 |
144 |
◊ |
C |
x,y,z |
1_555 |
16 |
5 |
13260 |
71.0 |
-0.2 |
0.758 |
0 |
0 |
0 |
0.002 |
49 |
|
[IOD]D:347 |
1 |
1 |
144 |
◊ |
D |
x,y,z |
1_555 |
15 |
5 |
13331 |
69.1 |
-0.2 |
0.738 |
0 |
0 |
0 |
0.002 |
Average: |
71.2 |
-0.2 |
0.726 |
0 |
0 |
0 |
0.002 |
26 |
50 |
|
[IOD]A:342 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
13301 |
72.4 |
-0.4 |
0.662 |
0 |
0 |
0 |
0.004 |
51 |
|
[IOD]B:343 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
13490 |
71.7 |
-0.4 |
0.668 |
0 |
0 |
0 |
0.004 |
52 |
|
[IOD]C:342 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
13260 |
71.4 |
-0.4 |
0.697 |
0 |
0 |
0 |
0.004 |
53 |
|
[IOD]D:342 |
1 |
1 |
144 |
f |
D |
x,y,z |
1_555 |
15 |
5 |
13331 |
69.9 |
-0.3 |
0.692 |
0 |
0 |
0 |
0.004 |
Average: |
71.4 |
-0.4 |
0.680 |
0 |
0 |
0 |
0.004 |
27 |
54 |
|
[SO4]D:403 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
13331 |
71.5 |
-9.7 |
0.823 |
1 |
0 |
0 |
0.026 |
28 |
55 |
|
C |
12 |
3 |
13260 |
◊ |
D |
x-1,y,z |
1_455 |
10 |
5 |
13331 |
69.9 |
-1.1 |
0.371 |
0 |
0 |
0 |
0.000 |
29 |
56 |
|
[IOD]B:349 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
8 |
3 |
13490 |
68.8 |
-0.2 |
0.679 |
0 |
0 |
0 |
0.000 |
30 |
57 |
|
[IOD]A:350 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
13 |
4 |
13301 |
61.7 |
-0.1 |
0.740 |
0 |
0 |
0 |
0.000 |
31 |
58 |
|
[IOD]A:346 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
13301 |
44.4 |
0.0 |
0.760 |
0 |
0 |
0 |
0.000 |
59 |
|
[IOD]A:345 |
1 |
1 |
144 |
◊ |
B |
x,y,z |
1_555 |
7 |
4 |
13490 |
43.6 |
-0.1 |
0.731 |
0 |
0 |
0 |
0.000 |
60 |
|
[IOD]D:343 |
1 |
1 |
144 |
◊ |
C |
x,y,z |
1_555 |
8 |
4 |
13260 |
43.0 |
-0.1 |
0.760 |
0 |
0 |
0 |
0.000 |
61 |
|
[IOD]C:345 |
1 |
1 |
144 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
13331 |
42.5 |
0.0 |
0.755 |
0 |
0 |
0 |
0.000 |
Average: |
43.4 |
-0.0 |
0.752 |
0 |
0 |
0 |
0.000 |
32 |
62 |
|
A |
5 |
3 |
13301 |
x |
A |
x-1,y,z |
1_455 |
6 |
4 |
13301 |
40.4 |
-0.8 |
0.320 |
0 |
0 |
0 |
0.000 |
33 |
63 |
|
[ZN]B:400 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
7 |
13490 |
38.1 |
-26.8 |
0.000 |
0 |
0 |
0 |
0.299 |
64 |
|
[ZN]A:400 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
7 |
13301 |
38.0 |
-26.4 |
0.000 |
0 |
0 |
0 |
0.299 |
65 |
|
[ZN]D:400 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
9 |
6 |
13331 |
37.6 |
-26.7 |
0.000 |
0 |
0 |
0 |
0.299 |
66 |
|
[ZN]C:400 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
7 |
13260 |
37.1 |
-26.5 |
0.000 |
0 |
0 |
0 |
0.299 |
Average: |
37.7 |
-26.6 |
0.000 |
0 |
0 |
0 |
0.299 |
34 |
67 |
|
[SO4]B:403 |
3 |
1 |
185 |
◊ |
D |
-x+2,y-1/2,-z+1/2 |
3_745 |
2 |
1 |
13331 |
34.4 |
-3.4 |
0.977 |
1 |
0 |
0 |
0.000 |
35 |
68 |
|
[SO4]A:401 |
4 |
1 |
185 |
f |
[ZN]A:400 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.9 |
-14.8 |
0.000 |
0 |
0 |
0 |
0.165 |
69 |
|
[SO4]D:401 |
3 |
1 |
184 |
f |
[ZN]D:400 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.5 |
-14.7 |
0.000 |
0 |
0 |
0 |
0.165 |
70 |
|
[SO4]B:401 |
3 |
1 |
185 |
f |
[ZN]B:400 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.4 |
-14.5 |
0.000 |
0 |
0 |
0 |
0.165 |
71 |
|
[SO4]C:401 |
4 |
1 |
185 |
f |
[ZN]C:400 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.2 |
-14.4 |
0.000 |
0 |
0 |
0 |
0.165 |
Average: |
27.5 |
-14.6 |
0.000 |
0 |
0 |
0 |
0.165 |
36 |
72 |
|
[IOD]A:349 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
3 |
1 |
13490 |
26.5 |
-0.4 |
0.451 |
0 |
0 |
0 |
0.004 |
73 |
|
[IOD]B:348 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
3 |
1 |
13301 |
26.2 |
-0.4 |
0.457 |
0 |
0 |
0 |
0.004 |
74 |
|
[IOD]D:347 |
1 |
1 |
144 |
f |
C |
x,y,z |
1_555 |
2 |
1 |
13260 |
25.0 |
-0.3 |
0.407 |
0 |
0 |
0 |
0.004 |
75 |
|
[IOD]C:349 |
1 |
1 |
144 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
13331 |
23.0 |
-0.3 |
0.404 |
0 |
0 |
0 |
0.004 |
Average: |
25.2 |
-0.4 |
0.430 |
0 |
0 |
0 |
0.004 |
37 |
76 |
|
D |
3 |
2 |
13331 |
x |
D |
x-1/2,-y+1/2,-z |
4_455 |
3 |
2 |
13331 |
23.7 |
-0.8 |
0.234 |
0 |
0 |
0 |
0.000 |
38 |
77 |
|
C |
5 |
2 |
13260 |
x |
C |
x-1,y,z |
1_455 |
3 |
2 |
13260 |
18.9 |
0.1 |
0.596 |
0 |
0 |
0 |
0.000 |
39 |
78 |
|
C |
2 |
2 |
13260 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
2 |
2 |
13490 |
15.2 |
0.2 |
0.488 |
0 |
0 |
0 |
0.000 |
40 |
79 |
|
[IOD]B:343 |
1 |
1 |
144 |
◊ |
B |
x-1,y,z |
1_455 |
3 |
2 |
13490 |
15.1 |
0.1 |
0.812 |
0 |
0 |
0 |
0.000 |
41 |
80 |
|
[IOD]B:346 |
1 |
1 |
144 |
◊ |
C |
x-1/2,-y-1/2,-z |
4_445 |
1 |
1 |
13260 |
14.8 |
0.2 |
0.943 |
0 |
0 |
0 |
0.000 |
42 |
81 |
|
[IOD]A:350 |
1 |
1 |
144 |
f |
A |
x-1,y,z |
1_455 |
1 |
1 |
13301 |
9.5 |
-0.1 |
0.452 |
0 |
0 |
0 |
0.000 |
43 |
82 |
|
[SO4]D:403 |
2 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
13260 |
8.6 |
-0.9 |
0.846 |
0 |
0 |
0 |
0.002 |
44 |
83 |
|
B |
1 |
1 |
13490 |
◊ |
[IOD]A:350 |
-x+1,y-1/2,-z+1/2 |
3_645 |
1 |
1 |
144 |
6.0 |
0.2 |
0.953 |
0 |
0 |
0 |
0.000 |
45 |
84 |
|
[SO4]B:403 |
1 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
13301 |
5.6 |
-0.6 |
0.754 |
0 |
0 |
0 |
0.003 |
46 |
85 |
|
[IOD]D:349 |
1 |
1 |
144 |
f |
[IOD]D:343 |
x,y,z |
1_555 |
1 |
1 |
144 |
4.8 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
47 |
86 |
|
[IOD]B:347 |
1 |
1 |
144 |
f |
[IOD]A:346 |
x,y,z |
1_555 |
1 |
1 |
144 |
4.3 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
48 |
87 |
|
[IOD]C:348 |
1 |
1 |
144 |
f |
[IOD]C:345 |
x,y,z |
1_555 |
1 |
1 |
144 |
3.6 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
49 |
88 |
|
[IOD]A:347 |
1 |
1 |
144 |
f |
[IOD]A:345 |
x,y,z |
1_555 |
1 |
1 |
144 |
3.1 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
50 |
89 |
|
B |
1 |
1 |
13490 |
f |
[IOD]D:350 |
-x+2,y-1/2,-z+1/2 |
3_745 |
1 |
1 |
144 |
1.0 |
0.0 |
0.851 |
0 |
0 |
0 |
0.000 |
51 |
90 |
|
[K]C:402 |
1 |
1 |
216 |
f |
[ZN]C:400 |
x,y,z |
1_555 |
1 |
1 |
98 |
1.0 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.002 |
52 |
91 |
|
C |
1 |
1 |
13260 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
13301 |
0.4 |
0.0 |
0.691 |
0 |
0 |
0 |
0.000 |
53 |
92 |
|
A |
1 |
1 |
13301 |
◊ |
D |
-x+1,y-1/2,-z+1/2 |
3_645 |
1 |
1 |
13331 |
0.3 |
-0.0 |
0.585 |
0 |
0 |
0 |
0.000 |
|