## |
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 |
111 |
32 |
21110 |
◊ |
A |
y-1,x+1,-z |
7_465 |
111 |
32 |
21110 |
1096.7 |
-6.7 |
0.208 |
6 |
0 |
0 |
0.092 |
2 |
|
B |
110 |
29 |
20827 |
◊ |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
102 |
29 |
20838 |
1061.7 |
-7.0 |
0.179 |
4 |
0 |
0 |
0.092 |
3 |
|
D |
89 |
23 |
20702 |
◊ |
D |
-y,-x,-z+1/2 |
8_555 |
89 |
24 |
20702 |
789.3 |
-8.9 |
0.087 |
4 |
0 |
0 |
0.092 |
Average: |
982.5 |
-7.6 |
0.158 |
5 |
0 |
0 |
0.092 |
2 |
4 |
|
B |
79 |
18 |
20827 |
◊ |
D |
-y-1/2,x+1/2,z+1/4 |
3_455 |
71 |
21 |
20702 |
611.5 |
-0.1 |
0.524 |
10 |
5 |
0 |
0.000 |
5 |
|
B |
61 |
18 |
20827 |
◊ |
A |
y-1,x+1,-z |
7_465 |
79 |
19 |
21110 |
595.4 |
-1.4 |
0.446 |
8 |
4 |
0 |
0.000 |
6 |
|
D |
78 |
18 |
20702 |
◊ |
C |
-y,-x,-z+1/2 |
8_555 |
66 |
18 |
20838 |
564.4 |
-0.3 |
0.489 |
10 |
6 |
0 |
0.000 |
7 |
|
A |
65 |
19 |
21110 |
◊ |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
78 |
17 |
20838 |
535.5 |
-0.9 |
0.455 |
8 |
5 |
0 |
0.000 |
Average: |
576.7 |
-0.7 |
0.478 |
9 |
5 |
0 |
0.000 |
3 |
8 |
|
D |
62 |
18 |
20702 |
◊ |
C |
x,y,z |
1_555 |
54 |
17 |
20838 |
497.8 |
-11.8 |
0.003 |
0 |
0 |
0 |
0.080 |
4 |
9 |
|
B |
50 |
16 |
20827 |
◊ |
A |
x,y,z |
1_555 |
54 |
15 |
21110 |
462.6 |
-11.0 |
0.005 |
0 |
0 |
0 |
0.050 |
5 |
10 |
|
D |
41 |
11 |
20702 |
◊ |
B |
x,y,z |
1_555 |
40 |
10 |
20827 |
431.5 |
-4.7 |
0.100 |
4 |
0 |
0 |
0.050 |
6 |
11 |
|
C |
31 |
10 |
20838 |
◊ |
B |
x,y,z |
1_555 |
25 |
10 |
20827 |
333.9 |
-5.7 |
0.025 |
0 |
0 |
0 |
0.034 |
12 |
|
D |
31 |
11 |
20702 |
◊ |
A |
x,y,z |
1_555 |
23 |
8 |
21110 |
316.0 |
-8.0 |
0.002 |
0 |
0 |
0 |
0.034 |
Average: |
325.0 |
-6.8 |
0.014 |
0 |
0 |
0 |
0.034 |
7 |
13 |
|
C |
20 |
5 |
20838 |
◊ |
A |
x,y,z |
1_555 |
25 |
5 |
21110 |
196.3 |
-3.2 |
0.117 |
4 |
0 |
0 |
0.012 |
8 |
14 |
|
[SO4]D:731 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
7 |
20702 |
92.0 |
-13.9 |
0.560 |
1 |
0 |
0 |
0.246 |
9 |
15 |
|
[SO4]B:730 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
20827 |
91.4 |
-13.8 |
0.590 |
2 |
0 |
0 |
0.112 |
10 |
16 |
|
[EDO]D:733 |
4 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
14 |
6 |
20702 |
89.7 |
2.1 |
0.370 |
2 |
0 |
0 |
0.000 |
11 |
17 |
|
[SO4]C:731 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
15 |
8 |
20838 |
89.6 |
-13.6 |
0.559 |
1 |
0 |
0 |
0.095 |
12 |
18 |
|
[EDO]C:732 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
15 |
6 |
20838 |
88.3 |
1.6 |
0.217 |
2 |
0 |
0 |
0.000 |
13 |
19 |
|
[EDO]B:731 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
20827 |
88.0 |
2.1 |
0.235 |
2 |
0 |
0 |
0.000 |
14 |
20 |
|
[SO4]A:732 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
14 |
8 |
21110 |
87.3 |
-13.2 |
0.552 |
2 |
0 |
0 |
0.100 |
15 |
21 |
|
[CL]A:742 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
16 |
8 |
21110 |
79.9 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.107 |
22 |
|
[CL]B:735 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
20827 |
77.9 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.107 |
Average: |
78.9 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.107 |
16 |
23 |
|
[EDO]C:733 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
8 |
2 |
20838 |
74.5 |
3.1 |
0.335 |
1 |
0 |
0 |
0.000 |
17 |
24 |
|
[CL]C:736 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
20838 |
74.2 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.069 |
25 |
|
[CL]A:737 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
15 |
5 |
21110 |
72.2 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.069 |
Average: |
73.2 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.069 |
18 |
26 |
|
[EDO]D:732 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
7 |
2 |
20702 |
72.1 |
3.4 |
0.338 |
0 |
0 |
0 |
0.000 |
19 |
27 |
|
[CL]B:734 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
20827 |
71.5 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.166 |
28 |
|
[CL]A:734 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
21110 |
70.9 |
-10.3 |
0.000 |
0 |
0 |
0 |
0.166 |
29 |
|
[CL]D:735 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
20702 |
70.6 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.166 |
30 |
|
[CL]C:735 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
20838 |
69.8 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.166 |
Average: |
70.7 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.166 |
20 |
31 |
|
[CL]A:736 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
21110 |
70.9 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.070 |
21 |
32 |
|
[CL]A:744 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
21110 |
68.2 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.070 |
22 |
33 |
|
[CL]C:738 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
14 |
4 |
20838 |
67.4 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.060 |
34 |
|
[CL]A:741 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
21110 |
56.6 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.060 |
Average: |
62.0 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.060 |
23 |
35 |
|
[CL]A:738 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
21110 |
65.1 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.061 |
24 |
36 |
|
[CL]D:734 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
8 |
4 |
20702 |
65.1 |
-10.2 |
0.000 |
0 |
0 |
0 |
0.176 |
37 |
|
[CL]B:733 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
20827 |
63.3 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.176 |
38 |
|
[CL]A:733 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
21110 |
62.8 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.176 |
39 |
|
[CL]C:734 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
20838 |
62.5 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.176 |
Average: |
63.4 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.176 |
25 |
40 |
|
[SO4]A:731 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
21110 |
64.3 |
-7.2 |
0.940 |
5 |
0 |
0 |
0.067 |
26 |
41 |
|
[CL]D:736 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
8 |
4 |
20702 |
63.8 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.144 |
42 |
|
[CL]B:736 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
20827 |
59.5 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.144 |
Average: |
61.6 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.144 |
27 |
43 |
|
[SO4]D:730 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
7 |
3 |
20702 |
62.3 |
-7.2 |
0.927 |
2 |
0 |
0 |
0.140 |
28 |
44 |
|
[SO4]A:730 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
7 |
2 |
21110 |
61.8 |
-6.9 |
0.903 |
3 |
0 |
0 |
0.058 |
29 |
45 |
|
[SO4]C:730 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
20838 |
61.6 |
-7.5 |
0.920 |
4 |
0 |
0 |
0.063 |
30 |
46 |
|
[CL]C:737 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
20838 |
61.3 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.049 |
47 |
|
[CL]A:740 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
21110 |
60.8 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.049 |
Average: |
61.1 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.049 |
31 |
48 |
|
[CL]A:735 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
21110 |
60.8 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.065 |
32 |
49 |
|
[CL]B:737 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
20827 |
60.8 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.066 |
33 |
50 |
|
[SO4]D:730 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
20838 |
60.6 |
-6.9 |
0.915 |
2 |
0 |
0 |
0.053 |
34 |
51 |
|
[SO4]A:730 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
20827 |
59.6 |
-7.1 |
0.929 |
2 |
0 |
0 |
0.036 |
35 |
52 |
|
[SO4]A:731 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
20827 |
59.0 |
-7.0 |
0.928 |
2 |
0 |
0 |
0.035 |
36 |
53 |
|
[SO4]C:730 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
20702 |
57.1 |
-6.5 |
0.922 |
1 |
0 |
0 |
0.047 |
37 |
54 |
|
D |
7 |
4 |
20702 |
x |
A |
-y,-x,-z+1/2 |
8_555 |
5 |
2 |
21110 |
51.8 |
-0.1 |
0.268 |
0 |
0 |
0 |
0.000 |
55 |
|
C |
3 |
1 |
20838 |
x |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
6 |
3 |
20838 |
40.7 |
-0.4 |
0.283 |
0 |
0 |
0 |
0.000 |
Average: |
46.3 |
-0.2 |
0.276 |
0 |
0 |
0 |
0.000 |
38 |
56 |
|
[CL]B:732 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
10 |
5 |
20827 |
48.9 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.096 |
57 |
|
[CL]B:732 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
11 |
5 |
20702 |
48.0 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.096 |
Average: |
48.4 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.096 |
39 |
58 |
|
[CL]A:743 |
1 |
1 |
125 |
◊ |
D |
-y,-x,-z+1/2 |
8_555 |
9 |
4 |
20702 |
45.6 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.000 |
59 |
|
[CL]A:739 |
1 |
1 |
125 |
◊ |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
8 |
3 |
20838 |
45.1 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
45.4 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.000 |
40 |
60 |
|
D |
4 |
2 |
20702 |
x |
A |
y-1,x+1,-z |
7_465 |
7 |
3 |
21110 |
44.9 |
0.8 |
0.783 |
1 |
0 |
0 |
0.000 |
61 |
|
B |
3 |
1 |
20827 |
x |
B |
-y-1/2,x+1/2,z+1/4 |
3_455 |
3 |
1 |
20827 |
33.7 |
0.3 |
0.670 |
1 |
0 |
0 |
0.000 |
Average: |
39.3 |
0.5 |
0.727 |
1 |
0 |
0 |
0.000 |
41 |
62 |
|
[CL]A:739 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
21110 |
42.2 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.036 |
63 |
|
[CL]A:743 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
20838 |
36.8 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.036 |
Average: |
39.5 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.036 |
42 |
64 |
|
[EDO]D:732 |
3 |
1 |
184 |
◊ |
[EDO]C:733 |
x,y,z |
1_555 |
3 |
1 |
185 |
34.6 |
1.5 |
1.000 |
0 |
0 |
0 |
0.000 |
43 |
65 |
|
[CL]A:743 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
21110 |
34.1 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.017 |
66 |
|
[CL]A:739 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
20838 |
30.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.017 |
Average: |
32.0 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.017 |
44 |
67 |
|
[EDO]D:732 |
1 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
2 |
1 |
20838 |
22.9 |
0.6 |
0.935 |
1 |
0 |
0 |
0.000 |
45 |
68 |
|
[CL]A:736 |
1 |
1 |
125 |
f |
[SO4]A:732 |
x,y,z |
1_555 |
3 |
1 |
186 |
19.6 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.030 |
46 |
69 |
|
[SO4]A:731 |
2 |
1 |
185 |
◊ |
A |
y-1,x+1,-z |
7_465 |
5 |
2 |
21110 |
19.0 |
-2.7 |
0.645 |
0 |
0 |
0 |
0.019 |
47 |
70 |
|
[EDO]C:733 |
1 |
1 |
185 |
f |
[SO4]D:730 |
x,y,z |
1_555 |
4 |
1 |
185 |
18.9 |
-1.6 |
0.999 |
1 |
0 |
0 |
0.035 |
48 |
71 |
|
[CL]A:740 |
1 |
1 |
125 |
◊ |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
4 |
3 |
20838 |
17.5 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.000 |
72 |
|
[CL]C:737 |
1 |
1 |
125 |
◊ |
D |
-y,-x,-z+1/2 |
8_555 |
2 |
1 |
20702 |
12.6 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
15.1 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.000 |
49 |
73 |
|
[EDO]C:733 |
2 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
20702 |
17.1 |
0.5 |
0.917 |
0 |
0 |
0 |
0.000 |
50 |
74 |
|
[EDO]C:733 |
1 |
1 |
185 |
◊ |
[CL]C:736 |
x,y,z |
1_555 |
1 |
1 |
125 |
16.0 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.009 |
51 |
75 |
|
B |
5 |
2 |
20827 |
◊ |
[SO4]C:730 |
-y-1/2,x+1/2,z+1/4 |
3_455 |
1 |
1 |
186 |
16.0 |
-2.2 |
0.608 |
0 |
0 |
0 |
0.000 |
52 |
76 |
|
B |
3 |
1 |
20827 |
◊ |
D |
x-1/2,-y+1/2,-z-1/4 |
6_454 |
1 |
1 |
20702 |
15.8 |
0.2 |
0.759 |
0 |
0 |
0 |
0.000 |
53 |
77 |
|
A |
4 |
2 |
21110 |
◊ |
C |
x-1/2,-y+1/2,-z+3/4 |
6_455 |
2 |
2 |
20838 |
15.6 |
0.3 |
0.740 |
0 |
0 |
0 |
0.000 |
54 |
78 |
|
[SO4]A:730 |
1 |
1 |
186 |
◊ |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
4 |
2 |
20838 |
15.6 |
-2.1 |
0.635 |
0 |
0 |
0 |
0.000 |
55 |
79 |
|
[EDO]D:732 |
2 |
1 |
184 |
f |
[SO4]C:730 |
x,y,z |
1_555 |
4 |
1 |
186 |
15.5 |
-1.4 |
0.999 |
0 |
0 |
0 |
0.010 |
56 |
80 |
|
[EDO]D:732 |
2 |
1 |
184 |
◊ |
[SO4]D:730 |
x,y,z |
1_555 |
3 |
1 |
185 |
13.2 |
-1.1 |
0.996 |
0 |
0 |
0 |
0.008 |
57 |
81 |
|
[SO4]D:730 |
1 |
1 |
185 |
◊ |
D |
-y,-x,-z+1/2 |
8_555 |
3 |
2 |
20702 |
13.2 |
-1.9 |
0.594 |
0 |
0 |
0 |
0.032 |
58 |
82 |
|
[EDO]C:733 |
3 |
1 |
185 |
◊ |
[SO4]C:730 |
x,y,z |
1_555 |
3 |
1 |
186 |
11.5 |
-1.1 |
0.996 |
0 |
0 |
0 |
0.007 |
|