## |
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 |
109 |
31 |
20601 |
◊ |
A |
y-1,x+1,-z |
7_465 |
106 |
31 |
20601 |
977.3 |
-6.5 |
0.198 |
6 |
0 |
0 |
0.036 |
2 |
|
B |
95 |
26 |
20605 |
◊ |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
107 |
26 |
20589 |
928.2 |
-8.0 |
0.132 |
4 |
0 |
0 |
0.036 |
3 |
|
D |
43 |
11 |
20213 |
◊ |
D |
-y,-x,-z+1/2 |
8_555 |
42 |
11 |
20213 |
370.3 |
2.5 |
0.748 |
6 |
0 |
0 |
0.036 |
Average: |
758.6 |
-4.0 |
0.359 |
5 |
0 |
0 |
0.036 |
2 |
4 |
|
B |
71 |
21 |
20605 |
◊ |
A |
y-1,x+1,-z |
7_465 |
86 |
20 |
20601 |
616.8 |
1.0 |
0.510 |
10 |
6 |
0 |
0.000 |
5 |
|
B |
85 |
19 |
20605 |
◊ |
D |
-y-1/2,x+1/2,z+1/4 |
3_455 |
72 |
23 |
20213 |
606.0 |
-1.1 |
0.457 |
6 |
9 |
0 |
0.000 |
6 |
|
A |
58 |
15 |
20601 |
◊ |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
77 |
20 |
20589 |
534.1 |
-0.2 |
0.522 |
7 |
6 |
0 |
0.000 |
7 |
|
D |
66 |
18 |
20213 |
◊ |
C |
-y,-x,-z+1/2 |
8_555 |
57 |
17 |
20589 |
496.9 |
0.7 |
0.596 |
5 |
3 |
0 |
0.000 |
Average: |
563.4 |
0.1 |
0.521 |
7 |
6 |
0 |
0.000 |
3 |
8 |
|
D |
65 |
17 |
20213 |
◊ |
C |
x,y,z |
1_555 |
51 |
16 |
20589 |
495.9 |
-11.8 |
0.002 |
0 |
0 |
0 |
0.093 |
9 |
|
B |
51 |
14 |
20605 |
◊ |
A |
x,y,z |
1_555 |
52 |
14 |
20601 |
427.9 |
-10.4 |
0.004 |
0 |
0 |
0 |
0.093 |
Average: |
461.9 |
-11.1 |
0.003 |
0 |
0 |
0 |
0.093 |
4 |
10 |
|
[C2G]D:730 |
30 |
1 |
627 |
f |
D |
x,y,z |
1_555 |
61 |
23 |
20213 |
454.9 |
-4.5 |
0.591 |
14 |
0 |
0 |
0.086 |
5 |
11 |
|
D |
44 |
12 |
20213 |
◊ |
B |
x,y,z |
1_555 |
40 |
12 |
20605 |
435.4 |
-4.7 |
0.079 |
5 |
0 |
0 |
0.056 |
6 |
12 |
|
C |
32 |
11 |
20589 |
◊ |
B |
x,y,z |
1_555 |
28 |
11 |
20605 |
341.4 |
-4.7 |
0.066 |
0 |
0 |
0 |
0.032 |
13 |
|
D |
32 |
12 |
20213 |
◊ |
A |
x,y,z |
1_555 |
24 |
8 |
20601 |
325.3 |
-7.0 |
0.007 |
0 |
0 |
0 |
0.032 |
Average: |
333.4 |
-5.9 |
0.036 |
0 |
0 |
0 |
0.032 |
7 |
14 |
|
C |
15 |
5 |
20589 |
◊ |
A |
x,y,z |
1_555 |
23 |
4 |
20601 |
185.5 |
-4.0 |
0.048 |
2 |
0 |
0 |
0.013 |
8 |
15 |
|
[EDT]A:739 |
16 |
1 |
431 |
f |
A |
x,y,z |
1_555 |
23 |
6 |
20601 |
148.4 |
0.7 |
0.729 |
0 |
0 |
0 |
0.000 |
9 |
16 |
|
[EDT]D:735 |
16 |
1 |
414 |
f |
C |
x,y,z |
1_555 |
22 |
4 |
20589 |
145.3 |
-0.5 |
0.653 |
3 |
0 |
0 |
0.014 |
10 |
17 |
|
[EDT]D:735 |
14 |
1 |
414 |
◊ |
D |
x,y,z |
1_555 |
21 |
4 |
20213 |
137.5 |
1.1 |
0.686 |
1 |
0 |
0 |
0.000 |
11 |
18 |
|
[EDT]A:739 |
11 |
1 |
431 |
◊ |
B |
x,y,z |
1_555 |
18 |
4 |
20605 |
119.4 |
-0.0 |
0.582 |
2 |
0 |
0 |
0.004 |
12 |
19 |
|
[SO4]A:732 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
17 |
8 |
20601 |
93.6 |
-13.6 |
0.585 |
3 |
0 |
0 |
0.117 |
13 |
20 |
|
[SO4]B:730 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
20605 |
89.9 |
-12.9 |
0.618 |
3 |
0 |
0 |
0.114 |
14 |
21 |
|
[EDO]D:734 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
13 |
7 |
20213 |
88.4 |
2.3 |
0.244 |
1 |
0 |
0 |
0.000 |
15 |
22 |
|
[CL]B:734 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
20605 |
76.3 |
-12.3 |
0.000 |
0 |
0 |
0 |
0.113 |
23 |
|
[CL]A:738 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
12 |
8 |
20601 |
75.3 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.113 |
Average: |
75.8 |
-12.1 |
0.000 |
0 |
0 |
0 |
0.113 |
16 |
24 |
|
[CL]C:733 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
14 |
6 |
20589 |
74.7 |
-10.0 |
0.000 |
0 |
0 |
0 |
0.078 |
17 |
25 |
|
[CL]B:733 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
20605 |
71.6 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.157 |
26 |
|
[CL]D:733 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
11 |
4 |
20213 |
68.7 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.157 |
27 |
|
[CL]A:733 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
20601 |
68.4 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.157 |
28 |
|
[CL]C:732 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
20589 |
65.5 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.157 |
Average: |
68.5 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.157 |
18 |
29 |
|
[CL]A:741 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
20601 |
71.3 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.093 |
30 |
|
[CL]B:736 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
20605 |
69.8 |
-10.0 |
0.000 |
0 |
0 |
0 |
0.093 |
Average: |
70.6 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.093 |
19 |
31 |
|
[CL]B:732 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
20605 |
67.4 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.162 |
32 |
|
[CL]D:732 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
20213 |
66.4 |
-10.3 |
0.000 |
0 |
0 |
0 |
0.162 |
33 |
|
[CL]A:742 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
20601 |
62.9 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.162 |
34 |
|
[CL]C:731 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
20589 |
62.6 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.162 |
Average: |
64.8 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.162 |
20 |
35 |
|
[CL]A:734 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
20601 |
64.2 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.066 |
21 |
36 |
|
[CL]B:735 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
20605 |
63.1 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.071 |
22 |
37 |
|
[CL]C:734 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
20589 |
60.0 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.061 |
38 |
|
[CL]A:736 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
20601 |
59.1 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.061 |
Average: |
59.6 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.061 |
23 |
39 |
|
D |
8 |
3 |
20213 |
x |
A |
y-1,x+1,-z |
7_465 |
11 |
5 |
20601 |
59.6 |
0.5 |
0.664 |
1 |
0 |
0 |
0.000 |
40 |
|
B |
7 |
4 |
20605 |
x |
B |
-y-1/2,x+1/2,z+1/4 |
3_455 |
7 |
3 |
20605 |
51.3 |
0.6 |
0.710 |
1 |
0 |
0 |
0.000 |
Average: |
55.5 |
0.6 |
0.687 |
1 |
0 |
0 |
0.000 |
24 |
41 |
|
[CL]A:737 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
20601 |
59.2 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.059 |
42 |
|
[CL]C:735 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
12 |
3 |
20589 |
58.4 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.059 |
Average: |
58.8 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.059 |
25 |
43 |
|
[SO4]C:730 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
20589 |
57.0 |
-6.4 |
0.941 |
4 |
0 |
0 |
0.065 |
26 |
44 |
|
[SO4]A:730 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
6 |
2 |
20601 |
56.8 |
-6.5 |
0.907 |
3 |
0 |
0 |
0.061 |
27 |
45 |
|
[CL]A:740 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
20601 |
56.4 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.054 |
28 |
46 |
|
[SO4]D:731 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
20589 |
56.2 |
-6.4 |
0.918 |
2 |
0 |
0 |
0.057 |
29 |
47 |
|
[SO4]D:731 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
20213 |
55.3 |
-6.7 |
0.929 |
3 |
0 |
0 |
0.064 |
30 |
48 |
|
[SO4]A:730 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
20605 |
54.9 |
-7.0 |
0.910 |
1 |
0 |
0 |
0.035 |
31 |
49 |
|
[SO4]A:731 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
20605 |
54.4 |
-5.8 |
0.939 |
2 |
0 |
0 |
0.031 |
32 |
50 |
|
[SO4]A:731 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
20601 |
53.3 |
-5.8 |
0.952 |
3 |
0 |
0 |
0.056 |
33 |
51 |
|
[SO4]C:730 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
20213 |
52.0 |
-5.9 |
0.918 |
1 |
0 |
0 |
0.050 |
34 |
52 |
|
[CL]B:731 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
20605 |
49.9 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.101 |
53 |
|
[CL]B:731 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
10 |
5 |
20213 |
48.1 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.101 |
Average: |
49.0 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.101 |
35 |
54 |
|
[CL]A:735 |
1 |
1 |
125 |
◊ |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
9 |
4 |
20589 |
46.2 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.000 |
36 |
55 |
|
[EDT]D:735 |
8 |
1 |
414 |
f |
[SO4]C:730 |
x,y,z |
1_555 |
4 |
1 |
185 |
44.9 |
-7.0 |
0.589 |
0 |
0 |
0 |
0.055 |
37 |
56 |
|
C |
3 |
1 |
20589 |
x |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
8 |
4 |
20589 |
44.0 |
-0.4 |
0.323 |
0 |
0 |
0 |
0.000 |
57 |
|
D |
6 |
3 |
20213 |
x |
A |
-y,-x,-z+1/2 |
8_555 |
4 |
1 |
20601 |
17.3 |
0.0 |
0.522 |
0 |
0 |
0 |
0.000 |
Average: |
30.7 |
-0.2 |
0.423 |
0 |
0 |
0 |
0.000 |
38 |
58 |
|
[EDT]A:739 |
7 |
1 |
431 |
f |
[SO4]A:731 |
x,y,z |
1_555 |
4 |
1 |
185 |
41.5 |
-5.5 |
0.700 |
0 |
0 |
0 |
0.043 |
39 |
59 |
|
[CL]A:735 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
20601 |
41.1 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.041 |
40 |
60 |
|
[EDT]D:735 |
5 |
1 |
414 |
◊ |
[SO4]D:731 |
x,y,z |
1_555 |
4 |
1 |
186 |
38.6 |
-3.9 |
0.836 |
0 |
0 |
0 |
0.031 |
41 |
61 |
|
[EDT]A:739 |
7 |
1 |
431 |
f |
[SO4]A:730 |
x,y,z |
1_555 |
4 |
1 |
185 |
38.3 |
-5.3 |
0.651 |
0 |
0 |
0 |
0.042 |
42 |
62 |
|
[CL]A:735 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
20589 |
27.5 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.007 |
43 |
63 |
|
[CL]C:734 |
1 |
1 |
125 |
◊ |
D |
-y,-x,-z+1/2 |
8_555 |
1 |
1 |
20213 |
21.8 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.000 |
64 |
|
[CL]A:736 |
1 |
1 |
125 |
◊ |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
2 |
2 |
20589 |
20.1 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
21.0 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.000 |
44 |
65 |
|
[SO4]A:731 |
2 |
1 |
185 |
◊ |
A |
y-1,x+1,-z |
7_465 |
6 |
3 |
20601 |
19.8 |
-2.8 |
0.655 |
0 |
0 |
0 |
0.022 |
45 |
66 |
|
[SO4]A:730 |
1 |
1 |
185 |
◊ |
C |
-y-1/2,x+1/2,z+1/4 |
3_455 |
4 |
2 |
20589 |
16.4 |
-2.2 |
0.600 |
0 |
0 |
0 |
0.000 |
46 |
67 |
|
[SO4]D:731 |
2 |
1 |
186 |
◊ |
D |
-y,-x,-z+1/2 |
8_555 |
4 |
3 |
20213 |
15.8 |
-2.1 |
0.714 |
0 |
0 |
0 |
0.000 |
47 |
68 |
|
B |
3 |
2 |
20605 |
◊ |
[SO4]C:730 |
-y-1/2,x+1/2,z+1/4 |
3_455 |
1 |
1 |
185 |
15.4 |
-2.2 |
0.540 |
0 |
0 |
0 |
0.000 |
48 |
69 |
|
[CL]B:736 |
1 |
1 |
125 |
f |
[SO4]B:730 |
x,y,z |
1_555 |
3 |
1 |
186 |
15.1 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.026 |
49 |
70 |
|
[CL]A:741 |
1 |
1 |
125 |
f |
[SO4]A:732 |
x,y,z |
1_555 |
2 |
1 |
187 |
14.7 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.025 |
50 |
71 |
|
A |
2 |
1 |
20601 |
◊ |
C |
x-1/2,-y+1/2,-z+3/4 |
6_455 |
3 |
1 |
20589 |
11.1 |
0.2 |
0.730 |
0 |
0 |
0 |
0.000 |
51 |
72 |
|
[EDT]D:735 |
2 |
1 |
414 |
f |
[CL]C:733 |
x,y,z |
1_555 |
1 |
1 |
125 |
9.0 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.011 |
|