## |
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 |
|
C |
123 |
33 |
20798 |
◊ |
A |
x,y,z |
1_555 |
124 |
33 |
20628 |
1154.2 |
-8.4 |
0.534 |
11 |
0 |
0 |
0.096 |
2 |
|
D |
127 |
34 |
20782 |
◊ |
B |
x,y,z |
1_555 |
123 |
34 |
20558 |
1140.7 |
-8.5 |
0.485 |
12 |
0 |
0 |
0.096 |
Average: |
1147.4 |
-8.4 |
0.509 |
12 |
0 |
0 |
0.096 |
2 |
3 |
|
C |
86 |
20 |
20798 |
◊ |
B |
x,y,z |
1_555 |
83 |
20 |
20558 |
897.0 |
-15.6 |
0.025 |
7 |
4 |
0 |
0.169 |
4 |
|
D |
80 |
20 |
20782 |
◊ |
A |
x,y,z |
1_555 |
83 |
20 |
20628 |
886.5 |
-17.7 |
0.006 |
3 |
4 |
0 |
0.169 |
Average: |
891.8 |
-16.7 |
0.015 |
5 |
4 |
0 |
0.169 |
3 |
5 |
|
[FDA]D:601 |
53 |
1 |
1015 |
f |
D |
x,y,z |
1_555 |
102 |
42 |
20782 |
705.0 |
-7.2 |
0.565 |
18 |
0 |
0 |
0.255 |
6 |
|
[FDA]C:601 |
52 |
1 |
1007 |
f |
C |
x,y,z |
1_555 |
104 |
44 |
20798 |
701.6 |
-7.3 |
0.604 |
17 |
0 |
0 |
0.255 |
7 |
|
[FDA]B:601 |
53 |
1 |
1010 |
f |
B |
x,y,z |
1_555 |
108 |
43 |
20558 |
700.9 |
-7.8 |
0.566 |
16 |
0 |
0 |
0.255 |
8 |
|
[FDA]A:601 |
52 |
1 |
1010 |
f |
A |
x,y,z |
1_555 |
107 |
44 |
20628 |
697.8 |
-7.4 |
0.573 |
16 |
0 |
0 |
0.255 |
Average: |
701.3 |
-7.4 |
0.577 |
17 |
0 |
0 |
0.255 |
4 |
9 |
|
C |
55 |
18 |
20798 |
◊ |
D |
x-y,x,z-1/6 |
6_554 |
55 |
18 |
20782 |
523.6 |
-5.3 |
0.376 |
2 |
0 |
0 |
0.000 |
5 |
10 |
|
B |
42 |
13 |
20558 |
◊ |
B |
-y+1,-x+1,-z+7/6 |
10_666 |
41 |
12 |
20558 |
362.8 |
-2.5 |
0.542 |
4 |
0 |
0 |
0.007 |
6 |
11 |
|
[UDP]A:602 |
25 |
1 |
526 |
f |
A |
x,y,z |
1_555 |
54 |
24 |
20628 |
361.0 |
-6.5 |
0.740 |
11 |
0 |
0 |
0.098 |
12 |
|
[UDP]B:602 |
25 |
1 |
525 |
f |
B |
x,y,z |
1_555 |
55 |
25 |
20558 |
361.0 |
-6.5 |
0.724 |
11 |
0 |
0 |
0.098 |
Average: |
361.0 |
-6.5 |
0.732 |
11 |
0 |
0 |
0.098 |
7 |
13 |
|
D |
34 |
12 |
20782 |
◊ |
A |
-y+1,-x+1,-z+7/6 |
10_666 |
45 |
18 |
20628 |
358.8 |
-3.1 |
0.468 |
5 |
1 |
0 |
0.018 |
8 |
14 |
|
A |
45 |
16 |
20628 |
◊ |
A |
-y+1,-x+1,-z+7/6 |
10_666 |
45 |
16 |
20628 |
350.1 |
-1.2 |
0.708 |
2 |
2 |
0 |
0.004 |
9 |
15 |
|
A |
21 |
7 |
20628 |
◊ |
B |
x-y+1,x,z-1/6 |
6_654 |
24 |
8 |
20558 |
248.0 |
-2.6 |
0.333 |
3 |
0 |
0 |
0.000 |
10 |
16 |
|
[UDP]A:603 |
19 |
1 |
516 |
f |
A |
x,y,z |
1_555 |
25 |
7 |
20628 |
215.3 |
-2.5 |
0.686 |
3 |
0 |
0 |
0.033 |
11 |
17 |
|
[UDP]B:603 |
19 |
1 |
502 |
f |
B |
x,y,z |
1_555 |
30 |
10 |
20558 |
214.1 |
-1.6 |
0.742 |
3 |
0 |
0 |
0.021 |
12 |
18 |
|
B |
21 |
6 |
20558 |
◊ |
A |
-y+1,-x+1,-z+7/6 |
10_666 |
23 |
8 |
20628 |
186.2 |
1.3 |
0.807 |
5 |
0 |
0 |
0.003 |
13 |
19 |
|
[EDO]A:609 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
19 |
9 |
20628 |
115.6 |
3.9 |
0.713 |
4 |
0 |
0 |
0.000 |
14 |
20 |
|
[EDO]C:607 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
22 |
8 |
20798 |
108.8 |
4.3 |
0.569 |
1 |
0 |
0 |
0.000 |
15 |
21 |
|
[EDO]B:609 |
4 |
1 |
185 |
◊ |
B |
-y+1,-x+1,-z+7/6 |
10_666 |
21 |
8 |
20558 |
95.0 |
3.3 |
0.491 |
0 |
0 |
0 |
0.000 |
16 |
22 |
|
[EDO]A:608 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
22 |
8 |
20628 |
92.4 |
3.5 |
0.567 |
1 |
0 |
0 |
0.000 |
17 |
23 |
|
[EDO]C:608 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
17 |
5 |
20798 |
91.3 |
2.5 |
0.299 |
3 |
0 |
0 |
0.000 |
18 |
24 |
|
[SO4]C:605 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
20798 |
90.8 |
-9.0 |
0.973 |
5 |
0 |
0 |
0.080 |
19 |
25 |
|
[EDO]B:611 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
23 |
9 |
20558 |
90.3 |
3.4 |
0.563 |
2 |
0 |
0 |
0.000 |
20 |
26 |
|
[SO4]A:604 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
20628 |
88.9 |
-13.1 |
0.740 |
4 |
0 |
0 |
0.127 |
21 |
27 |
|
[SO4]B:604 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
20558 |
88.2 |
-13.0 |
0.768 |
4 |
0 |
0 |
0.105 |
22 |
28 |
|
[SO4]C:602 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
20798 |
86.9 |
-12.8 |
0.809 |
4 |
0 |
0 |
0.103 |
23 |
29 |
|
[SO4]D:602 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
20782 |
86.7 |
-13.1 |
0.752 |
4 |
0 |
0 |
0.128 |
24 |
30 |
|
C |
6 |
4 |
20798 |
◊ |
B |
-y+1,-x+1,-z+7/6 |
10_666 |
8 |
3 |
20558 |
85.2 |
-2.1 |
0.104 |
0 |
0 |
0 |
0.007 |
25 |
31 |
|
[SO4]B:605 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
20558 |
84.9 |
-8.7 |
0.974 |
6 |
0 |
0 |
0.081 |
26 |
32 |
|
[EDO]B:608 |
4 |
1 |
185 |
◊ |
B |
-y+1,-x+1,-z+7/6 |
10_666 |
17 |
6 |
20558 |
79.0 |
1.6 |
0.258 |
0 |
0 |
0 |
0.000 |
27 |
33 |
|
[SO4]D:603 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
20782 |
73.6 |
-9.3 |
0.882 |
4 |
0 |
0 |
0.095 |
28 |
34 |
|
[SO4]C:603 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
20798 |
70.3 |
-9.0 |
0.946 |
3 |
0 |
0 |
0.074 |
29 |
35 |
|
[EDO]C:606 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
10 |
5 |
20798 |
64.9 |
1.7 |
0.867 |
2 |
0 |
0 |
0.000 |
36 |
|
[EDO]D:604 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
9 |
4 |
20782 |
64.9 |
1.7 |
0.851 |
2 |
0 |
0 |
0.000 |
37 |
|
[EDO]A:607 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
20628 |
64.5 |
1.8 |
0.863 |
2 |
0 |
0 |
0.000 |
Average: |
64.7 |
1.8 |
0.860 |
2 |
0 |
0 |
0.000 |
30 |
38 |
|
[SO4]B:607 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
8 |
2 |
20558 |
64.7 |
-7.4 |
0.898 |
2 |
0 |
0 |
0.059 |
31 |
39 |
|
[EDO]B:610 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
20558 |
64.7 |
1.6 |
0.867 |
2 |
0 |
0 |
0.000 |
32 |
40 |
|
[SO4]A:606 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
8 |
2 |
20628 |
64.6 |
-7.1 |
0.908 |
2 |
0 |
0 |
0.068 |
33 |
41 |
|
[EDO]D:604 |
3 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
20558 |
50.2 |
1.3 |
0.775 |
0 |
0 |
0 |
0.000 |
34 |
42 |
|
[SO4]A:605 |
3 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
3 |
2 |
20628 |
48.7 |
-5.6 |
0.914 |
3 |
0 |
0 |
0.060 |
35 |
43 |
|
[EDO]C:606 |
3 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
20628 |
48.4 |
1.1 |
0.749 |
0 |
0 |
0 |
0.000 |
44 |
|
[EDO]A:607 |
3 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
20798 |
48.3 |
1.1 |
0.762 |
0 |
0 |
0 |
0.000 |
Average: |
48.4 |
1.1 |
0.755 |
0 |
0 |
0 |
0.000 |
36 |
45 |
|
[SO4]C:604 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
3 |
2 |
20798 |
48.2 |
-5.1 |
0.978 |
2 |
0 |
0 |
0.043 |
37 |
46 |
|
[SO4]B:606 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
3 |
2 |
20558 |
46.8 |
-5.1 |
0.968 |
3 |
0 |
0 |
0.046 |
38 |
47 |
|
[EDO]B:610 |
3 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
8 |
4 |
20782 |
46.7 |
1.0 |
0.736 |
0 |
0 |
0 |
0.000 |
39 |
48 |
|
B |
5 |
1 |
20558 |
◊ |
A |
x,y,z |
1_555 |
5 |
1 |
20628 |
40.9 |
-1.0 |
0.216 |
0 |
0 |
0 |
0.007 |
49 |
|
D |
5 |
1 |
20782 |
◊ |
C |
x,y,z |
1_555 |
5 |
1 |
20798 |
35.1 |
-0.9 |
0.247 |
0 |
0 |
0 |
0.007 |
Average: |
38.0 |
-1.0 |
0.231 |
0 |
0 |
0 |
0.007 |
40 |
50 |
|
[EDO]B:611 |
3 |
1 |
184 |
f |
[UDP]B:602 |
x,y,z |
1_555 |
6 |
1 |
525 |
35.3 |
-0.5 |
0.761 |
1 |
0 |
0 |
0.007 |
41 |
51 |
|
[SO4]C:604 |
3 |
1 |
185 |
◊ |
B |
-y+1,-x+1,-z+7/6 |
10_666 |
5 |
2 |
20558 |
34.7 |
-3.4 |
0.921 |
2 |
0 |
0 |
0.015 |
42 |
52 |
|
[EDO]A:608 |
3 |
1 |
185 |
f |
[UDP]A:602 |
x,y,z |
1_555 |
6 |
1 |
526 |
33.9 |
-0.6 |
0.774 |
1 |
0 |
0 |
0.009 |
43 |
53 |
|
[EDO]B:609 |
3 |
1 |
185 |
f |
[EDO]B:608 |
x,y,z |
1_555 |
2 |
1 |
185 |
31.7 |
1.1 |
1.000 |
1 |
0 |
0 |
0.000 |
44 |
54 |
|
[EDO]C:607 |
3 |
1 |
185 |
f |
[FDA]C:601 |
x,y,z |
1_555 |
3 |
1 |
1007 |
31.4 |
-0.2 |
0.599 |
2 |
0 |
0 |
0.008 |
45 |
55 |
|
[EDO]A:608 |
3 |
1 |
185 |
f |
[FDA]A:601 |
x,y,z |
1_555 |
4 |
1 |
1010 |
31.2 |
-0.1 |
0.637 |
1 |
0 |
0 |
0.005 |
46 |
56 |
|
[EDO]B:611 |
4 |
1 |
184 |
f |
[FDA]B:601 |
x,y,z |
1_555 |
4 |
1 |
1010 |
29.9 |
-0.2 |
0.650 |
1 |
0 |
0 |
0.004 |
47 |
57 |
|
[EDO]B:608 |
3 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
20558 |
27.6 |
0.8 |
0.862 |
0 |
0 |
0 |
0.000 |
48 |
58 |
|
[UDP]B:602 |
3 |
1 |
525 |
f |
[FDA]B:601 |
x,y,z |
1_555 |
5 |
1 |
1010 |
25.3 |
-1.1 |
0.526 |
0 |
0 |
0 |
0.009 |
59 |
|
[UDP]A:602 |
3 |
1 |
526 |
f |
[FDA]A:601 |
x,y,z |
1_555 |
5 |
1 |
1010 |
23.5 |
-1.0 |
0.536 |
0 |
0 |
0 |
0.009 |
Average: |
24.4 |
-1.1 |
0.531 |
0 |
0 |
0 |
0.009 |
49 |
60 |
|
[UDP]A:603 |
2 |
1 |
516 |
◊ |
D |
-y+1,-x+1,-z+7/6 |
10_666 |
2 |
2 |
20782 |
19.9 |
-1.3 |
0.298 |
0 |
0 |
0 |
0.005 |
50 |
61 |
|
[SO4]B:607 |
1 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
20798 |
8.2 |
-0.9 |
0.817 |
0 |
0 |
0 |
0.006 |
51 |
62 |
|
[SO4]A:606 |
1 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
20782 |
4.8 |
-0.5 |
0.796 |
0 |
0 |
0 |
0.005 |
52 |
63 |
|
[UDP]B:603 |
1 |
1 |
502 |
◊ |
C |
-y+1,-x+1,-z+7/6 |
10_666 |
1 |
1 |
20798 |
0.6 |
-0.0 |
0.521 |
0 |
0 |
0 |
0.000 |
|