## |
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 |
73 |
23 |
13819 |
◊ |
A |
-x,y,-z+3 |
2_558 |
70 |
24 |
13762 |
569.1 |
-2.3 |
0.583 |
12 |
2 |
0 |
0.080 |
2 |
|
C |
67 |
22 |
13642 |
◊ |
C |
-x,y,-z+3 |
2_558 |
66 |
22 |
13642 |
562.2 |
-2.4 |
0.563 |
12 |
2 |
0 |
0.080 |
Average: |
565.7 |
-2.4 |
0.573 |
12 |
2 |
0 |
0.080 |
2 |
3 |
|
C |
37 |
11 |
13642 |
◊ |
A |
x,y,z |
1_555 |
47 |
14 |
13762 |
369.0 |
-5.2 |
0.176 |
2 |
0 |
0 |
0.000 |
4 |
|
B |
47 |
14 |
13819 |
◊ |
A |
x,y,z |
1_555 |
38 |
11 |
13762 |
363.6 |
-5.2 |
0.173 |
2 |
1 |
0 |
0.000 |
5 |
|
C |
44 |
14 |
13642 |
◊ |
B |
x,y,z |
1_555 |
36 |
11 |
13819 |
349.1 |
-5.2 |
0.152 |
2 |
0 |
0 |
0.000 |
Average: |
360.5 |
-5.2 |
0.167 |
2 |
0 |
0 |
0.000 |
3 |
6 |
|
C |
29 |
10 |
13642 |
◊ |
A |
x-1/2,y-1/2,z |
3_445 |
28 |
9 |
13762 |
232.2 |
-3.4 |
0.238 |
0 |
0 |
0 |
0.000 |
7 |
|
B |
26 |
9 |
13819 |
◊ |
A |
x-1,y,z |
1_455 |
28 |
9 |
13762 |
226.8 |
-3.3 |
0.225 |
0 |
0 |
0 |
0.000 |
8 |
|
B |
28 |
9 |
13819 |
◊ |
C |
x-1/2,y+1/2,z |
3_455 |
26 |
9 |
13642 |
220.6 |
-3.5 |
0.202 |
0 |
0 |
0 |
0.000 |
Average: |
226.5 |
-3.4 |
0.222 |
0 |
0 |
0 |
0.000 |
4 |
9 |
|
B |
21 |
7 |
13819 |
◊ |
A |
-x,y,-z+2 |
2_557 |
25 |
6 |
13762 |
207.6 |
0.3 |
0.712 |
3 |
2 |
0 |
0.000 |
5 |
10 |
|
[EDO]B:408 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
19 |
8 |
13819 |
121.7 |
3.7 |
0.479 |
1 |
0 |
0 |
0.000 |
6 |
11 |
|
[EDO]A:404 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
23 |
7 |
13762 |
118.8 |
4.0 |
0.519 |
1 |
0 |
0 |
0.000 |
12 |
|
[EDO]C:403 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
22 |
8 |
13642 |
118.3 |
4.0 |
0.520 |
1 |
0 |
0 |
0.000 |
13 |
|
[EDO]B:406 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
23 |
8 |
13819 |
117.4 |
3.9 |
0.513 |
1 |
0 |
0 |
0.000 |
Average: |
118.1 |
4.0 |
0.517 |
1 |
0 |
0 |
0.000 |
7 |
14 |
|
[EDO]A:405 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
21 |
8 |
13762 |
117.0 |
3.4 |
0.514 |
2 |
0 |
0 |
0.000 |
8 |
15 |
|
[EDO]A:406 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
22 |
11 |
13762 |
115.8 |
3.7 |
0.503 |
2 |
0 |
0 |
0.000 |
9 |
16 |
|
[EDO]C:405 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
19 |
7 |
13642 |
114.1 |
3.8 |
0.522 |
3 |
0 |
0 |
0.000 |
10 |
17 |
|
[EDO]C:407 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
20 |
11 |
13642 |
113.9 |
4.1 |
0.705 |
2 |
0 |
0 |
0.000 |
11 |
18 |
|
[EDO]A:410 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
19 |
7 |
13762 |
113.9 |
3.8 |
0.521 |
3 |
0 |
0 |
0.000 |
12 |
19 |
|
[EDO]B:405 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
20 |
7 |
13819 |
112.6 |
3.9 |
0.515 |
2 |
0 |
0 |
0.000 |
13 |
20 |
|
[EDO]B:409 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
19 |
11 |
13819 |
109.1 |
3.7 |
0.506 |
2 |
0 |
0 |
0.000 |
14 |
21 |
|
[EDO]C:408 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
16 |
8 |
13642 |
108.2 |
2.3 |
0.384 |
1 |
0 |
0 |
0.000 |
15 |
22 |
|
[EDO]C:404 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
20 |
6 |
13642 |
106.4 |
4.0 |
0.580 |
3 |
0 |
0 |
0.000 |
16 |
23 |
|
[EDO]B:403 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
20 |
6 |
13819 |
105.8 |
4.0 |
0.579 |
3 |
0 |
0 |
0.000 |
17 |
24 |
|
[EDO]A:409 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
13762 |
105.7 |
2.0 |
0.401 |
3 |
0 |
0 |
0.000 |
18 |
25 |
|
[EDO]B:407 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
13819 |
104.9 |
2.1 |
0.232 |
2 |
0 |
0 |
0.000 |
19 |
26 |
|
[EDO]A:407 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
18 |
5 |
13762 |
99.1 |
2.6 |
0.432 |
2 |
0 |
0 |
0.000 |
27 |
|
[EDO]B:404 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
18 |
5 |
13819 |
97.7 |
2.7 |
0.441 |
2 |
0 |
0 |
0.000 |
Average: |
98.4 |
2.7 |
0.437 |
2 |
0 |
0 |
0.000 |
20 |
28 |
|
[EDO]C:406 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
18 |
5 |
13642 |
98.2 |
2.6 |
0.438 |
2 |
0 |
0 |
0.000 |
21 |
29 |
|
[EDO]A:403 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
20 |
6 |
13762 |
95.2 |
3.4 |
0.578 |
3 |
0 |
0 |
0.000 |
22 |
30 |
|
[EDO]A:408 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
13762 |
91.3 |
2.2 |
0.283 |
1 |
0 |
0 |
0.000 |
23 |
31 |
|
[SO4]A:402 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
13762 |
87.5 |
-10.5 |
0.900 |
2 |
0 |
0 |
0.113 |
24 |
32 |
|
[SO4]C:402 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
13642 |
87.2 |
-10.4 |
0.900 |
3 |
0 |
0 |
0.233 |
25 |
33 |
|
[SO4]B:402 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
13 |
5 |
13819 |
86.1 |
-10.3 |
0.900 |
3 |
0 |
0 |
0.115 |
26 |
34 |
|
[SO4]B:402 |
4 |
1 |
184 |
◊ |
A |
-x,y,-z+3 |
2_558 |
5 |
3 |
13762 |
52.4 |
-6.6 |
0.805 |
3 |
0 |
0 |
0.079 |
27 |
35 |
|
C |
5 |
2 |
13642 |
◊ |
C |
-x,y,-z+2 |
2_557 |
5 |
2 |
13642 |
52.3 |
0.3 |
0.732 |
2 |
0 |
0 |
0.000 |
28 |
36 |
|
[SO4]A:402 |
4 |
1 |
185 |
◊ |
B |
-x,y,-z+3 |
2_558 |
5 |
3 |
13819 |
51.8 |
-6.5 |
0.808 |
3 |
0 |
0 |
0.077 |
29 |
37 |
|
[SO4]C:402 |
4 |
1 |
185 |
◊ |
C |
-x,y,-z+3 |
2_558 |
5 |
3 |
13642 |
51.6 |
-6.5 |
0.807 |
3 |
0 |
0 |
0.155 |
30 |
38 |
|
[ZN]C:401 |
1 |
1 |
98 |
cf |
C |
x,y,z |
1_555 |
11 |
6 |
13642 |
50.3 |
-37.2 |
0.000 |
0 |
0 |
0 |
0.741 |
39 |
|
[ZN]A:401 |
1 |
1 |
98 |
cf |
A |
x,y,z |
1_555 |
11 |
6 |
13762 |
50.2 |
-37.3 |
0.000 |
0 |
0 |
0 |
0.741 |
40 |
|
[ZN]B:401 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
13819 |
50.1 |
-37.2 |
0.000 |
0 |
0 |
0 |
0.741 |
Average: |
50.2 |
-37.2 |
0.000 |
0 |
0 |
0 |
0.741 |
31 |
41 |
|
[EDO]B:403 |
3 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
10 |
3 |
13642 |
44.2 |
0.8 |
0.682 |
0 |
0 |
0 |
0.000 |
32 |
42 |
|
[EDO]C:404 |
3 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
13762 |
43.1 |
0.8 |
0.674 |
0 |
0 |
0 |
0.000 |
33 |
43 |
|
[EDO]A:403 |
3 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
13819 |
40.3 |
0.7 |
0.684 |
0 |
0 |
0 |
0.000 |
34 |
44 |
|
[EDO]A:405 |
3 |
1 |
184 |
f |
[EDO]A:403 |
x,y,z |
1_555 |
3 |
1 |
183 |
39.4 |
2.0 |
1.000 |
1 |
0 |
0 |
0.000 |
35 |
45 |
|
[EDO]A:408 |
3 |
1 |
185 |
f |
[EDO]A:406 |
x,y,z |
1_555 |
2 |
1 |
184 |
21.9 |
0.5 |
1.000 |
1 |
0 |
0 |
0.000 |
36 |
46 |
|
[SO4]C:402 |
2 |
1 |
185 |
◊ |
[SO4]C:402 |
-x,y,-z+3 |
2_558 |
2 |
1 |
185 |
16.3 |
-3.9 |
0.960 |
0 |
0 |
0 |
0.039 |
37 |
47 |
|
[SO4]B:402 |
3 |
1 |
184 |
◊ |
[SO4]A:402 |
-x,y,-z+3 |
2_558 |
2 |
1 |
185 |
16.3 |
-3.9 |
0.976 |
0 |
0 |
0 |
0.038 |
38 |
48 |
|
C |
2 |
2 |
13642 |
f |
[EDO]A:408 |
x-1/2,y-1/2,z |
3_445 |
2 |
1 |
185 |
15.2 |
0.4 |
0.642 |
0 |
0 |
0 |
0.000 |
39 |
49 |
|
[EDO]A:410 |
2 |
1 |
184 |
f |
B |
-x,y,-z+3 |
2_558 |
2 |
1 |
13819 |
9.5 |
0.1 |
0.761 |
0 |
0 |
0 |
0.000 |
40 |
50 |
|
[EDO]C:405 |
1 |
1 |
184 |
f |
C |
-x,y,-z+3 |
2_558 |
2 |
1 |
13642 |
8.4 |
0.1 |
0.743 |
0 |
0 |
0 |
0.000 |
41 |
51 |
|
[EDO]B:408 |
1 |
1 |
184 |
f |
[EDO]B:406 |
x,y,z |
1_555 |
2 |
1 |
184 |
7.5 |
0.4 |
1.000 |
0 |
0 |
0 |
0.000 |
42 |
52 |
|
[EDO]B:405 |
1 |
1 |
184 |
f |
A |
-x,y,-z+3 |
2_558 |
2 |
1 |
13762 |
6.9 |
0.0 |
0.713 |
0 |
0 |
0 |
0.000 |
43 |
53 |
|
[EDO]A:407 |
1 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
1 |
1 |
13642 |
2.6 |
0.1 |
0.864 |
0 |
0 |
0 |
0.000 |
54 |
|
[EDO]B:404 |
1 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
13762 |
1.5 |
0.0 |
0.847 |
0 |
0 |
0 |
0.000 |
Average: |
2.1 |
0.0 |
0.855 |
0 |
0 |
0 |
0.000 |
44 |
55 |
|
[EDO]C:406 |
1 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
13819 |
2.3 |
0.1 |
0.863 |
0 |
0 |
0 |
0.000 |
|