## |
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 |
|
D |
146 |
37 |
8848 |
◊ |
B |
y,x,-z+1 |
7_556 |
138 |
37 |
8849 |
1343.5 |
-7.7 |
0.641 |
18 |
11 |
0 |
0.461 |
2 |
|
A |
148 |
39 |
8911 |
◊ |
A |
y,x,-z+1 |
7_556 |
146 |
39 |
8911 |
1340.9 |
-9.6 |
0.608 |
8 |
10 |
0 |
0.461 |
3 |
|
E |
144 |
37 |
9141 |
◊ |
C |
x,y,z |
1_555 |
146 |
38 |
9128 |
1337.6 |
-6.1 |
0.732 |
17 |
9 |
0 |
0.461 |
4 |
|
F |
139 |
39 |
8893 |
◊ |
F |
y,x,-z+1 |
7_556 |
137 |
39 |
8893 |
1323.9 |
-8.2 |
0.622 |
16 |
10 |
0 |
0.461 |
Average: |
1336.5 |
-7.9 |
0.651 |
15 |
10 |
0 |
0.461 |
2 |
5 |
|
C |
92 |
23 |
9128 |
◊ |
A |
x,y,z |
1_555 |
72 |
18 |
8911 |
733.5 |
-7.4 |
0.179 |
4 |
5 |
0 |
0.446 |
6 |
|
F |
89 |
24 |
8893 |
◊ |
D |
x,y,z |
1_555 |
69 |
21 |
8848 |
730.4 |
-5.5 |
0.254 |
5 |
6 |
0 |
0.446 |
7 |
|
B |
72 |
20 |
8849 |
◊ |
A |
x,y,z |
1_555 |
88 |
23 |
8911 |
728.7 |
-6.2 |
0.232 |
3 |
5 |
0 |
0.446 |
8 |
|
C |
69 |
20 |
9128 |
◊ |
B |
x,y,z |
1_555 |
92 |
24 |
8849 |
720.9 |
-7.8 |
0.198 |
5 |
5 |
0 |
0.446 |
9 |
|
F |
62 |
16 |
8893 |
◊ |
E |
x,y,z |
1_555 |
91 |
23 |
9141 |
706.3 |
-7.6 |
0.160 |
5 |
5 |
0 |
0.446 |
10 |
|
E |
70 |
20 |
9141 |
◊ |
D |
x,y,z |
1_555 |
89 |
24 |
8848 |
703.6 |
-6.5 |
0.261 |
4 |
5 |
0 |
0.446 |
Average: |
720.6 |
-6.8 |
0.214 |
4 |
5 |
0 |
0.446 |
3 |
11 |
|
D |
56 |
14 |
8848 |
◊ |
C |
x,y,z |
1_555 |
53 |
15 |
9128 |
487.8 |
-6.3 |
0.306 |
2 |
1 |
0 |
0.516 |
12 |
|
F |
61 |
14 |
8893 |
◊ |
B |
y,x,-z+1 |
7_556 |
52 |
13 |
8849 |
483.3 |
-6.2 |
0.326 |
3 |
2 |
0 |
0.516 |
13 |
|
C |
54 |
14 |
9128 |
◊ |
A |
y,x,-z+1 |
7_556 |
53 |
14 |
8911 |
481.8 |
-5.7 |
0.361 |
4 |
2 |
0 |
0.516 |
14 |
|
E |
50 |
13 |
9141 |
◊ |
B |
x,y,z |
1_555 |
57 |
14 |
8849 |
479.1 |
-6.5 |
0.264 |
4 |
2 |
0 |
0.516 |
15 |
|
F |
48 |
13 |
8893 |
◊ |
E |
y,x,-z+1 |
7_556 |
53 |
14 |
9141 |
470.2 |
-6.1 |
0.289 |
4 |
1 |
0 |
0.516 |
16 |
|
D |
52 |
13 |
8848 |
◊ |
A |
y,x,-z+1 |
7_556 |
54 |
14 |
8911 |
460.4 |
-7.2 |
0.248 |
3 |
1 |
0 |
0.516 |
Average: |
477.1 |
-6.3 |
0.299 |
3 |
2 |
0 |
0.516 |
4 |
17 |
|
C |
35 |
12 |
9128 |
◊ |
D |
x-1/2,-y+3/2,-z+5/4 |
6_466 |
31 |
10 |
8848 |
332.1 |
1.4 |
0.826 |
3 |
4 |
0 |
0.003 |
5 |
18 |
|
C |
16 |
5 |
9128 |
◊ |
E |
x-1/2,-y+3/2,-z+5/4 |
6_466 |
14 |
5 |
9141 |
135.0 |
0.4 |
0.751 |
2 |
1 |
0 |
0.004 |
6 |
19 |
|
[SO4]D:602 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
8848 |
52.0 |
-6.4 |
0.823 |
1 |
0 |
0 |
0.278 |
20 |
|
[SO4]A:601 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
8849 |
49.0 |
-5.7 |
0.841 |
1 |
0 |
0 |
0.278 |
Average: |
50.5 |
-6.1 |
0.832 |
1 |
0 |
0 |
0.278 |
7 |
21 |
|
[SO4]A:601 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
12 |
5 |
8911 |
50.3 |
-6.2 |
0.822 |
1 |
0 |
0 |
0.101 |
22 |
|
[SO4]D:602 |
4 |
1 |
187 |
◊ |
F |
x,y,z |
1_555 |
8 |
4 |
8893 |
41.2 |
-5.2 |
0.787 |
1 |
0 |
0 |
0.101 |
Average: |
45.8 |
-5.7 |
0.805 |
1 |
0 |
0 |
0.101 |
8 |
23 |
|
[SO4]D:602 |
5 |
1 |
187 |
◊ |
E |
x,y,z |
1_555 |
10 |
5 |
9141 |
49.4 |
-6.0 |
0.822 |
1 |
0 |
0 |
0.102 |
24 |
|
[SO4]A:601 |
5 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
8 |
5 |
9128 |
46.0 |
-5.6 |
0.845 |
1 |
0 |
0 |
0.102 |
Average: |
47.7 |
-5.8 |
0.833 |
1 |
0 |
0 |
0.102 |
9 |
25 |
|
C |
10 |
4 |
9128 |
f |
[CD]D:209 |
x-1/2,-y+3/2,-z+5/4 |
6_466 |
1 |
1 |
112 |
49.1 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.132 |
10 |
26 |
|
[CD]C:205 |
1 |
1 |
112 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
9128 |
42.6 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.268 |
27 |
|
[CD]A:201 |
1 |
1 |
112 |
◊ |
A |
y,x,-z+1 |
7_556 |
6 |
2 |
8911 |
42.3 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.268 |
28 |
|
[CD]D:204 |
1 |
1 |
112 |
◊ |
B |
y,x,-z+1 |
7_556 |
6 |
2 |
8849 |
42.2 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.268 |
29 |
|
[CD]E:203 |
1 |
1 |
112 |
◊ |
E |
x,y,z |
1_555 |
6 |
2 |
9141 |
42.0 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.268 |
30 |
|
[CD]F:206 |
1 |
1 |
112 |
◊ |
F |
y,x,-z+1 |
7_556 |
6 |
2 |
8893 |
41.6 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.268 |
31 |
|
[CD]B:202 |
1 |
1 |
112 |
◊ |
D |
y,x,-z+1 |
7_556 |
6 |
2 |
8848 |
41.1 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.268 |
Average: |
41.9 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.268 |
11 |
32 |
|
[CD]C:210 |
1 |
1 |
112 |
f |
F |
x-1/2,-y+3/2,-z+5/4 |
6_466 |
5 |
3 |
8893 |
40.4 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.174 |
12 |
33 |
|
A |
7 |
3 |
8911 |
◊ |
E |
x-1/2,-y+3/2,-z+5/4 |
6_466 |
5 |
3 |
9141 |
40.2 |
0.3 |
0.721 |
0 |
0 |
0 |
0.000 |
13 |
34 |
|
[CD]D:209 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
8848 |
40.1 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.021 |
14 |
35 |
|
[CD]E:203 |
1 |
1 |
112 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
9128 |
40.0 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.270 |
36 |
|
[CD]D:204 |
1 |
1 |
112 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
8848 |
39.9 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.270 |
37 |
|
[CD]F:206 |
1 |
1 |
112 |
f |
F |
x,y,z |
1_555 |
8 |
5 |
8893 |
39.5 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.270 |
38 |
|
[CD]B:202 |
1 |
1 |
112 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
8849 |
39.4 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.270 |
39 |
|
[CD]C:205 |
1 |
1 |
112 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
9141 |
39.0 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.270 |
40 |
|
[CD]A:201 |
1 |
1 |
112 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
8911 |
38.8 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.270 |
Average: |
39.4 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.270 |
15 |
41 |
|
[CD]C:210 |
1 |
1 |
112 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
9128 |
37.2 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.019 |
16 |
42 |
|
[NA]A:211 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
8849 |
36.3 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.113 |
43 |
|
[NA]D:212 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
6 |
3 |
9141 |
35.6 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.113 |
44 |
|
[NA]A:211 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
8911 |
35.4 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.113 |
45 |
|
[NA]D:212 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
6 |
3 |
8893 |
35.0 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.113 |
46 |
|
[NA]A:211 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
9128 |
32.1 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.113 |
47 |
|
[NA]D:212 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
8848 |
30.9 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.113 |
Average: |
34.2 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.113 |
17 |
48 |
|
A |
4 |
1 |
8911 |
◊ |
F |
x-1/2,-y+3/2,-z+5/4 |
6_466 |
4 |
2 |
8893 |
32.1 |
0.6 |
0.803 |
1 |
1 |
0 |
0.000 |
18 |
49 |
|
[CD]A:207 |
1 |
1 |
112 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
8849 |
31.8 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.106 |
50 |
|
[CD]D:208 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
8848 |
31.6 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.106 |
51 |
|
[CD]D:208 |
1 |
1 |
112 |
◊ |
F |
x,y,z |
1_555 |
4 |
2 |
8893 |
31.4 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.106 |
52 |
|
[CD]A:207 |
1 |
1 |
112 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
8911 |
31.1 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.106 |
53 |
|
[CD]A:207 |
1 |
1 |
112 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
9128 |
30.4 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.106 |
54 |
|
[CD]D:208 |
1 |
1 |
112 |
◊ |
E |
x,y,z |
1_555 |
4 |
2 |
9141 |
30.2 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.106 |
Average: |
31.1 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.106 |
19 |
55 |
|
[SO4]A:601 |
1 |
1 |
185 |
◊ |
[NA]A:211 |
x,y,z |
1_555 |
1 |
1 |
125 |
22.8 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.061 |
56 |
|
[SO4]D:602 |
1 |
1 |
187 |
◊ |
[NA]D:212 |
x,y,z |
1_555 |
1 |
1 |
125 |
22.8 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.061 |
Average: |
22.8 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.061 |
20 |
57 |
|
C |
4 |
2 |
9128 |
◊ |
F |
x-1/2,-y+3/2,-z+5/4 |
6_466 |
4 |
2 |
8893 |
22.0 |
0.6 |
0.823 |
0 |
0 |
0 |
0.000 |
21 |
58 |
|
[SO4]D:602 |
4 |
1 |
187 |
◊ |
[CD]D:208 |
x,y,z |
1_555 |
1 |
1 |
112 |
6.5 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.015 |
59 |
|
[SO4]A:601 |
4 |
1 |
185 |
◊ |
[CD]A:207 |
x,y,z |
1_555 |
1 |
1 |
112 |
6.0 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.015 |
Average: |
6.2 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.015 |
22 |
60 |
|
C |
2 |
1 |
9128 |
f |
[NA]D:212 |
x-1/2,-y+3/2,-z+5/4 |
6_466 |
1 |
1 |
125 |
6.4 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.010 |
23 |
61 |
|
[CD]B:202 |
1 |
1 |
112 |
◊ |
F |
y,x,-z+1 |
7_556 |
2 |
1 |
8893 |
6.0 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.019 |
62 |
|
[CD]F:206 |
1 |
1 |
112 |
◊ |
E |
y,x,-z+1 |
7_556 |
2 |
1 |
9141 |
5.0 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.019 |
63 |
|
[CD]D:204 |
1 |
1 |
112 |
◊ |
A |
y,x,-z+1 |
7_556 |
2 |
1 |
8911 |
4.9 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.019 |
64 |
|
[CD]A:201 |
1 |
1 |
112 |
◊ |
C |
y,x,-z+1 |
7_556 |
1 |
1 |
9128 |
4.3 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.019 |
65 |
|
[CD]E:203 |
1 |
1 |
112 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
8848 |
4.0 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.019 |
66 |
|
[CD]C:205 |
1 |
1 |
112 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
8849 |
3.6 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.019 |
Average: |
4.6 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.019 |
|