## |
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 |
|
N |
382 |
94 |
14077 |
◊ |
B |
x,y,z |
1_555 |
359 |
84 |
11779 |
3575.2 |
-29.4 |
0.201 |
57 |
19 |
0 |
0.557 |
2 |
|
O |
377 |
96 |
14079 |
◊ |
C |
x,y,z |
1_555 |
349 |
81 |
11801 |
3522.0 |
-29.2 |
0.188 |
55 |
19 |
0 |
0.557 |
3 |
|
M |
375 |
95 |
13955 |
◊ |
A |
x,y,z |
1_555 |
352 |
83 |
11837 |
3517.4 |
-28.5 |
0.213 |
56 |
19 |
0 |
0.557 |
Average: |
3538.2 |
-29.0 |
0.201 |
56 |
19 |
0 |
0.557 |
2 |
4 |
|
N |
171 |
43 |
14077 |
◊ |
N |
x,-y,-z |
4_555 |
171 |
43 |
14077 |
1651.9 |
-31.5 |
0.013 |
6 |
0 |
0 |
0.375 |
5 |
|
M |
170 |
43 |
13955 |
◊ |
M |
-x,-y,z |
2_555 |
170 |
43 |
13955 |
1644.8 |
-30.9 |
0.015 |
6 |
0 |
0 |
0.375 |
6 |
|
O |
167 |
43 |
14079 |
◊ |
O |
-x,y,-z |
3_555 |
167 |
43 |
14079 |
1643.5 |
-31.5 |
0.011 |
6 |
0 |
0 |
0.375 |
Average: |
1646.7 |
-31.3 |
0.013 |
6 |
0 |
0 |
0.375 |
3 |
7 |
|
O |
47 |
17 |
14079 |
◊ |
M |
-x,y,-z |
3_555 |
38 |
11 |
13955 |
409.5 |
0.4 |
0.507 |
11 |
0 |
0 |
0.087 |
8 |
|
N |
38 |
10 |
14077 |
◊ |
M |
-x,-y,z |
2_555 |
45 |
17 |
13955 |
408.8 |
0.4 |
0.508 |
12 |
0 |
0 |
0.087 |
9 |
|
O |
37 |
11 |
14079 |
◊ |
N |
x,-y,-z |
4_555 |
47 |
18 |
14077 |
405.4 |
-1.2 |
0.490 |
11 |
0 |
0 |
0.087 |
Average: |
407.9 |
-0.1 |
0.502 |
11 |
0 |
0 |
0.087 |
4 |
10 |
|
B |
38 |
11 |
11779 |
◊ |
A |
x-1/2,-y-1/2,-z-1/2 |
8_444 |
42 |
15 |
11837 |
363.1 |
0.2 |
0.663 |
7 |
2 |
0 |
0.000 |
5 |
11 |
|
N |
31 |
12 |
14077 |
◊ |
M |
x,y,z |
1_555 |
32 |
11 |
13955 |
310.9 |
-2.8 |
0.460 |
4 |
0 |
0 |
0.076 |
12 |
|
O |
29 |
10 |
14079 |
◊ |
M |
x,y,z |
1_555 |
30 |
11 |
13955 |
308.4 |
-2.8 |
0.450 |
4 |
0 |
0 |
0.076 |
13 |
|
O |
30 |
11 |
14079 |
◊ |
N |
x,y,z |
1_555 |
32 |
11 |
14077 |
308.2 |
-1.7 |
0.567 |
5 |
2 |
0 |
0.076 |
Average: |
309.2 |
-2.5 |
0.492 |
4 |
1 |
0 |
0.076 |
6 |
14 |
|
N |
27 |
7 |
14077 |
◊ |
C |
x,-y,-z |
4_555 |
18 |
3 |
11801 |
218.3 |
-3.0 |
0.159 |
3 |
2 |
0 |
0.030 |
15 |
|
O |
26 |
7 |
14079 |
◊ |
A |
-x,y,-z |
3_555 |
18 |
3 |
11837 |
216.5 |
-2.2 |
0.190 |
3 |
2 |
0 |
0.030 |
16 |
|
M |
27 |
7 |
13955 |
◊ |
B |
-x,-y,z |
2_555 |
19 |
4 |
11779 |
206.6 |
-2.7 |
0.186 |
3 |
2 |
0 |
0.030 |
Average: |
213.8 |
-2.7 |
0.178 |
3 |
2 |
0 |
0.030 |
7 |
17 |
|
A |
26 |
9 |
11837 |
◊ |
B |
-x-1/2,y-1/2,-z-1/2 |
7_444 |
28 |
10 |
11779 |
214.3 |
1.2 |
0.760 |
4 |
0 |
0 |
0.000 |
8 |
18 |
|
O |
15 |
8 |
14079 |
◊ |
A |
x,y,z |
1_555 |
19 |
6 |
11837 |
160.2 |
-2.3 |
0.311 |
0 |
0 |
0 |
0.016 |
19 |
|
M |
15 |
7 |
13955 |
◊ |
B |
x,y,z |
1_555 |
18 |
5 |
11779 |
155.1 |
-2.3 |
0.309 |
0 |
0 |
0 |
0.016 |
20 |
|
N |
15 |
7 |
14077 |
◊ |
C |
x,y,z |
1_555 |
17 |
5 |
11801 |
154.2 |
-2.1 |
0.300 |
0 |
0 |
0 |
0.016 |
Average: |
156.5 |
-2.2 |
0.307 |
0 |
0 |
0 |
0.016 |
9 |
21 |
|
C |
15 |
7 |
11801 |
◊ |
A |
x,y,z |
1_555 |
13 |
4 |
11837 |
149.4 |
1.1 |
0.782 |
3 |
4 |
0 |
0.005 |
22 |
|
C |
14 |
4 |
11801 |
◊ |
B |
x,y,z |
1_555 |
15 |
6 |
11779 |
143.0 |
1.2 |
0.791 |
3 |
4 |
0 |
0.005 |
23 |
|
B |
14 |
4 |
11779 |
◊ |
A |
x,y,z |
1_555 |
18 |
7 |
11837 |
140.7 |
1.3 |
0.800 |
3 |
3 |
0 |
0.005 |
Average: |
144.4 |
1.2 |
0.791 |
3 |
4 |
0 |
0.005 |
10 |
24 |
|
[GOL]C:202 |
6 |
1 |
218 |
f |
C |
x,y,z |
1_555 |
22 |
9 |
11801 |
131.8 |
0.1 |
0.577 |
5 |
0 |
0 |
0.021 |
11 |
25 |
|
[GOL]B:202 |
6 |
1 |
219 |
f |
B |
x,y,z |
1_555 |
20 |
9 |
11779 |
130.9 |
-0.1 |
0.541 |
2 |
0 |
0 |
0.010 |
12 |
26 |
|
[GOL]N:539 |
6 |
1 |
215 |
f |
N |
x,y,z |
1_555 |
21 |
8 |
14077 |
127.9 |
-0.9 |
0.550 |
2 |
0 |
0 |
0.038 |
13 |
27 |
|
[GOL]M:1 |
6 |
1 |
215 |
f |
M |
x,y,z |
1_555 |
21 |
7 |
13955 |
125.5 |
0.1 |
0.685 |
6 |
0 |
0 |
0.046 |
14 |
28 |
|
[GOL]A:0 |
6 |
1 |
215 |
f |
A |
x,y,z |
1_555 |
20 |
9 |
11837 |
124.7 |
-0.4 |
0.637 |
3 |
0 |
0 |
0.015 |
15 |
29 |
|
[BME]A:202 |
4 |
1 |
203 |
f |
A |
x,y,z |
1_555 |
16 |
8 |
11837 |
119.0 |
-0.1 |
0.457 |
6 |
0 |
0 |
0.024 |
16 |
30 |
|
A |
15 |
3 |
11837 |
◊ |
N |
-x-1/2,y-1/2,-z-1/2 |
7_444 |
13 |
4 |
14077 |
114.2 |
0.5 |
0.710 |
1 |
0 |
0 |
0.000 |
17 |
31 |
|
[BME]M:542 |
4 |
1 |
206 |
f |
M |
x,y,z |
1_555 |
16 |
7 |
13955 |
107.9 |
-0.8 |
0.419 |
1 |
0 |
0 |
0.022 |
18 |
32 |
|
[BME]M:539 |
4 |
1 |
205 |
f |
M |
x,y,z |
1_555 |
20 |
6 |
13955 |
106.8 |
-1.0 |
0.430 |
3 |
0 |
0 |
0.042 |
19 |
33 |
|
[BME]N:1 |
4 |
1 |
208 |
f |
N |
x,y,z |
1_555 |
15 |
6 |
14077 |
93.4 |
-1.4 |
0.363 |
2 |
0 |
0 |
0.048 |
20 |
34 |
|
[GOL]M:2 |
6 |
1 |
217 |
f |
M |
x,y,z |
1_555 |
13 |
4 |
13955 |
91.6 |
-0.5 |
0.512 |
1 |
0 |
0 |
0.016 |
21 |
35 |
|
[SO4]M:6 |
5 |
1 |
186 |
f |
M |
x,y,z |
1_555 |
12 |
5 |
13955 |
91.5 |
-10.4 |
0.912 |
2 |
0 |
0 |
0.202 |
22 |
36 |
|
[BME]N:544 |
4 |
1 |
208 |
f |
N |
x,y,z |
1_555 |
16 |
5 |
14077 |
91.0 |
-0.7 |
0.422 |
2 |
0 |
0 |
0.033 |
23 |
37 |
|
[BME]M:541 |
4 |
1 |
209 |
f |
M |
x,y,z |
1_555 |
18 |
9 |
13955 |
90.5 |
-0.6 |
0.437 |
1 |
0 |
0 |
0.019 |
24 |
38 |
|
[BME]O:539 |
4 |
1 |
209 |
f |
O |
x,y,z |
1_555 |
16 |
8 |
14079 |
88.9 |
-0.6 |
0.429 |
1 |
0 |
0 |
0.024 |
39 |
|
[BME]N:543 |
4 |
1 |
205 |
f |
N |
x,y,z |
1_555 |
16 |
8 |
14077 |
88.6 |
-0.7 |
0.424 |
1 |
0 |
0 |
0.024 |
Average: |
88.8 |
-0.6 |
0.426 |
1 |
0 |
0 |
0.024 |
25 |
40 |
|
[BME]M:540 |
3 |
1 |
203 |
f |
M |
x,y,z |
1_555 |
13 |
4 |
13955 |
87.8 |
-0.6 |
0.512 |
2 |
0 |
0 |
0.027 |
26 |
41 |
|
B |
10 |
4 |
11779 |
◊ |
M |
x-1/2,-y-1/2,-z-1/2 |
8_444 |
7 |
2 |
13955 |
85.9 |
-0.0 |
0.588 |
0 |
0 |
0 |
0.000 |
27 |
42 |
|
[SO4]B:201 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
11779 |
81.0 |
-10.7 |
0.903 |
5 |
0 |
0 |
0.123 |
43 |
|
[SO4]A:201 |
5 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
11837 |
72.6 |
-10.4 |
0.756 |
4 |
0 |
0 |
0.123 |
Average: |
76.8 |
-10.5 |
0.829 |
5 |
0 |
0 |
0.123 |
28 |
44 |
|
[BME]O:539 |
4 |
1 |
209 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
11801 |
76.7 |
-0.1 |
0.393 |
0 |
0 |
0 |
0.000 |
45 |
|
[BME]N:543 |
4 |
1 |
205 |
◊ |
B |
x,y,z |
1_555 |
10 |
5 |
11779 |
75.4 |
-0.1 |
0.394 |
0 |
0 |
0 |
0.000 |
Average: |
76.0 |
-0.1 |
0.393 |
0 |
0 |
0 |
0.001 |
29 |
46 |
|
[SO4]N:4 |
5 |
1 |
184 |
f |
N |
x,y,z |
1_555 |
13 |
5 |
14077 |
76.4 |
-10.5 |
0.850 |
2 |
0 |
0 |
0.238 |
30 |
47 |
|
[SO4]O:7 |
5 |
1 |
185 |
f |
O |
x,y,z |
1_555 |
13 |
5 |
14079 |
76.1 |
-10.5 |
0.850 |
2 |
0 |
0 |
0.250 |
31 |
48 |
|
[BME]M:541 |
4 |
1 |
209 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
11837 |
75.6 |
0.8 |
0.564 |
1 |
0 |
0 |
0.000 |
32 |
49 |
|
[SO4]C:201 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
11801 |
75.1 |
-10.0 |
0.898 |
4 |
0 |
0 |
0.117 |
33 |
50 |
|
[BME]O:540 |
4 |
1 |
208 |
f |
O |
x,y,z |
1_555 |
10 |
4 |
14079 |
71.2 |
-1.4 |
0.345 |
1 |
0 |
0 |
0.041 |
34 |
51 |
|
[BME]O:541 |
4 |
1 |
204 |
◊ |
C |
x,y,z |
1_555 |
10 |
3 |
11801 |
68.3 |
0.3 |
0.486 |
0 |
0 |
0 |
0.000 |
35 |
52 |
|
[CO3]N:541 |
4 |
1 |
164 |
f |
M |
x,y,z |
1_555 |
8 |
4 |
13955 |
67.4 |
-0.0 |
0.461 |
0 |
0 |
0 |
0.000 |
36 |
53 |
|
[CO3]N:540 |
4 |
1 |
164 |
◊ |
N |
x,y,z |
1_555 |
13 |
5 |
14077 |
64.4 |
0.6 |
0.633 |
1 |
0 |
0 |
0.000 |
37 |
54 |
|
[CO3]O:1 |
4 |
1 |
164 |
f |
O |
x,y,z |
1_555 |
11 |
6 |
14079 |
63.9 |
0.2 |
0.566 |
2 |
0 |
0 |
0.015 |
38 |
55 |
|
[CO3]N:542 |
4 |
1 |
164 |
f |
N |
x,y,z |
1_555 |
13 |
6 |
14077 |
62.8 |
0.2 |
0.580 |
2 |
0 |
0 |
0.014 |
39 |
56 |
|
[CO3]M:543 |
4 |
1 |
164 |
f |
M |
x,y,z |
1_555 |
11 |
6 |
13955 |
62.0 |
0.2 |
0.570 |
3 |
0 |
0 |
0.020 |
40 |
57 |
|
[BME]M:539 |
4 |
1 |
205 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
11837 |
58.2 |
-0.1 |
0.520 |
1 |
0 |
0 |
0.005 |
41 |
58 |
|
[BME]O:540 |
3 |
1 |
208 |
◊ |
N |
x,-y,-z |
4_555 |
5 |
2 |
14077 |
54.0 |
1.7 |
0.679 |
0 |
0 |
0 |
0.000 |
42 |
59 |
|
[CO3]N:541 |
3 |
1 |
164 |
◊ |
N |
x,y,z |
1_555 |
11 |
5 |
14077 |
53.7 |
0.4 |
0.323 |
0 |
0 |
0 |
0.000 |
43 |
60 |
|
[BME]O:541 |
3 |
1 |
204 |
f |
O |
x,y,z |
1_555 |
10 |
6 |
14079 |
52.7 |
-2.1 |
0.336 |
1 |
0 |
0 |
0.055 |
44 |
61 |
|
[SO4]N:5 |
4 |
1 |
185 |
f |
M |
-x,-y,z |
2_555 |
8 |
4 |
13955 |
48.4 |
-4.7 |
0.956 |
2 |
0 |
0 |
0.099 |
45 |
62 |
|
[FE]N:600 |
1 |
1 |
137 |
f |
N |
x,y,z |
1_555 |
8 |
4 |
14077 |
48.3 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.183 |
63 |
|
[FE]M:600 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
6 |
4 |
13955 |
48.1 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.183 |
64 |
|
[FE]O:600 |
1 |
1 |
137 |
f |
O |
x,y,z |
1_555 |
7 |
4 |
14079 |
48.0 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.183 |
Average: |
48.1 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.183 |
46 |
65 |
|
B |
7 |
3 |
11779 |
◊ |
B |
-x-1,-y,z |
2_455 |
7 |
3 |
11779 |
47.0 |
0.6 |
0.747 |
0 |
2 |
0 |
0.000 |
47 |
66 |
|
[CO3]N:540 |
4 |
1 |
164 |
◊ |
O |
x,y,z |
1_555 |
10 |
3 |
14079 |
45.3 |
-0.1 |
0.532 |
0 |
0 |
0 |
0.000 |
48 |
67 |
|
O |
3 |
1 |
14079 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
11779 |
39.6 |
0.9 |
0.879 |
2 |
0 |
0 |
0.000 |
68 |
|
M |
3 |
1 |
13955 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
11801 |
38.8 |
0.9 |
0.883 |
2 |
0 |
0 |
0.000 |
69 |
|
N |
3 |
1 |
14077 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
11837 |
38.4 |
0.9 |
0.881 |
2 |
0 |
0 |
0.000 |
Average: |
39.0 |
0.9 |
0.881 |
2 |
0 |
0 |
0.000 |
49 |
70 |
|
[CO3]M:543 |
4 |
1 |
164 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
11837 |
38.0 |
-0.4 |
0.340 |
0 |
0 |
0 |
0.004 |
50 |
71 |
|
[CO3]O:1 |
4 |
1 |
164 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
11801 |
37.3 |
-0.4 |
0.344 |
0 |
0 |
0 |
0.004 |
51 |
72 |
|
[CO3]N:542 |
3 |
1 |
164 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
11779 |
37.2 |
-0.4 |
0.178 |
0 |
0 |
0 |
0.004 |
52 |
73 |
|
[CO3]N:542 |
3 |
1 |
164 |
f |
[FE]N:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
32.4 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.069 |
53 |
74 |
|
[CO3]O:1 |
3 |
1 |
164 |
f |
[FE]O:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
32.0 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.071 |
54 |
75 |
|
[CO3]M:543 |
3 |
1 |
164 |
f |
[FE]M:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
31.7 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.056 |
55 |
76 |
|
C |
8 |
2 |
11801 |
◊ |
A |
x-1/2,-y-1/2,-z-1/2 |
8_444 |
4 |
1 |
11837 |
28.3 |
0.2 |
0.664 |
0 |
0 |
0 |
0.000 |
56 |
77 |
|
[CO3]N:540 |
4 |
1 |
164 |
f |
N |
x,-y,-z |
4_555 |
3 |
2 |
14077 |
28.2 |
-0.7 |
0.181 |
0 |
0 |
0 |
0.015 |
57 |
78 |
|
A |
4 |
1 |
11837 |
◊ |
[BME]N:1 |
-x-1/2,y-1/2,-z-1/2 |
7_444 |
2 |
1 |
208 |
26.5 |
1.0 |
0.555 |
0 |
0 |
0 |
0.000 |
58 |
79 |
|
[FE]M:600 |
1 |
1 |
137 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
11837 |
22.7 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.023 |
80 |
|
[FE]O:600 |
1 |
1 |
137 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
11801 |
21.4 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.023 |
81 |
|
[FE]N:600 |
1 |
1 |
137 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
11779 |
20.7 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.023 |
Average: |
21.6 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.023 |
59 |
82 |
|
[CO3]N:540 |
3 |
1 |
164 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
11801 |
22.1 |
-0.2 |
0.162 |
0 |
0 |
0 |
0.000 |
60 |
83 |
|
[GOL]M:1 |
2 |
1 |
215 |
◊ |
B |
-x,-y,z |
2_555 |
1 |
1 |
11779 |
21.1 |
-0.2 |
0.273 |
0 |
0 |
0 |
0.000 |
61 |
84 |
|
[GOL]N:539 |
2 |
1 |
215 |
◊ |
C |
x,-y,-z |
4_555 |
1 |
1 |
11801 |
21.0 |
-0.1 |
0.281 |
0 |
0 |
0 |
0.000 |
62 |
85 |
|
[CO3]M:543 |
3 |
1 |
164 |
f |
[BME]M:541 |
x,y,z |
1_555 |
3 |
1 |
209 |
19.3 |
0.6 |
0.301 |
0 |
0 |
0 |
0.000 |
63 |
86 |
|
[CO3]N:542 |
3 |
1 |
164 |
f |
[BME]N:543 |
x,y,z |
1_555 |
2 |
1 |
205 |
18.9 |
0.6 |
0.261 |
0 |
0 |
0 |
0.000 |
64 |
87 |
|
[CO3]O:1 |
3 |
1 |
164 |
f |
[BME]O:539 |
x,y,z |
1_555 |
2 |
1 |
209 |
18.8 |
0.6 |
0.261 |
0 |
0 |
0 |
0.000 |
65 |
88 |
|
[SO4]N:5 |
4 |
1 |
185 |
◊ |
N |
x,y,z |
1_555 |
2 |
1 |
14077 |
16.0 |
-1.5 |
0.786 |
0 |
0 |
0 |
0.009 |
66 |
89 |
|
[BME]N:544 |
1 |
1 |
208 |
◊ |
M |
-x,-y,z |
2_555 |
1 |
1 |
13955 |
7.7 |
-0.0 |
0.479 |
0 |
0 |
0 |
0.000 |
67 |
90 |
|
[SO4]M:6 |
1 |
1 |
186 |
◊ |
M |
-x,-y,z |
2_555 |
1 |
1 |
13955 |
6.5 |
-0.9 |
0.494 |
0 |
0 |
0 |
0.016 |
68 |
91 |
|
[SO4]M:6 |
2 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
11779 |
2.7 |
-0.4 |
0.639 |
0 |
0 |
0 |
0.000 |
69 |
92 |
|
[SO4]N:4 |
2 |
1 |
184 |
◊ |
N |
-x-1,-y,z |
2_455 |
1 |
1 |
14077 |
1.4 |
-0.2 |
0.838 |
0 |
0 |
0 |
0.000 |
|