## |
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 |
|
O |
381 |
94 |
14020 |
◊ |
C |
x,y,z |
1_555 |
356 |
84 |
11791 |
3596.3 |
-29.5 |
0.197 |
59 |
20 |
0 |
0.664 |
2 |
|
M |
375 |
93 |
14067 |
◊ |
A |
x,y,z |
1_555 |
352 |
84 |
11695 |
3570.8 |
-31.1 |
0.172 |
57 |
20 |
0 |
0.664 |
3 |
|
N |
379 |
94 |
14037 |
◊ |
B |
x,y,z |
1_555 |
355 |
83 |
11709 |
3562.4 |
-30.5 |
0.181 |
59 |
20 |
0 |
0.664 |
Average: |
3576.5 |
-30.4 |
0.183 |
58 |
20 |
0 |
0.664 |
2 |
4 |
|
N |
171 |
43 |
14037 |
◊ |
N |
x,-y,-z |
4_555 |
171 |
43 |
14037 |
1656.4 |
-31.7 |
0.011 |
6 |
0 |
0 |
0.589 |
5 |
|
O |
167 |
43 |
14020 |
◊ |
O |
-x,y,-z |
3_555 |
167 |
43 |
14020 |
1651.0 |
-31.7 |
0.012 |
6 |
0 |
0 |
0.589 |
6 |
|
M |
171 |
43 |
14067 |
◊ |
M |
-x,-y,z |
2_555 |
170 |
43 |
14067 |
1650.6 |
-31.4 |
0.013 |
6 |
0 |
0 |
0.589 |
Average: |
1652.6 |
-31.6 |
0.012 |
6 |
0 |
0 |
0.589 |
3 |
7 |
|
O |
38 |
12 |
14020 |
◊ |
N |
x,-y,-z |
4_555 |
49 |
19 |
14037 |
417.0 |
0.7 |
0.556 |
9 |
0 |
0 |
0.106 |
8 |
|
O |
47 |
17 |
14020 |
◊ |
M |
-x,y,-z |
3_555 |
37 |
10 |
14067 |
408.5 |
-1.2 |
0.468 |
10 |
0 |
0 |
0.106 |
9 |
|
N |
36 |
10 |
14037 |
◊ |
M |
-x,-y,z |
2_555 |
47 |
17 |
14067 |
405.5 |
-1.1 |
0.460 |
8 |
0 |
0 |
0.106 |
Average: |
410.3 |
-0.5 |
0.495 |
9 |
0 |
0 |
0.106 |
4 |
10 |
|
B |
38 |
11 |
11709 |
◊ |
A |
x-1/2,-y-1/2,-z-1/2 |
8_444 |
41 |
14 |
11695 |
367.8 |
1.1 |
0.780 |
7 |
1 |
0 |
0.000 |
5 |
11 |
|
N |
32 |
11 |
14037 |
◊ |
M |
x,y,z |
1_555 |
30 |
10 |
14067 |
321.2 |
-2.5 |
0.499 |
4 |
0 |
0 |
0.104 |
12 |
|
O |
32 |
11 |
14020 |
◊ |
N |
x,y,z |
1_555 |
29 |
10 |
14037 |
315.2 |
-2.0 |
0.540 |
5 |
1 |
0 |
0.104 |
13 |
|
O |
31 |
10 |
14020 |
◊ |
M |
x,y,z |
1_555 |
32 |
11 |
14067 |
312.9 |
-2.9 |
0.463 |
4 |
0 |
0 |
0.104 |
Average: |
316.4 |
-2.5 |
0.501 |
4 |
0 |
0 |
0.104 |
6 |
14 |
|
O |
26 |
7 |
14020 |
◊ |
A |
-x,y,-z |
3_555 |
20 |
4 |
11695 |
221.8 |
-3.0 |
0.201 |
3 |
2 |
0 |
0.035 |
15 |
|
M |
27 |
7 |
14067 |
◊ |
B |
-x,-y,z |
2_555 |
19 |
4 |
11709 |
220.3 |
-2.3 |
0.207 |
3 |
2 |
0 |
0.035 |
16 |
|
N |
26 |
7 |
14037 |
◊ |
C |
x,-y,-z |
4_555 |
19 |
4 |
11791 |
214.5 |
-3.0 |
0.183 |
3 |
2 |
0 |
0.035 |
Average: |
218.8 |
-2.8 |
0.197 |
3 |
2 |
0 |
0.035 |
7 |
17 |
|
A |
23 |
8 |
11695 |
◊ |
B |
-x-1/2,y-1/2,-z-1/2 |
7_444 |
24 |
9 |
11709 |
173.3 |
0.8 |
0.741 |
4 |
0 |
0 |
0.000 |
8 |
18 |
|
M |
16 |
8 |
14067 |
◊ |
B |
x,y,z |
1_555 |
19 |
5 |
11709 |
162.6 |
-2.3 |
0.327 |
0 |
0 |
0 |
0.018 |
19 |
|
O |
15 |
7 |
14020 |
◊ |
A |
x,y,z |
1_555 |
19 |
6 |
11695 |
160.3 |
-2.4 |
0.310 |
0 |
0 |
0 |
0.018 |
20 |
|
N |
16 |
8 |
14037 |
◊ |
C |
x,y,z |
1_555 |
18 |
5 |
11791 |
159.9 |
-2.2 |
0.335 |
0 |
0 |
0 |
0.018 |
Average: |
160.9 |
-2.3 |
0.324 |
0 |
0 |
0 |
0.018 |
9 |
21 |
|
B |
13 |
4 |
11709 |
◊ |
A |
x,y,z |
1_555 |
15 |
6 |
11695 |
152.1 |
1.8 |
0.854 |
3 |
4 |
0 |
0.002 |
22 |
|
C |
13 |
4 |
11791 |
◊ |
B |
x,y,z |
1_555 |
16 |
6 |
11709 |
149.7 |
1.7 |
0.846 |
3 |
3 |
0 |
0.002 |
23 |
|
C |
16 |
6 |
11791 |
◊ |
A |
x,y,z |
1_555 |
14 |
4 |
11695 |
149.5 |
1.5 |
0.826 |
3 |
4 |
0 |
0.002 |
Average: |
150.4 |
1.7 |
0.842 |
3 |
4 |
0 |
0.002 |
10 |
24 |
|
[DHY]N:539 |
12 |
1 |
315 |
f |
N |
x,y,z |
1_555 |
30 |
10 |
14037 |
140.1 |
2.5 |
0.207 |
6 |
0 |
0 |
0.006 |
11 |
25 |
|
[DHY]O:540 |
12 |
1 |
314 |
f |
O |
x,y,z |
1_555 |
24 |
8 |
14020 |
134.4 |
2.8 |
0.246 |
4 |
0 |
0 |
0.000 |
12 |
26 |
|
[GOL]C:202 |
6 |
1 |
218 |
f |
C |
x,y,z |
1_555 |
23 |
9 |
11791 |
133.0 |
0.1 |
0.644 |
3 |
0 |
0 |
0.014 |
13 |
27 |
|
[DHY]M:539 |
11 |
1 |
315 |
f |
M |
x,y,z |
1_555 |
26 |
8 |
14067 |
129.6 |
2.8 |
0.272 |
4 |
0 |
0 |
0.000 |
14 |
28 |
|
[GOL]A:203 |
6 |
1 |
219 |
f |
A |
x,y,z |
1_555 |
18 |
8 |
11695 |
129.2 |
-1.1 |
0.458 |
4 |
0 |
0 |
0.032 |
15 |
29 |
|
[GOL]O:1 |
6 |
1 |
219 |
f |
O |
x,y,z |
1_555 |
27 |
9 |
14020 |
127.8 |
-0.2 |
0.626 |
3 |
0 |
0 |
0.046 |
16 |
30 |
|
[GOL]N:1 |
6 |
1 |
216 |
f |
N |
x,y,z |
1_555 |
21 |
8 |
14037 |
127.4 |
0.1 |
0.696 |
6 |
0 |
0 |
0.066 |
17 |
31 |
|
[GOL]A:202 |
6 |
1 |
213 |
f |
A |
x,y,z |
1_555 |
21 |
9 |
11695 |
127.4 |
-0.5 |
0.562 |
1 |
0 |
0 |
0.010 |
18 |
32 |
|
[GOL]B:202 |
6 |
1 |
215 |
f |
B |
x,y,z |
1_555 |
22 |
9 |
11709 |
126.3 |
-0.3 |
0.556 |
4 |
0 |
0 |
0.021 |
19 |
33 |
|
[BME]A:204 |
4 |
1 |
206 |
f |
A |
x,y,z |
1_555 |
22 |
8 |
11695 |
118.6 |
-1.6 |
0.348 |
1 |
0 |
0 |
0.022 |
20 |
34 |
|
[BME]B:204 |
4 |
1 |
209 |
f |
B |
x,y,z |
1_555 |
23 |
10 |
11709 |
114.1 |
-0.7 |
0.542 |
3 |
0 |
0 |
0.020 |
21 |
35 |
|
A |
15 |
3 |
11695 |
◊ |
N |
-x-1/2,y-1/2,-z-1/2 |
7_444 |
13 |
4 |
14037 |
109.8 |
0.3 |
0.689 |
0 |
0 |
0 |
0.000 |
22 |
36 |
|
[DHY]M:539 |
11 |
1 |
315 |
◊ |
A |
x,y,z |
1_555 |
14 |
4 |
11695 |
92.5 |
1.5 |
0.147 |
0 |
0 |
0 |
0.000 |
23 |
37 |
|
[BME]B:203 |
4 |
1 |
206 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
11709 |
88.9 |
-0.3 |
0.461 |
1 |
0 |
0 |
0.007 |
24 |
38 |
|
[BME]B:203 |
4 |
1 |
206 |
◊ |
N |
x,y,z |
1_555 |
12 |
5 |
14037 |
87.6 |
-0.7 |
0.347 |
0 |
0 |
0 |
0.007 |
25 |
39 |
|
[DHY]O:540 |
11 |
1 |
314 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
11791 |
85.6 |
1.3 |
0.126 |
0 |
0 |
0 |
0.000 |
40 |
|
[DHY]N:539 |
10 |
1 |
315 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
11709 |
78.7 |
1.4 |
0.145 |
1 |
0 |
0 |
0.000 |
Average: |
82.2 |
1.3 |
0.135 |
1 |
0 |
0 |
0.000 |
26 |
41 |
|
[SO4]B:201 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
11709 |
82.3 |
-10.9 |
0.913 |
4 |
0 |
0 |
0.126 |
27 |
42 |
|
B |
10 |
4 |
11709 |
◊ |
M |
x-1/2,-y-1/2,-z-1/2 |
8_444 |
7 |
2 |
14067 |
78.6 |
-1.0 |
0.417 |
0 |
0 |
0 |
0.000 |
28 |
43 |
|
[SO4]A:201 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
11695 |
75.9 |
-10.9 |
0.757 |
4 |
0 |
0 |
0.141 |
29 |
44 |
|
[SO4]C:201 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
11791 |
73.7 |
-9.9 |
0.865 |
4 |
0 |
0 |
0.132 |
30 |
45 |
|
[SO4]N:4 |
4 |
1 |
186 |
f |
N |
x,y,z |
1_555 |
10 |
4 |
14037 |
52.3 |
-5.4 |
0.924 |
3 |
0 |
0 |
0.174 |
31 |
46 |
|
[FE]N:600 |
1 |
1 |
137 |
f |
N |
x,y,z |
1_555 |
11 |
5 |
14037 |
49.4 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.305 |
47 |
|
[FE]O:600 |
1 |
1 |
137 |
f |
O |
x,y,z |
1_555 |
11 |
5 |
14020 |
49.1 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.305 |
48 |
|
[FE]M:600 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
10 |
5 |
14067 |
48.9 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.305 |
Average: |
49.1 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.305 |
32 |
49 |
|
[CO3]M:1 |
4 |
1 |
164 |
◊ |
M |
x,y,z |
1_555 |
6 |
3 |
14067 |
46.0 |
1.0 |
0.721 |
0 |
0 |
0 |
0.000 |
33 |
50 |
|
[BME]B:204 |
4 |
1 |
209 |
◊ |
N |
x,y,z |
1_555 |
5 |
1 |
14037 |
45.3 |
-0.3 |
0.325 |
0 |
0 |
0 |
0.003 |
34 |
51 |
|
[DHY]M:539 |
4 |
1 |
315 |
f |
[FE]M:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
40.8 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.141 |
52 |
|
[DHY]O:540 |
4 |
1 |
314 |
f |
[FE]O:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
40.3 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.141 |
53 |
|
[DHY]N:539 |
4 |
1 |
315 |
f |
[FE]N:600 |
x,y,z |
1_555 |
1 |
1 |
137 |
39.8 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.141 |
Average: |
40.3 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.141 |
35 |
54 |
|
N |
3 |
1 |
14037 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
11695 |
40.7 |
1.0 |
0.888 |
2 |
0 |
0 |
0.000 |
55 |
|
O |
3 |
1 |
14020 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
11709 |
40.6 |
1.0 |
0.887 |
2 |
0 |
0 |
0.000 |
56 |
|
M |
3 |
1 |
14067 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
11791 |
39.3 |
0.9 |
0.884 |
2 |
0 |
0 |
0.000 |
Average: |
40.2 |
1.0 |
0.886 |
2 |
0 |
0 |
0.000 |
36 |
57 |
|
C |
6 |
2 |
11791 |
◊ |
A |
x-1/2,-y-1/2,-z-1/2 |
8_444 |
4 |
1 |
11695 |
35.3 |
0.2 |
0.685 |
0 |
0 |
0 |
0.000 |
37 |
58 |
|
[CL]O:539 |
1 |
1 |
125 |
f |
O |
x,y,z |
1_555 |
4 |
3 |
14020 |
30.9 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.081 |
38 |
59 |
|
[GOL]N:1 |
2 |
1 |
216 |
◊ |
C |
x,-y,-z |
4_555 |
1 |
1 |
11791 |
21.3 |
-0.3 |
0.257 |
0 |
0 |
0 |
0.000 |
39 |
60 |
|
[GOL]O:1 |
2 |
1 |
219 |
◊ |
A |
-x,y,-z |
3_555 |
1 |
1 |
11695 |
19.6 |
-0.2 |
0.263 |
0 |
0 |
0 |
0.000 |
40 |
61 |
|
[FE]N:600 |
1 |
1 |
137 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
11709 |
17.7 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.021 |
62 |
|
[FE]M:600 |
1 |
1 |
137 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
11695 |
17.6 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.021 |
63 |
|
[FE]O:600 |
1 |
1 |
137 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
11791 |
17.4 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.021 |
Average: |
17.6 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.021 |
41 |
64 |
|
B |
5 |
3 |
11709 |
◊ |
B |
-x-1,-y,z |
2_455 |
5 |
3 |
11709 |
15.3 |
-0.4 |
0.475 |
0 |
0 |
0 |
0.000 |
42 |
65 |
|
[CO3]M:1 |
3 |
1 |
164 |
f |
N |
-x,-y,z |
2_555 |
2 |
1 |
14037 |
13.5 |
0.2 |
0.338 |
0 |
0 |
0 |
0.000 |
43 |
66 |
|
[SO4]N:4 |
4 |
1 |
186 |
◊ |
O |
x,-y,-z |
4_555 |
2 |
1 |
14020 |
13.2 |
-1.1 |
0.875 |
0 |
0 |
0 |
0.009 |
44 |
67 |
|
[DHY]N:539 |
3 |
1 |
315 |
◊ |
N |
x,-y,-z |
4_555 |
1 |
1 |
14037 |
7.3 |
-0.0 |
0.175 |
0 |
0 |
0 |
0.000 |
45 |
68 |
|
[DHY]O:540 |
1 |
1 |
314 |
◊ |
O |
-x,y,-z |
3_555 |
1 |
1 |
14020 |
3.2 |
-0.0 |
0.185 |
0 |
0 |
0 |
0.000 |
|