## |
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 |
77 |
31 |
15228 |
◊ |
B |
x,y,z |
1_555 |
79 |
31 |
15171 |
725.2 |
0.9 |
0.683 |
13 |
3 |
0 |
0.020 |
2 |
2 |
|
E |
66 |
17 |
15213 |
◊ |
B |
x,y,z |
1_555 |
70 |
20 |
15171 |
650.4 |
-4.2 |
0.283 |
15 |
5 |
0 |
0.000 |
3 |
|
E |
69 |
18 |
15213 |
◊ |
C |
x-1/2,-y-3/2,-z |
4_435 |
62 |
16 |
15228 |
628.0 |
-4.7 |
0.255 |
12 |
5 |
0 |
0.000 |
4 |
|
D |
63 |
16 |
15204 |
◊ |
C |
-x+3/2,-y-1,z-1/2 |
2_644 |
68 |
19 |
15228 |
604.2 |
-5.2 |
0.230 |
13 |
3 |
0 |
0.000 |
5 |
|
D |
66 |
19 |
15204 |
◊ |
A |
-x+1,y-1/2,-z-1/2 |
3_644 |
64 |
16 |
15099 |
604.1 |
-5.5 |
0.201 |
12 |
3 |
0 |
0.000 |
6 |
|
B |
63 |
16 |
15171 |
◊ |
A |
x,y,z |
1_555 |
63 |
18 |
15099 |
601.7 |
-5.0 |
0.227 |
14 |
3 |
0 |
0.000 |
Average: |
617.7 |
-4.9 |
0.239 |
13 |
4 |
0 |
0.000 |
3 |
7 |
|
E |
48 |
15 |
15213 |
◊ |
D |
x-1,y,z |
1_455 |
49 |
14 |
15204 |
389.5 |
0.7 |
0.691 |
1 |
2 |
0 |
0.000 |
8 |
|
D |
26 |
9 |
15204 |
◊ |
B |
x,y,z |
1_555 |
31 |
11 |
15171 |
194.7 |
0.1 |
0.621 |
3 |
0 |
0 |
0.000 |
Average: |
292.1 |
0.4 |
0.656 |
2 |
1 |
0 |
0.000 |
4 |
9 |
|
E |
40 |
15 |
15213 |
◊ |
A |
-x,y-1/2,-z-1/2 |
3_544 |
44 |
13 |
15099 |
384.2 |
-2.7 |
0.362 |
3 |
2 |
0 |
0.000 |
10 |
|
E |
40 |
14 |
15213 |
◊ |
D |
x,y,z |
1_555 |
38 |
12 |
15204 |
354.0 |
-2.5 |
0.369 |
3 |
2 |
0 |
0.000 |
Average: |
369.1 |
-2.6 |
0.366 |
3 |
2 |
0 |
0.000 |
5 |
11 |
|
A |
43 |
14 |
15099 |
◊ |
B |
x-1,y,z |
1_455 |
33 |
7 |
15171 |
365.8 |
0.0 |
0.635 |
5 |
0 |
0 |
0.000 |
6 |
12 |
|
C |
14 |
3 |
15228 |
x |
C |
x-1/2,-y-3/2,-z |
4_435 |
12 |
4 |
15228 |
105.3 |
-0.7 |
0.476 |
0 |
0 |
0 |
0.000 |
7 |
13 |
|
[SO4]C:405 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
14 |
7 |
15228 |
102.4 |
-13.8 |
0.737 |
3 |
0 |
0 |
0.056 |
8 |
14 |
|
[SO4]A:404 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
15099 |
99.8 |
-11.8 |
0.871 |
4 |
0 |
0 |
0.013 |
9 |
15 |
|
[SO4]E:404 |
5 |
1 |
187 |
f |
E |
x,y,z |
1_555 |
10 |
5 |
15213 |
98.4 |
-12.2 |
0.862 |
3 |
0 |
0 |
0.012 |
10 |
16 |
|
[SO4]C:406 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
15228 |
95.1 |
-12.2 |
0.797 |
3 |
0 |
0 |
0.050 |
11 |
17 |
|
[SO4]B:404 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
15171 |
93.5 |
-11.4 |
0.870 |
2 |
0 |
0 |
0.045 |
12 |
18 |
|
[SO4]C:403 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
17 |
9 |
15228 |
88.4 |
-12.5 |
0.822 |
3 |
0 |
0 |
0.051 |
13 |
19 |
|
[SO4]D:405 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
16 |
7 |
15204 |
87.8 |
-13.2 |
0.714 |
4 |
0 |
0 |
0.011 |
14 |
20 |
|
D |
13 |
6 |
15204 |
◊ |
A |
-x,y-1/2,-z-1/2 |
3_544 |
10 |
6 |
15099 |
87.5 |
-1.5 |
0.280 |
1 |
0 |
0 |
0.000 |
15 |
21 |
|
[SO4]E:405 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
15 |
6 |
15213 |
87.1 |
-13.4 |
0.726 |
4 |
0 |
0 |
0.014 |
16 |
22 |
|
[SO4]D:407 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
15204 |
86.8 |
-11.9 |
0.816 |
4 |
0 |
0 |
0.010 |
17 |
23 |
|
[SO4]A:403 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
15099 |
86.3 |
-12.0 |
0.866 |
4 |
0 |
0 |
0.013 |
18 |
24 |
|
[SO4]D:403 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
7 |
15204 |
83.8 |
-12.3 |
0.836 |
5 |
0 |
0 |
0.011 |
19 |
25 |
|
[SO4]E:403 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
14 |
8 |
15213 |
83.0 |
-11.8 |
0.839 |
3 |
0 |
0 |
0.012 |
20 |
26 |
|
[SO4]B:403 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
15171 |
82.1 |
-11.6 |
0.858 |
3 |
0 |
0 |
0.048 |
21 |
27 |
|
[SO4]D:404 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
9 |
4 |
15204 |
81.8 |
-10.3 |
0.850 |
2 |
0 |
0 |
0.008 |
22 |
28 |
|
[SO4]C:408 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
14 |
4 |
15228 |
81.6 |
-10.1 |
0.896 |
1 |
0 |
0 |
0.039 |
23 |
29 |
|
[SO4]D:406 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
15204 |
80.3 |
-11.9 |
0.691 |
2 |
0 |
0 |
0.009 |
24 |
30 |
|
[SO4]B:405 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
15171 |
78.4 |
-11.0 |
0.718 |
2 |
0 |
0 |
0.044 |
25 |
31 |
|
[SO4]A:407 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
15099 |
76.7 |
-8.2 |
0.854 |
2 |
0 |
0 |
0.009 |
26 |
32 |
|
[SO4]A:405 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
15171 |
76.7 |
-9.6 |
0.682 |
1 |
0 |
0 |
0.037 |
27 |
33 |
|
[SO4]C:409 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
15228 |
75.4 |
-9.9 |
0.671 |
1 |
0 |
0 |
0.038 |
28 |
34 |
|
[SO4]B:406 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
15171 |
73.6 |
-10.7 |
0.570 |
1 |
0 |
0 |
0.041 |
29 |
35 |
|
[SO4]E:406 |
5 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
8 |
4 |
15213 |
72.8 |
-10.0 |
0.637 |
1 |
0 |
0 |
0.009 |
30 |
36 |
|
D |
8 |
4 |
15204 |
f |
[SO4]C:404 |
-x+3/2,-y-1,z-1/2 |
2_644 |
5 |
1 |
185 |
72.2 |
-10.1 |
0.588 |
1 |
0 |
0 |
0.008 |
31 |
37 |
|
[SO4]C:407 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
15228 |
71.4 |
-9.2 |
0.838 |
2 |
0 |
0 |
0.037 |
32 |
38 |
|
[SO4]A:406 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
15099 |
68.3 |
-9.3 |
0.566 |
1 |
0 |
0 |
0.009 |
33 |
39 |
|
[SO4]B:405 |
5 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
15228 |
67.7 |
-9.1 |
0.630 |
2 |
0 |
0 |
0.037 |
34 |
40 |
|
A |
6 |
3 |
15099 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
9 |
2 |
15171 |
66.2 |
-0.4 |
0.504 |
0 |
0 |
0 |
0.000 |
35 |
41 |
|
[SO4]B:406 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
12 |
5 |
15228 |
65.1 |
-8.5 |
0.767 |
1 |
0 |
0 |
0.033 |
36 |
42 |
|
E |
7 |
4 |
15213 |
◊ |
[SO4]C:409 |
x-1/2,-y-3/2,-z |
4_435 |
4 |
1 |
186 |
58.9 |
-7.3 |
0.838 |
3 |
0 |
0 |
0.000 |
37 |
43 |
|
[SO4]E:406 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
7 |
4 |
15171 |
58.2 |
-7.5 |
0.857 |
2 |
0 |
0 |
0.000 |
38 |
44 |
|
[SO4]C:404 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
8 |
4 |
15228 |
57.0 |
-7.5 |
0.810 |
2 |
0 |
0 |
0.000 |
39 |
45 |
|
[SO4]A:405 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
15099 |
55.8 |
-6.8 |
0.830 |
2 |
0 |
0 |
0.000 |
40 |
46 |
|
[FE2]C:402 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
15228 |
53.7 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.071 |
47 |
|
[FE2]D:401 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
15204 |
53.5 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.071 |
48 |
|
[FE2]A:402 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
15099 |
53.2 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.071 |
49 |
|
[FE2]B:401 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
15171 |
53.1 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.071 |
50 |
|
[FE2]E:401 |
1 |
1 |
137 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
15213 |
53.1 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.071 |
Average: |
53.3 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.071 |
41 |
51 |
|
D |
5 |
3 |
15204 |
◊ |
[SO4]A:406 |
-x+1,y-1/2,-z-1/2 |
3_644 |
4 |
1 |
185 |
53.0 |
-6.6 |
0.858 |
2 |
0 |
0 |
0.000 |
42 |
52 |
|
B |
4 |
1 |
15171 |
◊ |
C |
x-1/2,-y-3/2,-z |
4_435 |
7 |
2 |
15228 |
52.1 |
-0.1 |
0.569 |
1 |
0 |
0 |
0.000 |
43 |
53 |
|
[SO4]D:406 |
4 |
1 |
184 |
◊ |
C |
-x+3/2,-y-1,z-1/2 |
2_644 |
5 |
2 |
15228 |
42.3 |
-5.5 |
0.601 |
0 |
0 |
0 |
0.000 |
44 |
54 |
|
A |
5 |
2 |
15099 |
◊ |
C |
x-1/2,-y-1/2,-z |
4_445 |
4 |
1 |
15228 |
42.3 |
0.1 |
0.591 |
0 |
0 |
0 |
0.000 |
55 |
|
E |
6 |
3 |
15213 |
◊ |
A |
x,y,z |
1_555 |
5 |
1 |
15099 |
37.5 |
-0.2 |
0.539 |
0 |
0 |
0 |
0.000 |
56 |
|
D |
3 |
1 |
15204 |
◊ |
B |
-x+1,y-1/2,-z-1/2 |
3_644 |
1 |
1 |
15171 |
10.5 |
-0.1 |
0.362 |
0 |
0 |
0 |
0.000 |
Average: |
30.1 |
-0.1 |
0.497 |
0 |
0 |
0 |
0.000 |
45 |
57 |
|
[ZN]C:401 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
6 |
4 |
15228 |
32.6 |
-24.6 |
0.000 |
0 |
0 |
0 |
0.180 |
58 |
|
[ZN]B:402 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
15171 |
32.5 |
-24.3 |
0.000 |
0 |
0 |
0 |
0.180 |
59 |
|
[ZN]D:402 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
15204 |
32.4 |
-24.6 |
0.000 |
0 |
0 |
0 |
0.180 |
60 |
|
[ZN]A:401 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
15099 |
32.2 |
-24.5 |
0.000 |
0 |
0 |
0 |
0.180 |
61 |
|
[ZN]E:402 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
6 |
4 |
15213 |
31.9 |
-24.3 |
0.000 |
0 |
0 |
0 |
0.180 |
Average: |
32.3 |
-24.5 |
0.000 |
0 |
0 |
0 |
0.180 |
46 |
62 |
|
[OH]D:408 |
1 |
1 |
99 |
f |
D |
x,y,z |
1_555 |
9 |
5 |
15204 |
32.4 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.021 |
63 |
|
[OH]A:408 |
1 |
1 |
99 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
15099 |
32.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.021 |
64 |
|
[OH]C:410 |
1 |
1 |
99 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
15228 |
31.8 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.021 |
65 |
|
[OH]B:407 |
1 |
1 |
99 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
15171 |
31.6 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.021 |
66 |
|
[OH]E:407 |
1 |
1 |
99 |
f |
E |
x,y,z |
1_555 |
9 |
5 |
15213 |
31.5 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.021 |
Average: |
31.9 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.021 |
47 |
67 |
|
[OH]B:407 |
1 |
1 |
99 |
f |
[FE2]B:401 |
x,y,z |
1_555 |
1 |
1 |
137 |
25.2 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.014 |
48 |
68 |
|
[OH]A:408 |
1 |
1 |
99 |
f |
[FE2]A:402 |
x,y,z |
1_555 |
1 |
1 |
137 |
24.9 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.004 |
49 |
69 |
|
[OH]C:410 |
1 |
1 |
99 |
f |
[FE2]C:402 |
x,y,z |
1_555 |
1 |
1 |
137 |
24.8 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.014 |
50 |
70 |
|
[OH]E:407 |
1 |
1 |
99 |
f |
[FE2]E:401 |
x,y,z |
1_555 |
1 |
1 |
137 |
24.7 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.003 |
51 |
71 |
|
[OH]D:408 |
1 |
1 |
99 |
f |
[FE2]D:401 |
x,y,z |
1_555 |
1 |
1 |
137 |
24.6 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.003 |
52 |
72 |
|
[OH]E:407 |
1 |
1 |
99 |
f |
[ZN]E:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.5 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.008 |
53 |
73 |
|
[OH]B:407 |
1 |
1 |
99 |
f |
[ZN]B:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.2 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.034 |
54 |
74 |
|
[OH]A:408 |
1 |
1 |
99 |
f |
[ZN]A:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.2 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.009 |
55 |
75 |
|
[OH]C:410 |
1 |
1 |
99 |
f |
[ZN]C:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.1 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.033 |
56 |
76 |
|
[OH]D:408 |
1 |
1 |
99 |
f |
[ZN]D:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.0 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.007 |
57 |
77 |
|
[FE2]B:401 |
1 |
1 |
137 |
f |
[ZN]B:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.6 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.030 |
58 |
78 |
|
[FE2]A:402 |
1 |
1 |
137 |
f |
[ZN]A:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.4 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.008 |
59 |
79 |
|
[FE2]E:401 |
1 |
1 |
137 |
f |
[ZN]E:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.3 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.007 |
60 |
80 |
|
[FE2]C:402 |
1 |
1 |
137 |
f |
[ZN]C:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.3 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.030 |
61 |
81 |
|
[FE2]D:401 |
1 |
1 |
137 |
f |
[ZN]D:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.0 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.006 |
62 |
82 |
|
[SO4]A:407 |
2 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
15171 |
9.7 |
-0.8 |
0.949 |
0 |
0 |
0 |
0.000 |
63 |
83 |
|
B |
1 |
1 |
15171 |
◊ |
[SO4]C:406 |
x-1/2,-y-3/2,-z |
4_435 |
1 |
1 |
185 |
0.8 |
-0.1 |
0.837 |
0 |
0 |
0 |
0.000 |
|