## |
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 |
82 |
31 |
14917 |
◊ |
B |
x,y,z |
1_555 |
84 |
28 |
15208 |
743.1 |
1.4 |
0.779 |
12 |
6 |
0 |
0.023 |
2 |
2 |
|
E |
70 |
20 |
15270 |
◊ |
C |
x-1/2,-y-3/2,-z |
4_435 |
67 |
16 |
14917 |
638.6 |
-3.8 |
0.376 |
11 |
3 |
0 |
0.000 |
3 |
|
D |
69 |
20 |
15196 |
◊ |
A |
-x+1,y-1/2,-z-1/2 |
3_644 |
66 |
16 |
15228 |
632.9 |
-3.5 |
0.359 |
11 |
3 |
0 |
0.000 |
4 |
|
D |
60 |
16 |
15196 |
◊ |
C |
-x+3/2,-y-1,z-1/2 |
2_644 |
67 |
18 |
14917 |
599.9 |
-5.0 |
0.229 |
12 |
3 |
0 |
0.000 |
5 |
|
E |
62 |
15 |
15270 |
◊ |
B |
x,y,z |
1_555 |
65 |
19 |
15208 |
585.0 |
-4.7 |
0.217 |
15 |
3 |
0 |
0.000 |
6 |
|
B |
60 |
15 |
15208 |
◊ |
A |
x,y,z |
1_555 |
62 |
17 |
15228 |
569.0 |
-4.7 |
0.221 |
14 |
3 |
0 |
0.000 |
Average: |
605.1 |
-4.4 |
0.281 |
13 |
3 |
0 |
0.000 |
3 |
7 |
|
E |
43 |
16 |
15270 |
◊ |
A |
-x,y-1/2,-z-1/2 |
3_544 |
40 |
12 |
15228 |
382.3 |
-3.7 |
0.261 |
2 |
1 |
0 |
0.000 |
8 |
|
E |
38 |
12 |
15270 |
◊ |
D |
x,y,z |
1_555 |
39 |
12 |
15196 |
350.0 |
-4.2 |
0.204 |
4 |
2 |
0 |
0.000 |
Average: |
366.2 |
-4.0 |
0.233 |
3 |
2 |
0 |
0.000 |
4 |
9 |
|
E |
36 |
10 |
15270 |
◊ |
D |
x-1,y,z |
1_455 |
52 |
13 |
15196 |
366.1 |
0.2 |
0.656 |
2 |
2 |
0 |
0.000 |
10 |
|
D |
23 |
7 |
15196 |
◊ |
B |
x,y,z |
1_555 |
30 |
10 |
15208 |
206.2 |
0.9 |
0.675 |
4 |
1 |
0 |
0.000 |
Average: |
286.1 |
0.5 |
0.665 |
3 |
2 |
0 |
0.000 |
5 |
11 |
|
A |
40 |
13 |
15228 |
◊ |
B |
x-1,y,z |
1_455 |
36 |
6 |
15208 |
344.6 |
0.8 |
0.657 |
8 |
0 |
0 |
0.000 |
6 |
12 |
|
C |
15 |
4 |
14917 |
x |
C |
x-1/2,-y-3/2,-z |
4_435 |
15 |
5 |
14917 |
126.7 |
-0.8 |
0.480 |
0 |
0 |
0 |
0.000 |
7 |
13 |
|
[SO4]D:405 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
7 |
15196 |
102.0 |
-14.8 |
0.625 |
3 |
0 |
0 |
0.013 |
8 |
14 |
|
[SO4]B:404 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
15208 |
99.0 |
-15.0 |
0.559 |
2 |
0 |
0 |
0.076 |
9 |
15 |
|
[SO4]A:403 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
17 |
9 |
15228 |
91.4 |
-13.6 |
0.653 |
3 |
0 |
0 |
0.016 |
10 |
16 |
|
[SO4]A:405 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
15228 |
91.3 |
-14.0 |
0.704 |
5 |
0 |
0 |
0.017 |
11 |
17 |
|
[SO4]C:404 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
17 |
9 |
14917 |
91.1 |
-12.8 |
0.835 |
5 |
0 |
0 |
0.072 |
12 |
18 |
|
[SO4]D:404 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
6 |
15196 |
89.0 |
-13.4 |
0.729 |
5 |
0 |
0 |
0.012 |
13 |
19 |
|
[SO4]B:403 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
16 |
9 |
15208 |
87.8 |
-12.5 |
0.828 |
4 |
0 |
0 |
0.068 |
14 |
20 |
|
[SO4]E:403 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
17 |
9 |
15270 |
87.7 |
-12.3 |
0.833 |
4 |
0 |
0 |
0.019 |
15 |
21 |
|
A |
13 |
4 |
15228 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
10 |
2 |
15208 |
85.6 |
-1.1 |
0.346 |
0 |
0 |
0 |
0.000 |
16 |
22 |
|
[SO4]D:403 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
15 |
9 |
15196 |
85.0 |
-12.6 |
0.824 |
5 |
0 |
0 |
0.012 |
17 |
23 |
|
D |
12 |
5 |
15196 |
◊ |
A |
-x,y-1/2,-z-1/2 |
3_544 |
10 |
6 |
15228 |
84.1 |
-1.5 |
0.271 |
1 |
0 |
0 |
0.000 |
18 |
24 |
|
[SO4]B:405 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
15208 |
78.3 |
-10.2 |
0.832 |
4 |
0 |
0 |
0.057 |
19 |
25 |
|
[SO4]C:401 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
15208 |
72.4 |
-9.9 |
0.788 |
1 |
0 |
0 |
0.050 |
20 |
26 |
|
[SO4]D:406 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
15196 |
71.1 |
-9.4 |
0.706 |
3 |
0 |
0 |
0.009 |
21 |
27 |
|
D |
8 |
4 |
15196 |
f |
[SO4]C:405 |
-x+3/2,-y-1,z-1/2 |
2_644 |
4 |
1 |
184 |
70.3 |
-9.7 |
0.561 |
1 |
0 |
0 |
0.008 |
22 |
28 |
|
[SO4]C:401 |
5 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
14917 |
68.6 |
-9.3 |
0.731 |
2 |
0 |
0 |
0.049 |
23 |
29 |
|
[SO4]B:405 |
5 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
12 |
5 |
14917 |
67.3 |
-8.8 |
0.799 |
2 |
0 |
0 |
0.046 |
24 |
30 |
|
[SO4]A:404 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
15228 |
59.3 |
-5.6 |
0.960 |
1 |
0 |
0 |
0.006 |
25 |
31 |
|
[SO4]C:405 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
7 |
4 |
14917 |
56.4 |
-7.3 |
0.804 |
2 |
0 |
0 |
0.000 |
26 |
32 |
|
[FE2]D:401 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
15196 |
54.4 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.094 |
33 |
|
[FE2]A:401 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
15228 |
53.6 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.094 |
34 |
|
[FE2]B:401 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
15208 |
53.3 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.094 |
35 |
|
[FE2]C:402 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
14917 |
53.2 |
-9.9 |
0.000 |
0 |
0 |
0 |
0.094 |
36 |
|
[FE2]E:401 |
1 |
1 |
137 |
f |
E |
x,y,z |
1_555 |
7 |
5 |
15270 |
52.9 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.094 |
Average: |
53.5 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.094 |
27 |
37 |
|
A |
5 |
2 |
15228 |
◊ |
C |
x-1/2,-y-1/2,-z |
4_445 |
4 |
1 |
14917 |
51.9 |
0.3 |
0.592 |
1 |
0 |
0 |
0.000 |
38 |
|
E |
3 |
1 |
15270 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
15228 |
19.8 |
-0.0 |
0.575 |
0 |
0 |
0 |
0.000 |
39 |
|
E |
1 |
1 |
15270 |
◊ |
D |
-x+1,y-1/2,-z-1/2 |
3_644 |
1 |
1 |
15196 |
6.2 |
-0.0 |
0.480 |
0 |
0 |
0 |
0.000 |
40 |
|
D |
1 |
1 |
15196 |
◊ |
B |
-x+1,y-1/2,-z-1/2 |
3_644 |
1 |
1 |
15208 |
4.9 |
-0.0 |
0.516 |
0 |
0 |
0 |
0.000 |
Average: |
20.7 |
0.0 |
0.541 |
0 |
0 |
0 |
0.000 |
28 |
41 |
|
[SO4]A:404 |
4 |
1 |
184 |
◊ |
B |
x-1,y,z |
1_455 |
6 |
3 |
15208 |
51.8 |
-6.0 |
0.774 |
0 |
0 |
0 |
0.000 |
29 |
42 |
|
B |
4 |
1 |
15208 |
◊ |
C |
x-1/2,-y-3/2,-z |
4_435 |
7 |
2 |
14917 |
51.7 |
-0.1 |
0.601 |
1 |
0 |
0 |
0.000 |
30 |
43 |
|
[OH]B:406 |
1 |
1 |
99 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
15208 |
39.3 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.031 |
44 |
|
[OH]D:407 |
1 |
1 |
99 |
f |
D |
x,y,z |
1_555 |
11 |
6 |
15196 |
39.3 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.031 |
45 |
|
[OH]A:406 |
1 |
1 |
99 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
15228 |
39.3 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.031 |
46 |
|
[OH]C:406 |
1 |
1 |
99 |
f |
C |
x,y,z |
1_555 |
9 |
6 |
14917 |
38.9 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.031 |
47 |
|
[OH]E:404 |
1 |
1 |
99 |
f |
E |
x,y,z |
1_555 |
9 |
6 |
15270 |
38.0 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.031 |
Average: |
39.0 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.031 |
31 |
48 |
|
[ZN]B:402 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
15208 |
32.2 |
-24.4 |
0.000 |
0 |
0 |
0 |
0.234 |
49 |
|
[ZN]A:402 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
15228 |
32.1 |
-24.2 |
0.000 |
0 |
0 |
0 |
0.234 |
50 |
|
[ZN]D:402 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
6 |
4 |
15196 |
31.9 |
-24.5 |
0.000 |
0 |
0 |
0 |
0.234 |
51 |
|
[ZN]E:402 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
5 |
4 |
15270 |
31.7 |
-24.2 |
0.000 |
0 |
0 |
0 |
0.234 |
52 |
|
[ZN]C:403 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
5 |
4 |
14917 |
31.6 |
-24.3 |
0.000 |
0 |
0 |
0 |
0.234 |
Average: |
31.9 |
-24.3 |
0.000 |
0 |
0 |
0 |
0.234 |
32 |
53 |
|
[OH]B:406 |
1 |
1 |
99 |
f |
[FE2]B:401 |
x,y,z |
1_555 |
1 |
1 |
137 |
22.1 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.016 |
33 |
54 |
|
[OH]E:404 |
1 |
1 |
99 |
f |
[FE2]E:401 |
x,y,z |
1_555 |
1 |
1 |
137 |
22.0 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.005 |
34 |
55 |
|
[OH]A:406 |
1 |
1 |
99 |
f |
[FE2]A:401 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.8 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.003 |
35 |
56 |
|
[OH]D:407 |
1 |
1 |
99 |
f |
[FE2]D:401 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.5 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.003 |
36 |
57 |
|
[OH]C:406 |
1 |
1 |
99 |
f |
[FE2]C:402 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.4 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.016 |
37 |
58 |
|
[OH]A:406 |
1 |
1 |
99 |
f |
[ZN]A:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.3 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.009 |
38 |
59 |
|
[OH]D:407 |
1 |
1 |
99 |
f |
[ZN]D:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.2 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.007 |
39 |
60 |
|
[OH]E:404 |
1 |
1 |
99 |
f |
[ZN]E:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.2 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.012 |
40 |
61 |
|
[OH]C:406 |
1 |
1 |
99 |
f |
[ZN]C:403 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.1 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.042 |
41 |
62 |
|
[OH]B:406 |
1 |
1 |
99 |
f |
[ZN]B:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.0 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.041 |
42 |
63 |
|
[ZN]C:403 |
1 |
1 |
98 |
f |
[FE2]C:402 |
x,y,z |
1_555 |
1 |
1 |
137 |
18.0 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.043 |
43 |
64 |
|
[ZN]E:402 |
1 |
1 |
98 |
f |
[FE2]E:401 |
x,y,z |
1_555 |
1 |
1 |
137 |
17.8 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.012 |
44 |
65 |
|
[ZN]A:402 |
1 |
1 |
98 |
f |
[FE2]A:401 |
x,y,z |
1_555 |
1 |
1 |
137 |
17.7 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.009 |
45 |
66 |
|
[ZN]B:402 |
1 |
1 |
98 |
f |
[FE2]B:401 |
x,y,z |
1_555 |
1 |
1 |
137 |
17.6 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.042 |
46 |
67 |
|
[ZN]D:402 |
1 |
1 |
98 |
f |
[FE2]D:401 |
x,y,z |
1_555 |
1 |
1 |
137 |
17.2 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.007 |
|