## |
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 |
408 |
100 |
16045 |
◊ |
B |
x,y,z |
1_555 |
389 |
97 |
15753 |
3971.0 |
-62.2 |
0.084 |
39 |
10 |
0 |
0.445 |
2 |
|
A |
377 |
95 |
15265 |
◊ |
A |
-x+1,y,-z+2 |
2_657 |
376 |
95 |
15265 |
3758.6 |
-65.9 |
0.050 |
34 |
4 |
0 |
0.445 |
3 |
|
D |
380 |
94 |
15173 |
◊ |
D |
-x,y,-z+1 |
2_556 |
379 |
94 |
15173 |
3732.8 |
-56.3 |
0.220 |
42 |
4 |
0 |
0.445 |
Average: |
3820.8 |
-61.5 |
0.118 |
38 |
6 |
0 |
0.445 |
2 |
4 |
|
B |
81 |
21 |
15753 |
◊ |
A |
x,y,z |
1_555 |
77 |
21 |
15265 |
714.5 |
-0.2 |
0.863 |
8 |
5 |
0 |
0.000 |
5 |
|
D |
82 |
21 |
15173 |
◊ |
C |
x,y,z |
1_555 |
82 |
23 |
16045 |
692.0 |
-1.5 |
0.864 |
9 |
7 |
0 |
0.000 |
Average: |
703.2 |
-0.8 |
0.863 |
9 |
6 |
0 |
0.000 |
3 |
6 |
|
D |
70 |
19 |
15173 |
◊ |
D |
-x,y,-z |
2_555 |
68 |
19 |
15173 |
675.9 |
-3.9 |
0.796 |
10 |
0 |
0 |
0.054 |
7 |
|
A |
63 |
15 |
15265 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
63 |
15 |
15265 |
596.5 |
-3.6 |
0.766 |
10 |
0 |
0 |
0.054 |
Average: |
636.2 |
-3.8 |
0.781 |
10 |
0 |
0 |
0.054 |
4 |
8 |
|
[RNB]D:504 |
22 |
1 |
559 |
f |
D |
x,y,z |
1_555 |
58 |
23 |
15173 |
384.5 |
-15.8 |
0.298 |
3 |
0 |
0 |
0.221 |
9 |
|
[RNB]B:504 |
22 |
1 |
558 |
f |
B |
x,y,z |
1_555 |
56 |
22 |
15753 |
382.2 |
-15.1 |
0.320 |
4 |
0 |
0 |
0.221 |
10 |
|
[RNB]A:504 |
22 |
1 |
555 |
f |
A |
x,y,z |
1_555 |
60 |
22 |
15265 |
381.8 |
-13.5 |
0.480 |
4 |
0 |
0 |
0.221 |
11 |
|
[RNB]C:504 |
22 |
1 |
549 |
f |
C |
x,y,z |
1_555 |
61 |
22 |
16045 |
380.8 |
-14.8 |
0.344 |
3 |
0 |
0 |
0.221 |
Average: |
382.3 |
-14.8 |
0.361 |
4 |
0 |
0 |
0.221 |
5 |
12 |
|
D |
22 |
11 |
15173 |
◊ |
A |
-x+1/2,y-1/2,-z+1 |
4_546 |
24 |
12 |
15265 |
253.3 |
-7.1 |
0.080 |
0 |
0 |
0 |
0.000 |
6 |
13 |
|
C |
18 |
7 |
16045 |
◊ |
B |
-x+1/2,y-1/2,-z+1 |
4_546 |
17 |
5 |
15753 |
180.5 |
3.0 |
0.943 |
4 |
2 |
0 |
0.000 |
7 |
14 |
|
[GOL]D:506 |
6 |
1 |
221 |
f |
D |
x,y,z |
1_555 |
26 |
7 |
15173 |
131.6 |
-1.8 |
0.496 |
2 |
0 |
0 |
0.035 |
8 |
15 |
|
D |
14 |
4 |
15173 |
◊ |
C |
-x,y,-z+1 |
2_556 |
13 |
5 |
16045 |
115.0 |
-1.0 |
0.571 |
0 |
0 |
0 |
0.000 |
16 |
|
B |
13 |
5 |
15753 |
◊ |
A |
-x+1,y,-z+2 |
2_657 |
13 |
3 |
15265 |
107.1 |
-0.6 |
0.635 |
0 |
0 |
0 |
0.000 |
Average: |
111.0 |
-0.8 |
0.603 |
0 |
0 |
0 |
0.000 |
9 |
17 |
|
[SO4]A:505 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
16 |
8 |
15265 |
102.0 |
-14.3 |
0.900 |
4 |
0 |
0 |
0.217 |
10 |
18 |
|
[SO4]D:505 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
15173 |
94.2 |
-13.9 |
0.910 |
4 |
0 |
0 |
0.203 |
11 |
19 |
|
D |
14 |
4 |
15173 |
◊ |
B |
-x,y,-z+1 |
2_556 |
8 |
4 |
15753 |
68.3 |
-1.0 |
0.581 |
0 |
0 |
0 |
0.000 |
20 |
|
C |
7 |
4 |
16045 |
◊ |
A |
-x+1,y,-z+2 |
2_657 |
9 |
4 |
15265 |
68.2 |
-0.7 |
0.498 |
0 |
0 |
0 |
0.000 |
Average: |
68.3 |
-0.9 |
0.540 |
0 |
0 |
0 |
0.000 |
12 |
21 |
|
C |
6 |
2 |
16045 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
15265 |
47.9 |
-0.6 |
0.514 |
0 |
0 |
0 |
0.000 |
22 |
|
D |
5 |
2 |
15173 |
◊ |
B |
x,y,z |
1_555 |
4 |
2 |
15753 |
35.6 |
-0.4 |
0.494 |
0 |
0 |
0 |
0.000 |
Average: |
41.7 |
-0.5 |
0.504 |
0 |
0 |
0 |
0.000 |
13 |
23 |
|
[FE]D:502 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
11 |
7 |
15173 |
46.9 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.104 |
24 |
|
[FE]B:502 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
12 |
7 |
15753 |
46.3 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.104 |
25 |
|
[FE]C:502 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
16045 |
46.2 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.104 |
26 |
|
[FE]A:502 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
15265 |
45.9 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.104 |
Average: |
46.3 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.104 |
14 |
27 |
|
[FE]D:501 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
7 |
6 |
15173 |
42.9 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.109 |
28 |
|
[FE]C:501 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
7 |
5 |
16045 |
42.8 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.109 |
29 |
|
[FE]A:501 |
1 |
1 |
137 |
cf |
A |
x,y,z |
1_555 |
10 |
7 |
15265 |
42.8 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.109 |
30 |
|
[FE]B:501 |
1 |
1 |
137 |
cf |
B |
x,y,z |
1_555 |
7 |
4 |
15753 |
42.2 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.109 |
Average: |
42.7 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.109 |
15 |
31 |
|
[OH]A:503 |
1 |
1 |
99 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
15265 |
26.9 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.031 |
32 |
|
[OH]C:503 |
1 |
1 |
99 |
f |
C |
x,y,z |
1_555 |
8 |
6 |
16045 |
26.7 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.031 |
33 |
|
[OH]B:503 |
1 |
1 |
99 |
f |
B |
x,y,z |
1_555 |
12 |
8 |
15753 |
26.7 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.031 |
34 |
|
[OH]D:503 |
1 |
1 |
99 |
f |
D |
x,y,z |
1_555 |
7 |
6 |
15173 |
26.1 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.031 |
Average: |
26.6 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.031 |
16 |
35 |
|
[RNB]B:504 |
3 |
1 |
558 |
f |
[FE]B:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
23.7 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.058 |
36 |
|
[RNB]A:504 |
3 |
1 |
555 |
f |
[FE]A:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
23.2 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.058 |
37 |
|
[RNB]C:504 |
2 |
1 |
549 |
f |
[FE]C:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.0 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.058 |
38 |
|
[RNB]A:504 |
2 |
1 |
555 |
f |
[FE]A:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.7 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.058 |
39 |
|
[RNB]D:504 |
2 |
1 |
559 |
f |
[FE]D:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
18.5 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.058 |
40 |
|
[RNB]B:504 |
2 |
1 |
558 |
f |
[FE]B:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
18.4 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.058 |
Average: |
20.8 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.058 |
17 |
41 |
|
[RNB]C:504 |
3 |
1 |
549 |
f |
[FE]C:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
22.8 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.029 |
42 |
|
[RNB]D:504 |
3 |
1 |
559 |
f |
[FE]D:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
22.7 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.029 |
Average: |
22.7 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.029 |
18 |
43 |
|
[SO4]A:505 |
1 |
1 |
187 |
◊ |
[SO4]A:505 |
-x+1,y,-z+1 |
2_656 |
1 |
1 |
187 |
22.4 |
-5.4 |
0.800 |
0 |
0 |
0 |
0.036 |
19 |
44 |
|
[RNB]A:504 |
2 |
1 |
555 |
f |
[OH]A:503 |
x,y,z |
1_555 |
1 |
1 |
99 |
21.7 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.018 |
45 |
|
[RNB]C:504 |
2 |
1 |
549 |
f |
[OH]C:503 |
x,y,z |
1_555 |
1 |
1 |
99 |
21.3 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.018 |
46 |
|
[RNB]B:504 |
2 |
1 |
558 |
f |
[OH]B:503 |
x,y,z |
1_555 |
1 |
1 |
99 |
21.2 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.018 |
47 |
|
[RNB]D:504 |
2 |
1 |
559 |
f |
[OH]D:503 |
x,y,z |
1_555 |
1 |
1 |
99 |
20.3 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.018 |
Average: |
21.1 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.018 |
20 |
48 |
|
[FE]A:502 |
1 |
1 |
137 |
f |
[FE]A:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.0 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.057 |
21 |
49 |
|
[OH]C:503 |
1 |
1 |
99 |
f |
[FE]C:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
20.8 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.017 |
22 |
50 |
|
[SO4]A:505 |
3 |
1 |
187 |
◊ |
A |
-x+1,y,-z+1 |
2_656 |
1 |
1 |
15265 |
20.5 |
-1.6 |
0.987 |
1 |
0 |
0 |
0.028 |
23 |
51 |
|
[FE]C:502 |
1 |
1 |
137 |
f |
[FE]C:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
20.4 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.022 |
24 |
52 |
|
[OH]A:503 |
1 |
1 |
99 |
f |
[FE]A:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
20.3 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.041 |
25 |
53 |
|
[FE]D:502 |
1 |
1 |
137 |
f |
[FE]D:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
20.0 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.052 |
26 |
54 |
|
[OH]B:503 |
1 |
1 |
99 |
f |
[FE]B:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.9 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.017 |
27 |
55 |
|
[OH]D:503 |
1 |
1 |
99 |
f |
[FE]D:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.8 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.039 |
28 |
56 |
|
[FE]B:502 |
1 |
1 |
137 |
f |
[FE]B:501 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.8 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.022 |
29 |
57 |
|
[OH]D:503 |
1 |
1 |
99 |
f |
[FE]D:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.7 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.039 |
30 |
58 |
|
[OH]B:503 |
1 |
1 |
99 |
f |
[FE]B:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.2 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.016 |
31 |
59 |
|
[OH]A:503 |
1 |
1 |
99 |
f |
[FE]A:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
19.0 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.039 |
32 |
60 |
|
[SO4]D:505 |
1 |
1 |
187 |
◊ |
[SO4]D:505 |
-x,y,-z |
2_555 |
1 |
1 |
187 |
18.9 |
-4.5 |
0.800 |
0 |
0 |
0 |
0.029 |
33 |
61 |
|
[OH]C:503 |
1 |
1 |
99 |
f |
[FE]C:502 |
x,y,z |
1_555 |
1 |
1 |
137 |
18.8 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.016 |
34 |
62 |
|
[SO4]D:505 |
3 |
1 |
187 |
◊ |
D |
-x,y,-z |
2_555 |
2 |
1 |
15173 |
16.9 |
-1.6 |
0.971 |
0 |
0 |
0 |
0.020 |
|