## |
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 |
54 |
17 |
9088 |
x |
A |
y,x,-z+1 |
7_556 |
54 |
17 |
8989 |
473.1 |
-5.6 |
0.327 |
3 |
0 |
0 |
0.000 |
2 |
|
B |
43 |
12 |
8600 |
x |
B |
-y+3/2,x+1/2,z+1/4 |
3_655 |
45 |
14 |
8600 |
388.0 |
-4.7 |
0.528 |
5 |
0 |
0 |
0.000 |
Average: |
430.5 |
-5.2 |
0.427 |
4 |
0 |
0 |
0.000 |
2 |
3 |
|
A |
50 |
12 |
8989 |
◊ |
C |
-y+1/2,x+1/2,z+1/4 |
3_555 |
50 |
15 |
9088 |
466.5 |
-5.3 |
0.425 |
6 |
0 |
0 |
0.003 |
3 |
4 |
|
A |
49 |
20 |
8989 |
◊ |
B |
x-1/2,-y+3/2,-z+3/4 |
6_465 |
45 |
14 |
8600 |
445.0 |
-4.6 |
0.523 |
5 |
1 |
0 |
0.004 |
4 |
5 |
|
[QED]C:180 |
36 |
1 |
685 |
f |
C |
x,y,z |
1_555 |
58 |
19 |
9088 |
400.5 |
1.7 |
0.712 |
6 |
0 |
0 |
0.008 |
6 |
|
[QED]A:180 |
34 |
1 |
679 |
f |
A |
x,y,z |
1_555 |
66 |
20 |
8989 |
386.1 |
0.0 |
0.658 |
5 |
0 |
0 |
0.008 |
7 |
|
[QED]B:180 |
32 |
1 |
677 |
f |
B |
x,y,z |
1_555 |
51 |
17 |
8600 |
351.5 |
-0.2 |
0.663 |
4 |
0 |
0 |
0.008 |
Average: |
379.3 |
0.5 |
0.678 |
5 |
0 |
0 |
0.008 |
5 |
8 |
|
C |
33 |
10 |
9088 |
◊ |
A |
x,y,z |
1_555 |
48 |
14 |
8989 |
367.6 |
1.0 |
0.822 |
7 |
0 |
0 |
0.000 |
6 |
9 |
|
C |
40 |
17 |
9088 |
◊ |
C |
y,x,-z+1 |
7_556 |
40 |
17 |
9088 |
317.5 |
-3.1 |
0.519 |
4 |
0 |
0 |
0.021 |
7 |
10 |
|
C |
28 |
10 |
9088 |
◊ |
C |
-y+1,-x+1,-z+1/2 |
8_665 |
28 |
10 |
9088 |
256.0 |
-2.2 |
0.548 |
0 |
0 |
0 |
0.009 |
8 |
11 |
|
C |
30 |
9 |
9088 |
◊ |
B |
-y+1,-x+1,-z+1/2 |
8_665 |
22 |
7 |
8600 |
206.8 |
0.2 |
0.737 |
3 |
0 |
0 |
0.000 |
9 |
12 |
|
B |
23 |
8 |
8600 |
◊ |
A |
-y+1,-x+1,-z+1/2 |
8_665 |
15 |
6 |
8989 |
154.5 |
-0.1 |
0.784 |
2 |
0 |
0 |
0.000 |
10 |
13 |
|
[GOL]C:184 |
6 |
1 |
219 |
f |
C |
x,y,z |
1_555 |
23 |
11 |
9088 |
135.4 |
-0.4 |
0.610 |
6 |
0 |
0 |
0.027 |
11 |
14 |
|
B |
10 |
6 |
8600 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
8989 |
102.9 |
-1.5 |
0.463 |
0 |
0 |
0 |
0.000 |
12 |
15 |
|
[GOL]C:183 |
6 |
1 |
220 |
f |
C |
x,y,z |
1_555 |
17 |
7 |
9088 |
102.9 |
-1.1 |
0.441 |
2 |
0 |
0 |
0.017 |
13 |
16 |
|
[SO4]B:182 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
20 |
13 |
8600 |
101.1 |
-17.3 |
0.780 |
6 |
0 |
0 |
0.050 |
14 |
17 |
|
[GOL]A:185 |
5 |
1 |
219 |
f |
C |
x,y,z |
1_555 |
18 |
7 |
9088 |
95.1 |
-0.2 |
0.621 |
2 |
0 |
0 |
0.010 |
15 |
18 |
|
[SO4]A:190 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
8989 |
91.7 |
-13.0 |
0.678 |
1 |
0 |
0 |
0.013 |
16 |
19 |
|
[SO4]C:192 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
15 |
10 |
9088 |
83.8 |
-15.4 |
0.787 |
8 |
0 |
0 |
0.163 |
17 |
20 |
|
[GOL]A:181 |
5 |
1 |
220 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
8989 |
82.9 |
-0.5 |
0.521 |
1 |
0 |
0 |
0.000 |
18 |
21 |
|
[GOL]A:182 |
6 |
1 |
222 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
8989 |
81.3 |
-0.8 |
0.466 |
2 |
0 |
0 |
0.002 |
19 |
22 |
|
[GOL]B:181 |
6 |
1 |
220 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
8600 |
79.2 |
-0.2 |
0.604 |
2 |
0 |
0 |
0.003 |
20 |
23 |
|
[SO4]A:192 |
5 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
12 |
9 |
8989 |
77.2 |
-15.5 |
0.772 |
8 |
0 |
0 |
0.018 |
21 |
24 |
|
[FE]A:179 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
15 |
5 |
8989 |
76.4 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.038 |
25 |
|
[FE]C:179 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
15 |
5 |
9088 |
58.1 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.038 |
26 |
|
[FE]B:179 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
8 |
3 |
8600 |
42.3 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.038 |
Average: |
59.0 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.038 |
22 |
27 |
|
[SO4]C:193 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
9088 |
75.9 |
-11.3 |
0.787 |
2 |
0 |
0 |
0.105 |
23 |
28 |
|
[GOL]C:185 |
6 |
1 |
218 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
9088 |
75.5 |
-0.4 |
0.569 |
2 |
0 |
0 |
0.011 |
24 |
29 |
|
[GOL]C:182 |
5 |
1 |
219 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
9088 |
71.5 |
-0.3 |
0.544 |
0 |
0 |
0 |
0.003 |
25 |
30 |
|
[NA]A:188 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
13 |
7 |
8989 |
68.9 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.010 |
26 |
31 |
|
[SO4]A:191 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
8989 |
68.3 |
-10.0 |
0.804 |
2 |
0 |
0 |
0.010 |
27 |
32 |
|
[GOL]C:186 |
5 |
1 |
217 |
f |
C |
x,y,z |
1_555 |
9 |
5 |
9088 |
68.2 |
-0.6 |
0.497 |
0 |
0 |
0 |
0.006 |
28 |
33 |
|
[SO4]C:194 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
9 |
5 |
9088 |
67.2 |
-9.2 |
0.889 |
2 |
0 |
0 |
0.088 |
29 |
34 |
|
[GOL]C:182 |
5 |
1 |
219 |
◊ |
C |
y,x,-z+1 |
7_556 |
6 |
3 |
9088 |
67.2 |
-0.1 |
0.638 |
2 |
0 |
0 |
0.008 |
30 |
35 |
|
[SO4]A:190 |
4 |
1 |
185 |
◊ |
C |
y,x,-z+1 |
7_556 |
12 |
4 |
9088 |
65.7 |
-8.8 |
0.813 |
0 |
0 |
0 |
0.000 |
31 |
36 |
|
[GOL]A:183 |
5 |
1 |
220 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
8989 |
65.6 |
-0.6 |
0.469 |
1 |
0 |
0 |
0.000 |
32 |
37 |
|
[GOL]A:184 |
6 |
1 |
219 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
8989 |
63.6 |
-0.2 |
0.584 |
1 |
0 |
0 |
0.000 |
33 |
38 |
|
[SO4]A:191 |
5 |
1 |
186 |
f |
[QED]A:180 |
x,y,z |
1_555 |
16 |
1 |
679 |
62.2 |
-8.8 |
0.502 |
1 |
0 |
0 |
0.009 |
34 |
39 |
|
[GOL]A:185 |
5 |
1 |
219 |
◊ |
A |
x,y,z |
1_555 |
11 |
5 |
8989 |
60.7 |
-0.1 |
0.579 |
3 |
0 |
0 |
0.000 |
35 |
40 |
|
[NA]A:189 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
13 |
7 |
8989 |
59.3 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.007 |
36 |
41 |
|
[SO4]C:193 |
5 |
1 |
185 |
f |
[QED]C:180 |
x,y,z |
1_555 |
18 |
1 |
685 |
57.9 |
-8.0 |
0.474 |
1 |
0 |
0 |
0.073 |
37 |
42 |
|
[NA]C:188 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
9088 |
57.3 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.065 |
38 |
43 |
|
[GOL]C:187 |
5 |
1 |
218 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
9088 |
56.6 |
0.3 |
0.689 |
2 |
0 |
0 |
0.005 |
39 |
44 |
|
[NA]C:191 |
1 |
1 |
125 |
x |
C |
x,y,z |
1_555 |
9 |
5 |
9088 |
54.9 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.058 |
40 |
45 |
|
[GOL]C:183 |
3 |
1 |
220 |
◊ |
C |
y,x,-z+1 |
7_556 |
11 |
5 |
9088 |
53.7 |
-0.0 |
0.694 |
0 |
0 |
0 |
0.000 |
41 |
46 |
|
[CL]C:181 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
9088 |
53.4 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.057 |
42 |
47 |
|
[GOL]A:182 |
3 |
1 |
222 |
◊ |
B |
x-1/2,-y+3/2,-z+3/4 |
6_465 |
9 |
4 |
8600 |
49.6 |
0.7 |
0.676 |
1 |
0 |
0 |
0.000 |
43 |
48 |
|
[QED]B:180 |
5 |
1 |
677 |
f |
[FE]B:179 |
x,y,z |
1_555 |
1 |
1 |
137 |
46.7 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.063 |
49 |
|
[QED]C:180 |
2 |
1 |
685 |
f |
[FE]C:179 |
x,y,z |
1_555 |
1 |
1 |
137 |
36.4 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.063 |
Average: |
41.6 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.063 |
44 |
50 |
|
[NA]A:187 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
8989 |
44.1 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.005 |
45 |
51 |
|
[NA]C:190 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
6 |
2 |
9088 |
42.2 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.045 |
46 |
52 |
|
[NA]C:189 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
9088 |
41.8 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.041 |
47 |
53 |
|
[NA]A:189 |
1 |
1 |
125 |
◊ |
B |
x-1/2,-y+3/2,-z+3/4 |
6_465 |
7 |
3 |
8600 |
41.5 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.003 |
48 |
54 |
|
[GOL]A:181 |
4 |
1 |
220 |
◊ |
C |
-y+1/2,x+1/2,z+1/4 |
3_555 |
2 |
1 |
9088 |
39.5 |
0.4 |
0.674 |
0 |
0 |
0 |
0.000 |
49 |
55 |
|
[SO4]C:194 |
4 |
1 |
185 |
◊ |
A |
y,x,-z+1 |
7_556 |
2 |
1 |
8989 |
37.0 |
-3.1 |
0.985 |
1 |
0 |
0 |
0.000 |
50 |
56 |
|
[CL]C:181 |
1 |
1 |
125 |
◊ |
C |
-y+1,-x+1,-z+1/2 |
8_665 |
4 |
1 |
9088 |
35.9 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.026 |
51 |
57 |
|
[GOL]C:182 |
4 |
1 |
219 |
◊ |
A |
y,x,-z+1 |
7_556 |
4 |
2 |
8989 |
33.1 |
0.3 |
0.709 |
1 |
0 |
0 |
0.000 |
52 |
58 |
|
[SO4]C:192 |
4 |
1 |
184 |
f |
[QED]C:180 |
x,y,z |
1_555 |
5 |
1 |
685 |
32.3 |
-3.3 |
0.596 |
0 |
0 |
0 |
0.029 |
53 |
59 |
|
[SO4]A:192 |
4 |
1 |
183 |
f |
[QED]A:180 |
x,y,z |
1_555 |
5 |
1 |
679 |
30.6 |
-3.3 |
0.589 |
0 |
0 |
0 |
0.003 |
54 |
60 |
|
[NA]C:190 |
1 |
1 |
125 |
◊ |
C |
-y+1,-x+1,-z+1/2 |
8_665 |
6 |
1 |
9088 |
30.6 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.032 |
55 |
61 |
|
[SO4]B:182 |
4 |
1 |
185 |
f |
[QED]B:180 |
x,y,z |
1_555 |
3 |
1 |
677 |
29.6 |
-3.3 |
0.633 |
0 |
0 |
0 |
0.008 |
56 |
62 |
|
[NA]A:186 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
5 |
4 |
8989 |
29.3 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.003 |
57 |
63 |
|
[GOL]C:187 |
3 |
1 |
218 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
8989 |
25.5 |
-0.0 |
0.600 |
0 |
0 |
0 |
0.000 |
58 |
64 |
|
[NA]C:188 |
1 |
1 |
125 |
f |
[GOL]A:185 |
x,y,z |
1_555 |
4 |
1 |
219 |
24.0 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.024 |
59 |
65 |
|
[GOL]A:183 |
3 |
1 |
220 |
◊ |
B |
-y+1,-x+1,-z+1/2 |
8_665 |
1 |
1 |
8600 |
23.6 |
-0.2 |
0.304 |
0 |
0 |
0 |
0.000 |
60 |
66 |
|
[GOL]C:182 |
2 |
1 |
219 |
◊ |
[GOL]A:185 |
y,x,-z+1 |
7_556 |
3 |
1 |
219 |
22.1 |
0.2 |
0.586 |
0 |
0 |
0 |
0.000 |
61 |
67 |
|
[GOL]C:183 |
2 |
1 |
220 |
f |
[GOL]C:182 |
x,y,z |
1_555 |
2 |
1 |
219 |
21.1 |
-0.2 |
0.459 |
0 |
0 |
0 |
0.001 |
62 |
68 |
|
[GOL]C:186 |
3 |
1 |
217 |
◊ |
A |
x,y,z |
1_555 |
3 |
3 |
8989 |
20.7 |
-0.2 |
0.431 |
0 |
0 |
0 |
0.000 |
63 |
69 |
|
[GOL]A:183 |
2 |
1 |
220 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
9088 |
18.4 |
0.3 |
0.717 |
1 |
0 |
0 |
0.000 |
64 |
70 |
|
[SO4]A:191 |
3 |
1 |
186 |
f |
[FE]A:179 |
x,y,z |
1_555 |
1 |
1 |
137 |
18.4 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.009 |
71 |
|
[SO4]C:192 |
2 |
1 |
184 |
f |
[FE]C:179 |
x,y,z |
1_555 |
1 |
1 |
137 |
4.7 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.009 |
Average: |
11.5 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.009 |
65 |
72 |
|
[SO4]A:192 |
2 |
1 |
183 |
f |
[SO4]A:191 |
x,y,z |
1_555 |
2 |
1 |
186 |
12.9 |
-3.1 |
0.960 |
0 |
0 |
0 |
0.003 |
66 |
73 |
|
[SO4]C:193 |
1 |
1 |
185 |
f |
[SO4]C:192 |
x,y,z |
1_555 |
1 |
1 |
184 |
12.5 |
-3.0 |
0.800 |
0 |
0 |
0 |
0.026 |
67 |
74 |
|
[NA]A:187 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
8600 |
12.1 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.000 |
68 |
75 |
|
[GOL]A:184 |
1 |
1 |
219 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
8600 |
11.3 |
0.5 |
0.691 |
0 |
0 |
0 |
0.000 |
69 |
76 |
|
[SO4]C:193 |
3 |
1 |
185 |
f |
[FE]C:179 |
x,y,z |
1_555 |
1 |
1 |
137 |
9.9 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.019 |
70 |
77 |
|
[GOL]C:186 |
2 |
1 |
217 |
◊ |
[GOL]A:183 |
x,y,z |
1_555 |
2 |
1 |
220 |
7.2 |
-0.0 |
0.661 |
0 |
0 |
0 |
0.000 |
71 |
78 |
|
[SO4]A:192 |
1 |
1 |
183 |
f |
[FE]A:179 |
x,y,z |
1_555 |
1 |
1 |
137 |
7.1 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.001 |
72 |
79 |
|
[SO4]B:182 |
2 |
1 |
185 |
f |
[FE]B:179 |
x,y,z |
1_555 |
1 |
1 |
137 |
5.2 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.003 |
73 |
80 |
|
[GOL]C:187 |
1 |
1 |
218 |
◊ |
B |
-y+1,-x+1,-z+1/2 |
8_665 |
1 |
1 |
8600 |
0.6 |
-0.0 |
0.537 |
0 |
0 |
0 |
0.000 |
|