## |
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 |
235 |
67 |
17472 |
x |
C |
-y,x+1,z |
3_565 |
248 |
62 |
17472 |
2310.1 |
-24.3 |
0.085 |
38 |
7 |
0 |
0.247 |
2 |
|
A |
261 |
66 |
17370 |
x |
A |
-y,x,z |
3_555 |
230 |
66 |
17370 |
2305.5 |
-28.6 |
0.040 |
33 |
8 |
0 |
0.247 |
3 |
|
B |
240 |
58 |
17293 |
x |
B |
-y,x+1,z |
3_565 |
228 |
65 |
17293 |
2261.4 |
-26.1 |
0.068 |
38 |
7 |
0 |
0.247 |
Average: |
2292.4 |
-26.3 |
0.064 |
36 |
7 |
0 |
0.247 |
2 |
4 |
|
A |
57 |
12 |
17370 |
◊ |
A |
-y,-x,-z |
8_555 |
56 |
12 |
17370 |
502.2 |
0.4 |
0.683 |
10 |
0 |
0 |
0.011 |
5 |
|
B |
61 |
14 |
17293 |
◊ |
C |
-y,x+1,z |
3_565 |
58 |
14 |
17472 |
480.2 |
-2.2 |
0.516 |
5 |
0 |
0 |
0.011 |
Average: |
491.2 |
-0.9 |
0.599 |
8 |
0 |
0 |
0.011 |
3 |
6 |
|
[IMP]C:501 |
22 |
1 |
488 |
f |
C |
x,y,z |
1_555 |
51 |
26 |
17472 |
311.8 |
-6.0 |
0.381 |
11 |
0 |
0 |
0.080 |
7 |
|
[IMP]B:500 |
22 |
1 |
491 |
f |
B |
x,y,z |
1_555 |
56 |
26 |
17293 |
308.9 |
-5.5 |
0.443 |
9 |
0 |
0 |
0.080 |
8 |
|
[IMP]A:500 |
22 |
1 |
491 |
f |
A |
x,y,z |
1_555 |
52 |
25 |
17370 |
290.7 |
-5.1 |
0.415 |
9 |
0 |
0 |
0.080 |
Average: |
303.8 |
-5.5 |
0.413 |
10 |
0 |
0 |
0.080 |
4 |
9 |
|
B |
38 |
14 |
17293 |
◊ |
B |
y-1/2,x+1/2,-z+1/2 |
15_455 |
39 |
14 |
17293 |
296.2 |
0.2 |
0.701 |
2 |
0 |
0 |
0.000 |
5 |
10 |
|
[8KY]B:501 |
25 |
1 |
626 |
◊ |
B |
x,y,z |
1_555 |
38 |
14 |
17293 |
277.9 |
-0.6 |
0.373 |
3 |
0 |
0 |
0.018 |
11 |
|
[8KY]A:501 |
25 |
1 |
624 |
◊ |
A |
x,y,z |
1_555 |
40 |
13 |
17370 |
269.5 |
-1.8 |
0.340 |
3 |
0 |
0 |
0.018 |
12 |
|
[8KY]C:502 |
24 |
1 |
626 |
◊ |
C |
x,y,z |
1_555 |
34 |
13 |
17472 |
265.2 |
-1.8 |
0.292 |
2 |
0 |
0 |
0.018 |
Average: |
270.9 |
-1.4 |
0.335 |
3 |
0 |
0 |
0.018 |
6 |
13 |
|
A |
24 |
10 |
17370 |
◊ |
C |
-y,x+1,z |
3_565 |
28 |
12 |
17472 |
222.4 |
0.2 |
0.637 |
1 |
0 |
0 |
0.000 |
7 |
14 |
|
[8KY]C:502 |
12 |
1 |
626 |
f |
C |
-y,x+1,z |
3_565 |
22 |
7 |
17472 |
154.7 |
-3.8 |
0.333 |
0 |
0 |
0 |
0.037 |
15 |
|
A |
22 |
7 |
17370 |
f |
[8KY]A:501 |
-y,x,z |
3_555 |
13 |
1 |
624 |
146.0 |
-4.2 |
0.342 |
0 |
0 |
0 |
0.037 |
16 |
|
B |
21 |
7 |
17293 |
f |
[8KY]B:501 |
-y,x+1,z |
3_565 |
13 |
1 |
626 |
146.0 |
-5.3 |
0.298 |
0 |
0 |
0 |
0.037 |
Average: |
148.9 |
-4.4 |
0.324 |
0 |
0 |
0 |
0.037 |
8 |
17 |
|
[EDO]B:509 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
15 |
6 |
17293 |
109.5 |
3.6 |
0.479 |
4 |
0 |
0 |
0.000 |
9 |
18 |
|
[SO4]B:507 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
22 |
8 |
17293 |
105.9 |
-14.2 |
0.835 |
1 |
0 |
0 |
0.063 |
10 |
19 |
|
[EDO]B:510 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
18 |
11 |
17293 |
99.0 |
1.6 |
0.319 |
3 |
0 |
0 |
0.000 |
11 |
20 |
|
[K]C:503 |
1 |
1 |
216 |
f |
C |
x,y,z |
1_555 |
18 |
9 |
17472 |
89.1 |
-60.6 |
0.000 |
0 |
0 |
0 |
0.534 |
21 |
|
[K]B:502 |
1 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
17293 |
86.8 |
-60.7 |
0.000 |
0 |
0 |
0 |
0.534 |
22 |
|
[K]A:502 |
1 |
1 |
216 |
f |
A |
x,y,z |
1_555 |
16 |
8 |
17370 |
85.2 |
-60.6 |
0.000 |
0 |
0 |
0 |
0.534 |
Average: |
87.0 |
-60.6 |
0.000 |
0 |
0 |
0 |
0.534 |
12 |
23 |
|
[SO4]C:504 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
17472 |
86.3 |
-12.1 |
0.768 |
2 |
0 |
0 |
0.063 |
13 |
24 |
|
[SO4]B:503 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
17293 |
85.0 |
-11.9 |
0.800 |
3 |
0 |
0 |
0.058 |
14 |
25 |
|
[SO4]A:505 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
17370 |
79.8 |
-10.7 |
0.823 |
3 |
0 |
0 |
0.106 |
15 |
26 |
|
[EDO]A:506 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
19 |
10 |
17370 |
79.8 |
2.1 |
0.434 |
3 |
0 |
0 |
0.000 |
16 |
27 |
|
[SO4]B:506 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
17293 |
78.2 |
-10.3 |
0.832 |
3 |
0 |
0 |
0.051 |
17 |
28 |
|
[EDO]A:509 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
13 |
4 |
17370 |
74.9 |
1.7 |
0.790 |
3 |
0 |
0 |
0.000 |
18 |
29 |
|
[K]C:503 |
1 |
1 |
216 |
◊ |
C |
-y,x+1,z |
3_565 |
12 |
5 |
17472 |
74.3 |
-46.3 |
0.000 |
0 |
0 |
0 |
0.249 |
30 |
|
B |
12 |
5 |
17293 |
◊ |
[K]B:502 |
-y,x+1,z |
3_565 |
1 |
1 |
216 |
73.9 |
-45.5 |
0.000 |
0 |
0 |
0 |
0.249 |
31 |
|
A |
13 |
5 |
17370 |
◊ |
[K]A:502 |
-y,x,z |
3_555 |
1 |
1 |
216 |
73.8 |
-44.9 |
0.000 |
0 |
0 |
0 |
0.249 |
Average: |
74.0 |
-45.6 |
0.000 |
0 |
0 |
0 |
0.249 |
19 |
32 |
|
[GOL]B:508 |
5 |
1 |
217 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
17293 |
73.6 |
-0.8 |
0.444 |
1 |
0 |
0 |
0.005 |
20 |
33 |
|
[SO4]B:505 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
17293 |
71.3 |
-10.3 |
0.816 |
4 |
0 |
0 |
0.052 |
21 |
34 |
|
[SO4]C:505 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
13 |
4 |
17472 |
70.8 |
-9.8 |
0.832 |
4 |
0 |
0 |
0.056 |
22 |
35 |
|
[SO4]A:503 |
5 |
1 |
186 |
f |
[SO4]A:503 |
-x,y,-z |
5_555 |
5 |
1 |
186 |
69.6 |
-15.2 |
0.993 |
0 |
0 |
0 |
0.093 |
23 |
36 |
|
[GOL]C:506 |
5 |
1 |
219 |
◊ |
C |
x,y,z |
1_555 |
13 |
3 |
17472 |
66.5 |
-0.2 |
0.524 |
1 |
0 |
0 |
0.003 |
24 |
37 |
|
[SO4]A:504 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
17370 |
62.7 |
-8.2 |
0.746 |
1 |
0 |
0 |
0.077 |
25 |
38 |
|
[EDO]A:507 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
7 |
2 |
17370 |
61.0 |
1.8 |
0.861 |
1 |
0 |
0 |
0.000 |
26 |
39 |
|
[CL]C:507 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
17472 |
57.6 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.035 |
27 |
40 |
|
A |
8 |
3 |
17370 |
◊ |
A |
-x,y,-z |
5_555 |
8 |
3 |
17370 |
57.1 |
1.2 |
0.839 |
5 |
0 |
0 |
0.004 |
41 |
|
C |
8 |
3 |
17472 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
17293 |
56.2 |
1.0 |
0.847 |
4 |
0 |
0 |
0.004 |
Average: |
56.6 |
1.1 |
0.843 |
5 |
0 |
0 |
0.004 |
28 |
42 |
|
[SO4]B:504 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
17293 |
56.4 |
-7.5 |
0.896 |
3 |
0 |
0 |
0.038 |
29 |
43 |
|
[SO4]B:504 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
17472 |
56.0 |
-7.2 |
0.906 |
2 |
0 |
0 |
0.018 |
30 |
44 |
|
[8KY]B:501 |
7 |
1 |
626 |
◊ |
[IMP]B:500 |
x,y,z |
1_555 |
11 |
1 |
491 |
53.3 |
3.0 |
0.720 |
0 |
0 |
0 |
0.000 |
45 |
|
[8KY]C:502 |
7 |
1 |
626 |
◊ |
[IMP]C:501 |
x,y,z |
1_555 |
12 |
1 |
488 |
52.3 |
3.0 |
0.694 |
0 |
0 |
0 |
0.000 |
46 |
|
[8KY]A:501 |
7 |
1 |
624 |
◊ |
[IMP]A:500 |
x,y,z |
1_555 |
12 |
1 |
491 |
51.3 |
2.9 |
0.729 |
0 |
0 |
0 |
0.000 |
Average: |
52.3 |
3.0 |
0.715 |
0 |
0 |
0 |
0.000 |
31 |
47 |
|
[GOL]C:506 |
5 |
1 |
219 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
17293 |
51.8 |
-0.5 |
0.480 |
0 |
0 |
0 |
0.001 |
32 |
48 |
|
[SO4]A:503 |
4 |
1 |
186 |
◊ |
A |
-x,y,-z |
5_555 |
5 |
3 |
17370 |
49.9 |
-5.8 |
0.909 |
3 |
0 |
0 |
0.063 |
33 |
49 |
|
[SO4]A:503 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
17370 |
49.9 |
-5.8 |
0.911 |
2 |
0 |
0 |
0.059 |
34 |
50 |
|
[EDO]B:510 |
3 |
1 |
186 |
◊ |
B |
-y,x+1,z |
3_565 |
6 |
3 |
17293 |
48.2 |
1.1 |
0.228 |
1 |
0 |
0 |
0.000 |
35 |
51 |
|
[EDO]A:508 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
5 |
3 |
17370 |
45.9 |
2.2 |
0.955 |
0 |
0 |
0 |
0.000 |
36 |
52 |
|
A |
3 |
1 |
17370 |
◊ |
[EDO]A:509 |
-y,x,z |
3_555 |
3 |
1 |
185 |
40.3 |
1.1 |
0.701 |
0 |
0 |
0 |
0.000 |
37 |
53 |
|
B |
3 |
1 |
17293 |
◊ |
[SO4]B:505 |
-y,x+1,z |
3_565 |
4 |
1 |
185 |
40.1 |
-4.6 |
0.749 |
1 |
0 |
0 |
0.022 |
38 |
54 |
|
B |
5 |
2 |
17293 |
◊ |
[GOL]C:506 |
-y,x+1,z |
3_565 |
4 |
1 |
219 |
38.6 |
-0.0 |
0.489 |
1 |
0 |
0 |
0.001 |
39 |
55 |
|
[SO4]C:505 |
4 |
1 |
184 |
◊ |
C |
-y,x+1,z |
3_565 |
3 |
1 |
17472 |
38.2 |
-4.4 |
0.741 |
1 |
0 |
0 |
0.024 |
40 |
56 |
|
[GOL]C:506 |
4 |
1 |
219 |
f |
C |
-y,x+1,z |
3_565 |
4 |
1 |
17472 |
33.0 |
-0.7 |
0.305 |
0 |
0 |
0 |
0.004 |
41 |
57 |
|
[EDO]A:506 |
3 |
1 |
185 |
f |
[IMP]A:500 |
x,y,z |
1_555 |
4 |
1 |
491 |
32.7 |
1.6 |
0.861 |
1 |
0 |
0 |
0.000 |
42 |
58 |
|
[EDO]A:506 |
3 |
1 |
185 |
◊ |
[8KY]A:501 |
x,y,z |
1_555 |
2 |
1 |
624 |
31.3 |
1.9 |
0.887 |
0 |
0 |
0 |
0.000 |
43 |
59 |
|
[CL]C:508 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
2 |
1 |
17472 |
31.1 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.013 |
44 |
60 |
|
[GOL]B:508 |
3 |
1 |
217 |
◊ |
B |
-y,x+1,z |
3_565 |
1 |
1 |
17293 |
18.7 |
0.9 |
0.854 |
1 |
0 |
0 |
0.000 |
45 |
61 |
|
A |
3 |
1 |
17370 |
◊ |
[EDO]A:506 |
-y,x,z |
3_555 |
2 |
1 |
185 |
17.3 |
0.3 |
0.820 |
1 |
0 |
0 |
0.000 |
46 |
62 |
|
A |
3 |
2 |
17370 |
◊ |
[IMP]A:500 |
-y,x,z |
3_555 |
2 |
1 |
491 |
13.5 |
-0.9 |
0.399 |
0 |
0 |
0 |
0.005 |
63 |
|
B |
2 |
1 |
17293 |
◊ |
[IMP]B:500 |
-y,x+1,z |
3_565 |
1 |
1 |
491 |
13.3 |
-0.9 |
0.279 |
0 |
0 |
0 |
0.005 |
64 |
|
[IMP]C:501 |
1 |
1 |
488 |
◊ |
C |
-y,x+1,z |
3_565 |
2 |
1 |
17472 |
11.1 |
-0.7 |
0.347 |
0 |
0 |
0 |
0.005 |
Average: |
12.6 |
-0.8 |
0.342 |
0 |
0 |
0 |
0.005 |
47 |
65 |
|
[K]B:502 |
1 |
1 |
216 |
f |
[IMP]B:500 |
x,y,z |
1_555 |
1 |
1 |
491 |
3.7 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.009 |
66 |
|
[K]A:502 |
1 |
1 |
216 |
f |
[IMP]A:500 |
x,y,z |
1_555 |
1 |
1 |
491 |
2.3 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.009 |
67 |
|
[K]C:503 |
1 |
1 |
216 |
f |
[IMP]C:501 |
x,y,z |
1_555 |
1 |
1 |
488 |
2.3 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.009 |
Average: |
2.7 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.009 |
48 |
68 |
|
[EDO]A:509 |
1 |
1 |
185 |
f |
[SO4]A:503 |
x,y,z |
1_555 |
1 |
1 |
186 |
3.6 |
-0.3 |
1.000 |
0 |
0 |
0 |
0.004 |
49 |
69 |
|
[EDO]A:509 |
1 |
1 |
185 |
f |
[SO4]A:503 |
-x,y,-z |
5_555 |
1 |
1 |
186 |
2.8 |
-0.2 |
1.000 |
0 |
0 |
0 |
0.003 |
50 |
70 |
|
[EDO]B:509 |
1 |
1 |
185 |
f |
B |
-y,x+1,z |
3_565 |
1 |
1 |
17293 |
2.8 |
-0.0 |
0.654 |
0 |
0 |
0 |
0.000 |
51 |
71 |
|
[EDO]A:506 |
1 |
1 |
185 |
f |
[K]A:502 |
x,y,z |
1_555 |
1 |
1 |
216 |
2.4 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.010 |
52 |
72 |
|
[EDO]A:509 |
1 |
1 |
185 |
◊ |
A |
-x,y,-z |
5_555 |
1 |
1 |
17370 |
1.8 |
0.0 |
0.849 |
0 |
0 |
0 |
0.000 |
53 |
73 |
|
[GOL]C:506 |
1 |
1 |
219 |
◊ |
[SO4]B:504 |
x,y,z |
1_555 |
1 |
1 |
185 |
1.6 |
-0.2 |
0.707 |
0 |
0 |
0 |
0.000 |
54 |
74 |
|
[SO4]C:505 |
1 |
1 |
184 |
◊ |
[SO4]B:504 |
x,y,z |
1_555 |
1 |
1 |
185 |
1.5 |
-0.4 |
1.000 |
0 |
0 |
0 |
0.000 |
55 |
75 |
|
[SO4]B:505 |
1 |
1 |
185 |
f |
[SO4]B:504 |
x,y,z |
1_555 |
1 |
1 |
185 |
0.4 |
-0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
|