## |
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 |
|
A |
177 |
52 |
27780 |
◊ |
A |
-x,y,-z |
2_555 |
177 |
52 |
27780 |
1663.4 |
-5.4 |
0.653 |
22 |
6 |
0 |
0.000 |
2 |
|
B |
176 |
52 |
27768 |
◊ |
C |
-x+1/2,y-1/2,-z |
4_545 |
178 |
50 |
26106 |
1629.8 |
-2.3 |
0.730 |
19 |
6 |
0 |
0.000 |
Average: |
1646.6 |
-3.9 |
0.691 |
21 |
6 |
0 |
0.000 |
2 |
3 |
|
A |
110 |
34 |
27780 |
◊ |
A |
-x,y,-z-1 |
2_554 |
109 |
34 |
27780 |
989.6 |
-8.7 |
0.289 |
10 |
6 |
0 |
0.005 |
4 |
|
B |
90 |
27 |
27768 |
◊ |
C |
-x+1/2,y-1/2,-z-1 |
4_544 |
80 |
23 |
26106 |
769.9 |
-6.0 |
0.328 |
4 |
4 |
0 |
0.005 |
Average: |
879.8 |
-7.3 |
0.308 |
7 |
5 |
0 |
0.005 |
3 |
5 |
|
C |
69 |
19 |
26106 |
◊ |
C |
-x,y,-z-1 |
2_554 |
70 |
19 |
26106 |
607.7 |
0.0 |
0.708 |
4 |
4 |
0 |
0.000 |
4 |
6 |
|
C |
47 |
13 |
26106 |
◊ |
A |
x,y,z |
1_555 |
50 |
14 |
27780 |
431.1 |
-0.0 |
0.587 |
5 |
4 |
0 |
0.000 |
5 |
7 |
|
[EIC]A:600 |
20 |
1 |
563 |
f |
A |
x,y,z |
1_555 |
61 |
18 |
27780 |
408.0 |
3.5 |
0.472 |
0 |
0 |
0 |
0.000 |
8 |
|
[EIC]B:600 |
20 |
1 |
559 |
f |
B |
x,y,z |
1_555 |
62 |
18 |
27768 |
397.7 |
2.9 |
0.427 |
2 |
0 |
0 |
0.000 |
Average: |
402.8 |
3.2 |
0.449 |
1 |
0 |
0 |
0.000 |
6 |
9 |
|
[EIC]C:600 |
20 |
1 |
515 |
f |
C |
x,y,z |
1_555 |
56 |
16 |
26106 |
387.7 |
3.1 |
0.410 |
0 |
0 |
0 |
0.000 |
7 |
10 |
|
A |
30 |
9 |
27780 |
◊ |
B |
-x+1/2,y-1/2,-z-1 |
4_544 |
32 |
10 |
27768 |
287.6 |
-5.2 |
0.118 |
1 |
1 |
0 |
0.000 |
8 |
11 |
|
B |
28 |
8 |
27768 |
x |
B |
-x+1/2,y-1/2,-z |
4_545 |
36 |
13 |
27768 |
283.6 |
-1.6 |
0.453 |
5 |
3 |
0 |
0.000 |
12 |
|
A |
35 |
13 |
27780 |
x |
C |
-x+1/2,y-1/2,-z |
4_545 |
27 |
7 |
26106 |
280.1 |
-1.6 |
0.452 |
5 |
3 |
0 |
0.000 |
Average: |
281.9 |
-1.6 |
0.452 |
5 |
3 |
0 |
0.000 |
9 |
13 |
|
[OCA]B:602 |
10 |
1 |
342 |
f |
B |
x,y,z |
1_555 |
46 |
16 |
27768 |
256.2 |
7.0 |
0.349 |
2 |
0 |
0 |
0.000 |
10 |
14 |
|
[OCA]C:603 |
10 |
1 |
343 |
f |
C |
x,y,z |
1_555 |
46 |
17 |
26106 |
252.6 |
7.1 |
0.350 |
2 |
0 |
0 |
0.000 |
11 |
15 |
|
C |
36 |
11 |
26106 |
◊ |
B |
x,y,z |
1_555 |
28 |
9 |
27768 |
247.7 |
-0.7 |
0.588 |
0 |
2 |
0 |
0.000 |
16 |
|
B |
32 |
10 |
27768 |
◊ |
A |
x,y,z |
1_555 |
26 |
7 |
27780 |
237.3 |
-0.7 |
0.500 |
2 |
3 |
0 |
0.000 |
Average: |
242.5 |
-0.7 |
0.544 |
1 |
3 |
0 |
0.000 |
12 |
17 |
|
[OCA]C:602 |
10 |
1 |
338 |
◊ |
C |
x,y,z |
1_555 |
46 |
15 |
26106 |
238.4 |
6.2 |
0.242 |
1 |
0 |
0 |
0.000 |
13 |
18 |
|
[OCA]A:601 |
10 |
1 |
338 |
f |
A |
x,y,z |
1_555 |
42 |
13 |
27780 |
237.4 |
6.7 |
0.358 |
1 |
0 |
0 |
0.000 |
14 |
19 |
|
[OCA]B:601 |
10 |
1 |
340 |
f |
B |
x,y,z |
1_555 |
40 |
13 |
27768 |
236.9 |
6.7 |
0.319 |
2 |
0 |
0 |
0.000 |
15 |
20 |
|
[OCA]A:602 |
10 |
1 |
329 |
f |
A |
x,y,z |
1_555 |
38 |
17 |
27780 |
236.4 |
7.2 |
0.338 |
2 |
0 |
0 |
0.000 |
16 |
21 |
|
A |
27 |
8 |
27780 |
◊ |
B |
-x+1/2,y-1/2,-z |
4_545 |
24 |
7 |
27768 |
231.3 |
-0.5 |
0.602 |
3 |
3 |
0 |
0.000 |
17 |
22 |
|
[OCA]A:604 |
10 |
1 |
318 |
f |
A |
x,y,z |
1_555 |
43 |
15 |
27780 |
224.6 |
5.7 |
0.312 |
1 |
0 |
0 |
0.000 |
18 |
23 |
|
[OCA]B:603 |
10 |
1 |
325 |
f |
B |
x,y,z |
1_555 |
43 |
15 |
27768 |
224.4 |
6.2 |
0.293 |
1 |
0 |
0 |
0.000 |
19 |
24 |
|
[OCA]C:604 |
10 |
1 |
327 |
f |
C |
x,y,z |
1_555 |
44 |
13 |
26106 |
223.1 |
5.6 |
0.266 |
3 |
0 |
0 |
0.000 |
20 |
25 |
|
[OCA]C:605 |
10 |
1 |
333 |
◊ |
C |
x,y,z |
1_555 |
25 |
8 |
26106 |
162.4 |
4.2 |
0.003 |
0 |
0 |
0 |
0.000 |
21 |
26 |
|
A |
16 |
5 |
27780 |
x |
A |
x,y,z-1 |
1_554 |
21 |
6 |
27780 |
161.9 |
1.2 |
0.764 |
3 |
1 |
0 |
0.000 |
27 |
|
B |
15 |
5 |
27768 |
x |
B |
x,y,z-1 |
1_554 |
18 |
5 |
27768 |
140.9 |
-0.5 |
0.569 |
0 |
0 |
0 |
0.000 |
Average: |
151.4 |
0.4 |
0.667 |
2 |
1 |
0 |
0.000 |
22 |
28 |
|
[OCA]B:604 |
10 |
1 |
331 |
◊ |
B |
x,y,z |
1_555 |
25 |
8 |
27768 |
161.7 |
3.9 |
0.005 |
0 |
0 |
0 |
0.000 |
29 |
|
[OCA]A:605 |
10 |
1 |
332 |
◊ |
A |
x,y,z |
1_555 |
27 |
8 |
27780 |
159.2 |
3.4 |
0.003 |
0 |
0 |
0 |
0.000 |
Average: |
160.4 |
3.7 |
0.004 |
0 |
0 |
0 |
0.000 |
23 |
30 |
|
[SO4]A:607 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
20 |
9 |
27780 |
131.1 |
-16.0 |
0.792 |
2 |
0 |
0 |
0.014 |
24 |
31 |
|
[SO4]B:613 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
18 |
9 |
27768 |
130.9 |
-16.4 |
0.802 |
4 |
0 |
0 |
0.016 |
25 |
32 |
|
[OCA]C:601 |
9 |
1 |
336 |
◊ |
C |
x,y,z |
1_555 |
22 |
5 |
26106 |
130.6 |
3.5 |
0.011 |
0 |
0 |
0 |
0.000 |
26 |
33 |
|
[OCA]A:603 |
9 |
1 |
342 |
◊ |
A |
x,y,z |
1_555 |
20 |
4 |
27780 |
128.9 |
3.4 |
0.670 |
0 |
0 |
0 |
0.000 |
27 |
34 |
|
[OCA]B:605 |
9 |
1 |
341 |
◊ |
B |
x,y,z |
1_555 |
22 |
6 |
27768 |
128.8 |
3.4 |
0.003 |
0 |
0 |
0 |
0.000 |
28 |
35 |
|
[SO4]C:608 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
15 |
7 |
26106 |
113.9 |
-13.5 |
0.924 |
2 |
0 |
0 |
0.014 |
29 |
36 |
|
[SO4]A:609 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
19 |
8 |
27780 |
112.6 |
-17.3 |
0.647 |
3 |
0 |
0 |
0.015 |
30 |
37 |
|
[SO4]C:609 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
14 |
7 |
26106 |
111.9 |
-17.2 |
0.686 |
5 |
0 |
0 |
0.019 |
31 |
38 |
|
[SO4]A:608 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
27780 |
111.2 |
-15.8 |
0.795 |
5 |
0 |
0 |
0.015 |
32 |
39 |
|
[SO4]B:607 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
15 |
8 |
27768 |
110.9 |
-17.8 |
0.440 |
5 |
0 |
0 |
0.018 |
33 |
40 |
|
[SO4]B:608 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
19 |
7 |
27768 |
109.0 |
-15.8 |
0.785 |
4 |
0 |
0 |
0.015 |
34 |
41 |
|
[SO4]C:610 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
20 |
7 |
26106 |
108.6 |
-16.1 |
0.781 |
6 |
0 |
0 |
0.019 |
35 |
42 |
|
[OCA]A:603 |
10 |
1 |
342 |
f |
A |
-x,y,-z |
2_555 |
11 |
5 |
27780 |
105.6 |
2.9 |
0.839 |
0 |
0 |
0 |
0.000 |
43 |
|
[OCA]B:605 |
10 |
1 |
341 |
f |
C |
-x+1/2,y-1/2,-z |
4_545 |
12 |
5 |
26106 |
104.6 |
2.9 |
0.827 |
0 |
0 |
0 |
0.000 |
Average: |
105.1 |
2.9 |
0.833 |
0 |
0 |
0 |
0.000 |
36 |
44 |
|
[SO4]C:607 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
16 |
7 |
26106 |
104.5 |
-15.8 |
0.731 |
4 |
0 |
0 |
0.017 |
45 |
|
[SO4]A:613 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
27780 |
104.0 |
-15.8 |
0.757 |
4 |
0 |
0 |
0.017 |
46 |
|
[SO4]B:614 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
27768 |
103.4 |
-15.5 |
0.766 |
4 |
0 |
0 |
0.017 |
Average: |
104.0 |
-15.7 |
0.751 |
4 |
0 |
0 |
0.017 |
37 |
47 |
|
[SO4]A:610 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
27780 |
96.6 |
-14.1 |
0.758 |
2 |
0 |
0 |
0.012 |
38 |
48 |
|
[SO4]C:612 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
20 |
9 |
26106 |
96.1 |
-12.9 |
0.725 |
0 |
0 |
0 |
0.013 |
39 |
49 |
|
B |
13 |
5 |
27768 |
f |
[OCA]C:601 |
-x+1/2,y-1/2,-z |
4_545 |
9 |
1 |
336 |
95.8 |
2.3 |
0.782 |
0 |
0 |
0 |
0.000 |
40 |
50 |
|
[SO4]C:611 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
16 |
7 |
26106 |
95.1 |
-13.6 |
0.753 |
2 |
0 |
0 |
0.014 |
41 |
51 |
|
[SO4]B:609 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
27768 |
93.9 |
-13.3 |
0.760 |
3 |
0 |
0 |
0.013 |
42 |
52 |
|
[SO4]A:614 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
27780 |
92.1 |
-14.6 |
0.793 |
4 |
0 |
0 |
0.014 |
43 |
53 |
|
[SO4]C:613 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
26106 |
90.5 |
-13.3 |
0.827 |
7 |
0 |
0 |
0.016 |
44 |
54 |
|
[SO4]A:611 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
18 |
8 |
27780 |
89.4 |
-12.7 |
0.835 |
3 |
0 |
0 |
0.012 |
45 |
55 |
|
[SO4]B:612 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
16 |
7 |
27768 |
87.7 |
-11.3 |
0.751 |
0 |
0 |
0 |
0.010 |
46 |
56 |
|
[SO4]B:610 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
16 |
9 |
27768 |
84.4 |
-11.4 |
0.831 |
4 |
0 |
0 |
0.011 |
47 |
57 |
|
[OCA]A:605 |
7 |
1 |
332 |
f |
A |
-x,y,-z |
2_555 |
14 |
7 |
27780 |
80.3 |
1.8 |
0.714 |
0 |
0 |
0 |
0.000 |
58 |
|
[OCA]B:604 |
6 |
1 |
331 |
f |
C |
-x+1/2,y-1/2,-z |
4_545 |
9 |
6 |
26106 |
59.1 |
1.4 |
0.752 |
0 |
0 |
0 |
0.000 |
Average: |
69.7 |
1.6 |
0.733 |
0 |
0 |
0 |
0.000 |
48 |
59 |
|
[SO4]A:615 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
27780 |
76.4 |
-11.6 |
0.604 |
1 |
0 |
0 |
0.010 |
49 |
60 |
|
[SO4]A:612 |
5 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
27780 |
67.4 |
-10.0 |
0.639 |
2 |
0 |
0 |
0.009 |
50 |
61 |
|
[SO4]B:615 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
27768 |
67.0 |
-9.6 |
0.567 |
1 |
0 |
0 |
0.009 |
51 |
62 |
|
[SO4]B:611 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
27768 |
66.4 |
-9.6 |
0.630 |
2 |
0 |
0 |
0.009 |
52 |
63 |
|
B |
9 |
5 |
27768 |
f |
[OCA]C:605 |
-x+1/2,y-1/2,-z |
4_545 |
5 |
1 |
333 |
46.7 |
1.7 |
0.838 |
0 |
0 |
0 |
0.000 |
53 |
64 |
|
[SO4]B:607 |
4 |
1 |
185 |
f |
[EIC]B:600 |
x,y,z |
1_555 |
4 |
1 |
559 |
37.3 |
-4.8 |
0.345 |
0 |
0 |
0 |
0.004 |
54 |
65 |
|
[SO4]A:608 |
4 |
1 |
184 |
f |
[EIC]A:600 |
x,y,z |
1_555 |
4 |
1 |
563 |
37.3 |
-4.9 |
0.341 |
0 |
0 |
0 |
0.004 |
55 |
66 |
|
[SO4]C:609 |
4 |
1 |
185 |
f |
[EIC]C:600 |
x,y,z |
1_555 |
3 |
1 |
515 |
35.1 |
-4.5 |
0.314 |
0 |
0 |
0 |
0.004 |
56 |
67 |
|
[SO4]A:615 |
4 |
1 |
187 |
◊ |
B |
-x+1/2,y-1/2,-z |
4_545 |
1 |
1 |
27768 |
24.1 |
-1.3 |
0.992 |
1 |
0 |
0 |
0.000 |
57 |
68 |
|
A |
3 |
2 |
27780 |
◊ |
[SO4]B:615 |
-x+1/2,y-1/2,-z |
4_545 |
1 |
1 |
186 |
15.4 |
-2.1 |
0.594 |
0 |
0 |
0 |
0.000 |
58 |
69 |
|
[SO4]A:613 |
1 |
1 |
185 |
f |
[SO4]A:610 |
x,y,z |
1_555 |
1 |
1 |
185 |
12.2 |
-2.9 |
0.800 |
0 |
0 |
0 |
0.002 |
59 |
70 |
|
[SO4]B:614 |
1 |
1 |
186 |
f |
[SO4]B:609 |
x,y,z |
1_555 |
1 |
1 |
185 |
2.9 |
-0.7 |
1.000 |
0 |
0 |
0 |
0.000 |
60 |
71 |
|
[SO4]A:613 |
1 |
1 |
185 |
f |
[OCA]A:601 |
x,y,z |
1_555 |
1 |
1 |
338 |
1.2 |
-0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
61 |
72 |
|
B |
1 |
1 |
27768 |
f |
[OCA]C:602 |
-x+1/2,y-1/2,-z |
4_545 |
1 |
1 |
338 |
1.0 |
0.1 |
0.867 |
0 |
0 |
0 |
0.000 |
62 |
73 |
|
[OCA]A:601 |
1 |
1 |
338 |
◊ |
A |
-x,y,-z |
2_555 |
1 |
1 |
27780 |
0.8 |
0.0 |
0.853 |
0 |
0 |
0 |
0.000 |
|