## |
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 |
333 |
93 |
22218 |
◊ |
B |
x,y,z |
1_555 |
363 |
101 |
22022 |
3073.1 |
-13.5 |
0.470 |
44 |
7 |
0 |
0.443 |
2 |
|
B |
336 |
93 |
22022 |
◊ |
A |
x,y,z |
1_555 |
363 |
101 |
22053 |
3065.9 |
-13.0 |
0.501 |
45 |
7 |
0 |
0.443 |
3 |
|
C |
360 |
99 |
22218 |
◊ |
A |
x,y,z |
1_555 |
328 |
94 |
22053 |
3032.3 |
-15.2 |
0.404 |
43 |
8 |
0 |
0.443 |
Average: |
3057.1 |
-13.9 |
0.458 |
44 |
7 |
0 |
0.443 |
2 |
4 |
|
B |
37 |
12 |
22022 |
◊ |
A |
-x+2,y,-z+3 |
2_758 |
40 |
13 |
22053 |
345.8 |
-4.7 |
0.173 |
1 |
0 |
0 |
0.000 |
3 |
5 |
|
C |
38 |
14 |
22218 |
◊ |
A |
-x+5/2,y-1/2,-z+2 |
4_747 |
35 |
14 |
22053 |
316.6 |
-1.3 |
0.560 |
5 |
4 |
0 |
0.000 |
4 |
6 |
|
B |
11 |
7 |
22022 |
◊ |
A |
x,y,z-1 |
1_554 |
15 |
7 |
22053 |
125.4 |
0.3 |
0.649 |
0 |
0 |
0 |
0.000 |
5 |
7 |
|
[EDO]B:807 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
17 |
6 |
22022 |
104.2 |
3.1 |
0.488 |
0 |
0 |
0 |
0.000 |
6 |
8 |
|
[EDO]C:810 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
16 |
5 |
22218 |
103.8 |
3.0 |
0.497 |
0 |
0 |
0 |
0.000 |
7 |
9 |
|
[EDO]B:806 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
16 |
7 |
22022 |
98.6 |
3.8 |
0.333 |
4 |
0 |
0 |
0.000 |
8 |
10 |
|
[EDO]C:809 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
16 |
7 |
22218 |
98.1 |
3.7 |
0.333 |
4 |
0 |
0 |
0.000 |
9 |
11 |
|
[ACT]C:811 |
4 |
1 |
179 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
22218 |
92.7 |
0.5 |
0.788 |
2 |
0 |
0 |
0.003 |
12 |
|
[ACT]A:813 |
4 |
1 |
181 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
22053 |
89.4 |
0.6 |
0.761 |
2 |
0 |
0 |
0.003 |
Average: |
91.1 |
0.5 |
0.775 |
2 |
0 |
0 |
0.003 |
10 |
13 |
|
[ACT]B:808 |
4 |
1 |
181 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
22022 |
92.2 |
0.3 |
0.740 |
2 |
0 |
0 |
0.002 |
11 |
14 |
|
[EDO]C:807 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
22218 |
86.6 |
2.9 |
0.487 |
1 |
0 |
0 |
0.000 |
12 |
15 |
|
[EDO]A:810 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
14 |
7 |
22053 |
82.7 |
2.4 |
0.283 |
5 |
0 |
0 |
0.000 |
13 |
16 |
|
[EDO]B:805 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
17 |
7 |
22218 |
82.3 |
1.8 |
0.338 |
0 |
0 |
0 |
0.000 |
14 |
17 |
|
[EDO]C:806 |
4 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
18 |
7 |
22053 |
81.6 |
1.9 |
0.348 |
0 |
0 |
0 |
0.000 |
15 |
18 |
|
[EDO]A:809 |
4 |
1 |
182 |
◊ |
B |
x,y,z |
1_555 |
17 |
7 |
22022 |
81.1 |
1.9 |
0.349 |
0 |
0 |
0 |
0.000 |
16 |
19 |
|
[ACT]B:809 |
4 |
1 |
180 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
22022 |
79.7 |
0.2 |
0.720 |
1 |
0 |
0 |
0.001 |
17 |
20 |
|
[EDO]C:805 |
4 |
1 |
183 |
◊ |
A |
-x+5/2,y-1/2,-z+2 |
4_747 |
13 |
4 |
22053 |
76.8 |
2.5 |
0.468 |
1 |
0 |
0 |
0.000 |
18 |
21 |
|
[ACT]B:810 |
4 |
1 |
180 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
22022 |
74.5 |
-0.3 |
0.644 |
2 |
0 |
0 |
0.005 |
19 |
22 |
|
[ACT]C:813 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
10 |
3 |
22218 |
74.2 |
-0.3 |
0.645 |
1 |
0 |
0 |
0.003 |
20 |
23 |
|
[EDO]A:811 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
9 |
6 |
22053 |
68.5 |
1.9 |
0.891 |
2 |
0 |
0 |
0.000 |
21 |
24 |
|
[EDO]C:808 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
12 |
3 |
22218 |
68.2 |
2.4 |
0.433 |
0 |
0 |
0 |
0.000 |
22 |
25 |
|
[EDO]C:806 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
9 |
6 |
22218 |
67.9 |
1.3 |
0.753 |
4 |
0 |
0 |
0.004 |
26 |
|
[EDO]A:809 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
8 |
6 |
22053 |
67.3 |
1.3 |
0.756 |
4 |
0 |
0 |
0.004 |
Average: |
67.6 |
1.3 |
0.754 |
4 |
0 |
0 |
0.004 |
23 |
27 |
|
[EDO]B:805 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
8 |
6 |
22022 |
67.6 |
1.4 |
0.771 |
4 |
0 |
0 |
0.002 |
24 |
28 |
|
[NA]C:803 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
22218 |
65.3 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.033 |
25 |
29 |
|
[ACT]C:812 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
22218 |
62.5 |
-0.7 |
0.451 |
1 |
0 |
0 |
0.005 |
26 |
30 |
|
[NA]A:804 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
22053 |
62.3 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.034 |
27 |
31 |
|
[NA]A:807 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
22053 |
61.2 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.059 |
32 |
|
[NA]A:808 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
22053 |
52.6 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.059 |
Average: |
56.9 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.059 |
28 |
33 |
|
[EDO]A:812 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
22053 |
61.0 |
1.3 |
0.806 |
2 |
0 |
0 |
0.000 |
29 |
34 |
|
[NA]A:805 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
22053 |
60.5 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.033 |
30 |
35 |
|
[NA]A:806 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
22053 |
56.3 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.033 |
31 |
36 |
|
B |
7 |
2 |
22022 |
◊ |
[EDO]A:811 |
x,y,z-1 |
1_554 |
3 |
1 |
184 |
55.1 |
1.5 |
0.212 |
0 |
0 |
0 |
0.000 |
32 |
37 |
|
[EDO]A:812 |
3 |
1 |
186 |
◊ |
B |
-x+2,y,-z+3 |
2_758 |
5 |
2 |
22022 |
54.7 |
1.0 |
0.168 |
0 |
0 |
0 |
0.000 |
33 |
38 |
|
[NA]C:804 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
22218 |
53.6 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.033 |
34 |
39 |
|
[NA]B:804 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
22022 |
53.0 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.029 |
35 |
40 |
|
C |
9 |
5 |
22218 |
◊ |
[EDO]A:810 |
-x+5/2,y-1/2,-z+2 |
4_747 |
4 |
1 |
183 |
51.4 |
1.6 |
0.864 |
0 |
0 |
0 |
0.000 |
36 |
41 |
|
[EDO]C:805 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
9 |
3 |
22218 |
46.6 |
1.5 |
0.916 |
2 |
0 |
0 |
0.000 |
37 |
42 |
|
[CA]A:801 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
22053 |
44.3 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.145 |
43 |
|
[CA]C:801 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
22218 |
44.0 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.145 |
44 |
|
[CA]B:801 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
22022 |
44.0 |
-11.2 |
0.000 |
0 |
0 |
0 |
0.145 |
Average: |
44.1 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.145 |
38 |
45 |
|
[ACT]C:812 |
4 |
1 |
184 |
◊ |
A |
-x+5/2,y-1/2,-z+2 |
4_747 |
7 |
5 |
22053 |
43.3 |
-0.3 |
0.474 |
0 |
0 |
0 |
0.000 |
39 |
46 |
|
[CA]A:802 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
6 |
5 |
22053 |
42.7 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.137 |
47 |
|
[CA]B:802 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
6 |
5 |
22022 |
42.6 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.137 |
48 |
|
[CA]C:802 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
7 |
5 |
22218 |
42.3 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.137 |
Average: |
42.5 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.137 |
40 |
49 |
|
[NA]B:803 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
22053 |
42.0 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.021 |
41 |
50 |
|
[NA]A:803 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
22022 |
38.4 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.051 |
51 |
|
[NA]A:803 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
22053 |
37.5 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.051 |
52 |
|
[NA]A:803 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
6 |
3 |
22218 |
36.1 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.051 |
Average: |
37.3 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.051 |
42 |
53 |
|
C |
2 |
1 |
22218 |
◊ |
A |
-x+5/2,y-1/2,-z+3 |
4_748 |
4 |
2 |
22053 |
34.8 |
-1.0 |
0.138 |
0 |
0 |
0 |
0.000 |
43 |
54 |
|
B |
2 |
1 |
22022 |
◊ |
B |
-x+2,y,-z+3 |
2_758 |
2 |
1 |
22022 |
34.4 |
-1.1 |
0.081 |
0 |
0 |
0 |
0.000 |
44 |
55 |
|
[NA]B:803 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
22022 |
33.3 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.016 |
45 |
56 |
|
[NA]A:808 |
1 |
1 |
125 |
f |
[NA]A:807 |
x,y,z |
1_555 |
1 |
1 |
125 |
31.2 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.027 |
46 |
57 |
|
[EDO]C:805 |
4 |
1 |
183 |
◊ |
[EDO]A:810 |
-x+5/2,y-1/2,-z+2 |
4_747 |
2 |
1 |
183 |
27.6 |
1.0 |
1.000 |
1 |
0 |
0 |
0.000 |
47 |
58 |
|
[NA]C:803 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
22053 |
25.5 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.012 |
48 |
59 |
|
A |
3 |
3 |
22053 |
◊ |
[NA]A:804 |
x,y,z-1 |
1_554 |
1 |
1 |
125 |
24.9 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
49 |
60 |
|
A |
6 |
3 |
22053 |
x |
A |
x,y,z-1 |
1_554 |
5 |
3 |
22053 |
23.9 |
0.1 |
0.602 |
0 |
0 |
0 |
0.000 |
50 |
61 |
|
C |
2 |
2 |
22218 |
x |
C |
-x+5/2,y-1/2,-z+2 |
4_747 |
3 |
2 |
22218 |
20.9 |
0.1 |
0.534 |
0 |
0 |
0 |
0.000 |
51 |
62 |
|
[NA]B:803 |
1 |
1 |
125 |
◊ |
A |
x,y,z-1 |
1_554 |
3 |
1 |
22053 |
19.3 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.000 |
52 |
63 |
|
[ACT]B:808 |
3 |
1 |
181 |
f |
[CA]B:801 |
x,y,z |
1_555 |
1 |
1 |
85 |
9.7 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.017 |
64 |
|
[ACT]A:813 |
3 |
1 |
181 |
f |
[CA]A:801 |
x,y,z |
1_555 |
1 |
1 |
85 |
9.2 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.017 |
65 |
|
[ACT]C:811 |
3 |
1 |
179 |
f |
[CA]C:801 |
x,y,z |
1_555 |
1 |
1 |
85 |
9.1 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.017 |
Average: |
9.4 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.017 |
53 |
66 |
|
[EDO]C:805 |
2 |
1 |
183 |
f |
C |
-x+5/2,y-1/2,-z+2 |
4_747 |
2 |
1 |
22218 |
8.6 |
0.0 |
0.588 |
0 |
0 |
0 |
0.000 |
54 |
67 |
|
[EDO]B:806 |
1 |
1 |
184 |
f |
A |
x,y,z-1 |
1_554 |
1 |
1 |
22053 |
6.9 |
0.3 |
0.911 |
0 |
0 |
0 |
0.000 |
55 |
68 |
|
[EDO]C:807 |
2 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
2 |
1 |
22022 |
6.3 |
0.0 |
0.631 |
0 |
0 |
0 |
0.000 |
56 |
69 |
|
[ACT]B:808 |
1 |
1 |
181 |
f |
[NA]B:804 |
x,y,z |
1_555 |
1 |
1 |
125 |
6.0 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.002 |
57 |
70 |
|
B |
1 |
1 |
22022 |
◊ |
[NA]A:804 |
x,y,z-1 |
1_554 |
1 |
1 |
125 |
0.9 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
|