| ## |
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 |
157 |
41 |
24147 |
x |
A |
z-1/2,-x+1/2,-y+1 |
7_456 |
159 |
44 |
24147 |
1495.7 |
-12.9 |
0.278 |
18 |
7 |
0 |
0.094 |
2 |
|
B |
164 |
44 |
24148 |
x |
B |
z-1/2,-x+1/2,-y+1 |
7_456 |
156 |
41 |
24148 |
1493.5 |
-12.7 |
0.292 |
20 |
7 |
0 |
0.094 |
| Average: |
1494.6 |
-12.8 |
0.285 |
19 |
7 |
0 |
0.094 |
| 2 |
3 |
|
B |
124 |
37 |
24148 |
◊ |
A |
x,y,z |
1_555 |
124 |
38 |
24147 |
1173.1 |
-6.4 |
0.536 |
18 |
0 |
0 |
0.032 |
| 3 |
4 |
|
[HEC]A:608 |
43 |
1 |
841 |
cf |
A |
x,y,z |
1_555 |
80 |
26 |
24147 |
552.0 |
-20.0 |
0.259 |
3 |
0 |
0 |
0.094 |
5 |
|
[HEC]B:608 |
43 |
1 |
835 |
cf |
B |
x,y,z |
1_555 |
82 |
27 |
24148 |
542.9 |
-19.5 |
0.286 |
2 |
0 |
0 |
0.094 |
| Average: |
547.4 |
-19.7 |
0.272 |
3 |
0 |
0 |
0.094 |
| 4 |
6 |
|
[HEC]B:604 |
43 |
1 |
828 |
cf |
B |
x,y,z |
1_555 |
90 |
26 |
24148 |
524.0 |
-19.4 |
0.243 |
4 |
0 |
0 |
0.096 |
7 |
|
[HEC]A:604 |
43 |
1 |
828 |
cf |
A |
x,y,z |
1_555 |
88 |
27 |
24147 |
523.9 |
-19.6 |
0.218 |
4 |
0 |
0 |
0.096 |
| Average: |
523.9 |
-19.5 |
0.230 |
4 |
0 |
0 |
0.096 |
| 5 |
8 |
|
[HEC]A:602 |
42 |
1 |
829 |
cf |
A |
x,y,z |
1_555 |
72 |
27 |
24147 |
522.6 |
-19.6 |
0.102 |
3 |
0 |
0 |
0.093 |
9 |
|
[HEC]B:602 |
42 |
1 |
825 |
cf |
B |
x,y,z |
1_555 |
68 |
25 |
24148 |
519.7 |
-19.1 |
0.099 |
3 |
0 |
0 |
0.093 |
| Average: |
521.2 |
-19.3 |
0.101 |
3 |
0 |
0 |
0.093 |
| 6 |
10 |
|
[HEC]A:601 |
42 |
1 |
819 |
cf |
A |
x,y,z |
1_555 |
85 |
30 |
24147 |
517.0 |
-15.1 |
0.705 |
5 |
0 |
0 |
0.078 |
11 |
|
[HEC]B:601 |
43 |
1 |
815 |
cf |
B |
x,y,z |
1_555 |
83 |
31 |
24148 |
515.2 |
-15.1 |
0.717 |
5 |
0 |
0 |
0.078 |
| Average: |
516.1 |
-15.1 |
0.711 |
5 |
0 |
0 |
0.078 |
| 7 |
12 |
|
[HEC]B:606 |
43 |
1 |
832 |
cf |
B |
x,y,z |
1_555 |
79 |
28 |
24148 |
515.8 |
-21.1 |
0.110 |
6 |
0 |
0 |
0.109 |
13 |
|
[HEC]A:606 |
43 |
1 |
831 |
cf |
A |
x,y,z |
1_555 |
76 |
27 |
24147 |
513.9 |
-22.1 |
0.062 |
6 |
0 |
0 |
0.109 |
| Average: |
514.8 |
-21.6 |
0.086 |
6 |
0 |
0 |
0.109 |
| 8 |
14 |
|
[HEC]A:603 |
43 |
1 |
852 |
cf |
A |
x,y,z |
1_555 |
86 |
28 |
24147 |
507.9 |
-19.3 |
0.264 |
2 |
0 |
0 |
0.091 |
15 |
|
[HEC]B:603 |
43 |
1 |
852 |
cf |
B |
x,y,z |
1_555 |
86 |
28 |
24148 |
504.5 |
-19.2 |
0.264 |
2 |
0 |
0 |
0.091 |
| Average: |
506.2 |
-19.3 |
0.264 |
2 |
0 |
0 |
0.091 |
| 9 |
16 |
|
[HEC]A:605 |
41 |
1 |
860 |
cf |
A |
x,y,z |
1_555 |
52 |
20 |
24147 |
499.8 |
-18.4 |
0.041 |
0 |
0 |
0 |
0.083 |
17 |
|
[HEC]B:605 |
41 |
1 |
856 |
cf |
B |
x,y,z |
1_555 |
53 |
20 |
24148 |
497.2 |
-18.3 |
0.040 |
0 |
0 |
0 |
0.083 |
| Average: |
498.5 |
-18.4 |
0.041 |
0 |
0 |
0 |
0.083 |
| 10 |
18 |
|
[HEC]B:607 |
41 |
1 |
844 |
cf |
B |
x,y,z |
1_555 |
55 |
21 |
24148 |
446.7 |
-15.3 |
0.080 |
0 |
0 |
0 |
0.069 |
19 |
|
[HEC]A:607 |
42 |
1 |
850 |
cf |
A |
x,y,z |
1_555 |
56 |
21 |
24147 |
445.7 |
-15.3 |
0.097 |
0 |
0 |
0 |
0.069 |
| Average: |
446.2 |
-15.3 |
0.089 |
0 |
0 |
0 |
0.069 |
| 11 |
20 |
|
A |
33 |
10 |
24147 |
◊ |
B |
-z+1/2,-x,y+1/2 |
6_555 |
46 |
16 |
24148 |
358.2 |
-0.2 |
0.707 |
4 |
2 |
0 |
0.000 |
| 12 |
21 |
|
B |
28 |
10 |
24148 |
x |
B |
-z+1/2,-x,y+1/2 |
6_555 |
20 |
5 |
24148 |
200.9 |
2.6 |
0.853 |
5 |
2 |
0 |
0.000 |
| 13 |
22 |
|
A |
18 |
6 |
24147 |
◊ |
B |
z-1/2,-x+1/2,-y+1 |
7_456 |
17 |
5 |
24148 |
164.7 |
-0.2 |
0.651 |
4 |
0 |
0 |
0.004 |
| 14 |
23 |
|
[MPD]A:612 |
7 |
1 |
278 |
f |
A |
x,y,z |
1_555 |
32 |
9 |
24147 |
161.3 |
-9.1 |
0.730 |
3 |
0 |
0 |
0.047 |
24 |
|
[MPD]B:612 |
7 |
1 |
278 |
f |
B |
x,y,z |
1_555 |
30 |
9 |
24148 |
160.4 |
-9.0 |
0.730 |
3 |
0 |
0 |
0.047 |
| Average: |
160.8 |
-9.1 |
0.730 |
3 |
0 |
0 |
0.047 |
| 15 |
25 |
|
B |
15 |
3 |
24148 |
◊ |
[HEC]B:605 |
z-1/2,-x+1/2,-y+1 |
7_456 |
17 |
1 |
856 |
138.4 |
-4.6 |
0.637 |
2 |
0 |
0 |
0.023 |
26 |
|
[HEC]A:605 |
16 |
1 |
860 |
◊ |
A |
z-1/2,-x+1/2,-y+1 |
7_456 |
15 |
3 |
24147 |
136.0 |
-4.4 |
0.622 |
2 |
0 |
0 |
0.023 |
| Average: |
137.2 |
-4.5 |
0.630 |
2 |
0 |
0 |
0.023 |
| 16 |
27 |
|
[HEC]A:608 |
22 |
1 |
841 |
f |
[HEC]A:606 |
x,y,z |
1_555 |
20 |
1 |
831 |
113.6 |
-3.9 |
0.999 |
0 |
0 |
0 |
0.029 |
28 |
|
[HEC]B:608 |
22 |
1 |
835 |
f |
[HEC]B:606 |
x,y,z |
1_555 |
20 |
1 |
832 |
112.0 |
-3.9 |
0.999 |
0 |
0 |
0 |
0.029 |
29 |
|
[HEC]A:607 |
18 |
1 |
850 |
f |
[HEC]A:602 |
x,y,z |
1_555 |
21 |
1 |
829 |
97.0 |
-2.7 |
1.000 |
0 |
0 |
0 |
0.029 |
30 |
|
[HEC]B:607 |
18 |
1 |
844 |
f |
[HEC]B:602 |
x,y,z |
1_555 |
19 |
1 |
825 |
96.8 |
-2.6 |
1.000 |
0 |
0 |
0 |
0.029 |
| Average: |
104.8 |
-3.3 |
0.999 |
0 |
0 |
0 |
0.029 |
| 17 |
31 |
|
[ACT]B:614 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
24148 |
105.8 |
-1.3 |
0.573 |
1 |
0 |
0 |
0.007 |
| 18 |
32 |
|
[ACT]A:614 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
24147 |
105.4 |
-1.3 |
0.565 |
1 |
0 |
0 |
0.007 |
| 19 |
33 |
|
[HEC]A:607 |
9 |
1 |
850 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
24148 |
98.5 |
-3.3 |
0.234 |
0 |
0 |
0 |
0.013 |
34 |
|
[HEC]B:607 |
10 |
1 |
844 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
24147 |
94.9 |
-2.3 |
0.460 |
0 |
0 |
0 |
0.013 |
| Average: |
96.7 |
-2.8 |
0.347 |
0 |
0 |
0 |
0.013 |
| 20 |
35 |
|
[HEC]A:603 |
18 |
1 |
852 |
f |
[HEC]A:601 |
x,y,z |
1_555 |
18 |
1 |
819 |
97.2 |
-3.8 |
0.997 |
0 |
0 |
0 |
0.017 |
36 |
|
[HEC]B:603 |
17 |
1 |
852 |
f |
[HEC]B:601 |
x,y,z |
1_555 |
19 |
1 |
815 |
96.8 |
-3.7 |
0.995 |
0 |
0 |
0 |
0.017 |
| Average: |
97.0 |
-3.7 |
0.996 |
0 |
0 |
0 |
0.017 |
| 21 |
37 |
|
[HEC]B:604 |
16 |
1 |
828 |
f |
[HEC]B:603 |
x,y,z |
1_555 |
20 |
1 |
852 |
95.6 |
-3.1 |
0.996 |
0 |
0 |
0 |
0.014 |
38 |
|
[HEC]A:604 |
16 |
1 |
828 |
f |
[HEC]A:603 |
x,y,z |
1_555 |
18 |
1 |
852 |
95.0 |
-3.1 |
0.996 |
0 |
0 |
0 |
0.014 |
| Average: |
95.3 |
-3.1 |
0.996 |
0 |
0 |
0 |
0.014 |
| 22 |
39 |
|
[SO3]B:613 |
4 |
1 |
172 |
f |
B |
x,y,z |
1_555 |
19 |
7 |
24148 |
88.9 |
0.3 |
0.762 |
5 |
0 |
0 |
0.008 |
| 23 |
40 |
|
[SO3]A:613 |
4 |
1 |
172 |
f |
A |
x,y,z |
1_555 |
16 |
6 |
24147 |
88.0 |
0.5 |
0.767 |
5 |
0 |
0 |
0.007 |
| 24 |
41 |
|
[SO3]A:615 |
4 |
1 |
172 |
◊ |
B |
-z+1/2,-x,y+1/2 |
6_555 |
17 |
7 |
24148 |
86.7 |
0.8 |
0.758 |
3 |
0 |
0 |
0.000 |
| 25 |
42 |
|
[MPD]B:612 |
6 |
1 |
278 |
◊ |
B |
z-1/2,-x+1/2,-y+1 |
7_456 |
17 |
4 |
24148 |
86.6 |
-4.5 |
0.809 |
0 |
0 |
0 |
0.019 |
43 |
|
A |
16 |
4 |
24147 |
◊ |
[MPD]A:612 |
z-1/2,-x+1/2,-y+1 |
7_456 |
6 |
1 |
278 |
84.9 |
-4.4 |
0.798 |
0 |
0 |
0 |
0.019 |
| Average: |
85.7 |
-4.4 |
0.804 |
0 |
0 |
0 |
0.019 |
| 26 |
44 |
|
[SO3]B:609 |
4 |
1 |
172 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
24148 |
83.4 |
0.9 |
0.804 |
3 |
0 |
0 |
0.002 |
45 |
|
[SO3]A:609 |
4 |
1 |
170 |
f |
A |
x,y,z |
1_555 |
14 |
7 |
24147 |
82.4 |
0.9 |
0.806 |
3 |
0 |
0 |
0.002 |
| Average: |
82.9 |
0.9 |
0.805 |
3 |
0 |
0 |
0.002 |
| 27 |
46 |
|
[HEC]A:605 |
14 |
1 |
860 |
f |
[HEC]A:604 |
x,y,z |
1_555 |
4 |
1 |
828 |
74.5 |
-2.5 |
0.769 |
0 |
0 |
0 |
0.011 |
47 |
|
[HEC]B:605 |
13 |
1 |
856 |
f |
[HEC]B:604 |
x,y,z |
1_555 |
4 |
1 |
828 |
72.7 |
-2.5 |
0.774 |
0 |
0 |
0 |
0.011 |
| Average: |
73.6 |
-2.5 |
0.771 |
0 |
0 |
0 |
0.011 |
| 28 |
48 |
|
[ACT]A:611 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
24148 |
64.3 |
0.3 |
0.791 |
1 |
0 |
0 |
0.000 |
| 29 |
49 |
|
[ACT]B:611 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
24147 |
64.1 |
0.3 |
0.794 |
1 |
0 |
0 |
0.000 |
| 30 |
50 |
|
[HEC]B:607 |
5 |
1 |
844 |
◊ |
[HEC]A:607 |
x,y,z |
1_555 |
5 |
1 |
850 |
63.4 |
-2.0 |
0.769 |
0 |
0 |
0 |
0.005 |
| 31 |
51 |
|
[SO3]A:615 |
4 |
1 |
172 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
24147 |
62.3 |
0.1 |
0.705 |
2 |
0 |
0 |
0.003 |
| 32 |
52 |
|
[SO3]B:609 |
4 |
1 |
172 |
f |
[HEC]B:601 |
x,y,z |
1_555 |
27 |
1 |
815 |
60.2 |
-1.9 |
0.512 |
0 |
0 |
0 |
0.009 |
53 |
|
[SO3]A:609 |
4 |
1 |
170 |
f |
[HEC]A:601 |
x,y,z |
1_555 |
26 |
1 |
819 |
59.9 |
-1.9 |
0.512 |
0 |
0 |
0 |
0.009 |
| Average: |
60.0 |
-1.9 |
0.512 |
0 |
0 |
0 |
0.009 |
| 33 |
54 |
|
[HEC]A:603 |
4 |
1 |
852 |
f |
[HEC]A:602 |
x,y,z |
1_555 |
6 |
1 |
829 |
57.4 |
-1.8 |
0.796 |
0 |
0 |
0 |
0.008 |
55 |
|
[HEC]B:603 |
4 |
1 |
852 |
f |
[HEC]B:602 |
x,y,z |
1_555 |
6 |
1 |
825 |
56.3 |
-1.8 |
0.790 |
0 |
0 |
0 |
0.008 |
| Average: |
56.9 |
-1.8 |
0.793 |
0 |
0 |
0 |
0.008 |
| 34 |
56 |
|
[HEC]B:607 |
8 |
1 |
844 |
f |
[HEC]B:606 |
x,y,z |
1_555 |
5 |
1 |
832 |
52.2 |
-1.6 |
0.869 |
0 |
0 |
0 |
0.007 |
57 |
|
[HEC]A:607 |
7 |
1 |
850 |
f |
[HEC]A:606 |
x,y,z |
1_555 |
5 |
1 |
831 |
51.7 |
-1.6 |
0.868 |
0 |
0 |
0 |
0.007 |
| Average: |
52.0 |
-1.6 |
0.869 |
0 |
0 |
0 |
0.007 |
| 35 |
58 |
|
[HEC]B:608 |
3 |
1 |
835 |
◊ |
B |
-z+1/2,-x,y+1/2 |
6_555 |
6 |
2 |
24148 |
49.0 |
-0.4 |
0.703 |
0 |
0 |
0 |
0.000 |
| 36 |
59 |
|
[ACT]B:611 |
3 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
24148 |
47.0 |
-0.3 |
0.643 |
0 |
0 |
0 |
0.000 |
| 37 |
60 |
|
[HEC]A:608 |
6 |
1 |
841 |
◊ |
B |
-z+1/2,-x,y+1/2 |
6_555 |
7 |
4 |
24148 |
45.9 |
-0.8 |
0.786 |
0 |
0 |
0 |
0.000 |
| 38 |
61 |
|
[CA]B:610 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
10 |
7 |
24148 |
45.5 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.058 |
62 |
|
[CA]A:610 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
9 |
7 |
24147 |
45.3 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.058 |
| Average: |
45.4 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.058 |
| 39 |
63 |
|
[ACT]A:611 |
4 |
1 |
183 |
f |
[HEC]B:607 |
x,y,z |
1_555 |
13 |
1 |
844 |
43.6 |
-0.8 |
0.847 |
0 |
0 |
0 |
0.003 |
| 40 |
64 |
|
[ACT]A:611 |
3 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
24147 |
42.5 |
-0.1 |
0.689 |
0 |
0 |
0 |
0.000 |
| 41 |
65 |
|
[ACT]B:611 |
4 |
1 |
184 |
f |
[HEC]A:607 |
x,y,z |
1_555 |
12 |
1 |
850 |
41.7 |
-0.9 |
0.847 |
0 |
0 |
0 |
0.004 |
| 42 |
66 |
|
[ACT]A:611 |
4 |
1 |
183 |
f |
[HEC]B:602 |
x,y,z |
1_555 |
3 |
1 |
825 |
31.9 |
-0.3 |
0.760 |
0 |
0 |
0 |
0.001 |
| 43 |
67 |
|
[ACT]B:611 |
3 |
1 |
184 |
f |
[HEC]A:602 |
x,y,z |
1_555 |
3 |
1 |
829 |
30.6 |
-0.3 |
0.807 |
0 |
0 |
0 |
0.001 |
| 44 |
68 |
|
[SO3]B:613 |
3 |
1 |
172 |
f |
[HEC]B:606 |
x,y,z |
1_555 |
4 |
1 |
832 |
29.0 |
-1.3 |
0.671 |
0 |
0 |
0 |
0.005 |
| 45 |
69 |
|
[SO3]A:613 |
4 |
1 |
172 |
f |
[HEC]A:606 |
x,y,z |
1_555 |
4 |
1 |
831 |
28.1 |
-1.4 |
0.451 |
0 |
0 |
0 |
0.006 |
| 46 |
70 |
|
[SO3]B:613 |
1 |
1 |
172 |
f |
[HEC]B:608 |
x,y,z |
1_555 |
1 |
1 |
835 |
12.6 |
-0.5 |
0.253 |
0 |
0 |
0 |
0.002 |
| 47 |
71 |
|
[SO3]A:613 |
1 |
1 |
172 |
f |
[HEC]A:608 |
x,y,z |
1_555 |
1 |
1 |
841 |
12.5 |
-0.5 |
0.253 |
0 |
0 |
0 |
0.002 |
| 48 |
72 |
|
[HEC]A:604 |
1 |
1 |
828 |
f |
[HEC]A:601 |
x,y,z |
1_555 |
2 |
1 |
819 |
11.6 |
-0.4 |
0.658 |
0 |
0 |
0 |
0.002 |
73 |
|
[HEC]B:604 |
1 |
1 |
828 |
f |
[HEC]B:601 |
x,y,z |
1_555 |
2 |
1 |
815 |
11.2 |
-0.4 |
0.654 |
0 |
0 |
0 |
0.002 |
| Average: |
11.4 |
-0.4 |
0.656 |
0 |
0 |
0 |
0.002 |
|