## |
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 |
|
B |
130 |
35 |
5740 |
◊ |
A |
x,y,z |
1_555 |
128 |
34 |
5786 |
1255.1 |
-16.8 |
0.064 |
13 |
0 |
0 |
0.397 |
2 |
|
D |
129 |
37 |
5801 |
◊ |
C |
x,y,z |
1_555 |
130 |
37 |
5816 |
1245.8 |
-17.7 |
0.047 |
11 |
0 |
0 |
0.397 |
Average: |
1250.4 |
-17.3 |
0.055 |
12 |
0 |
0 |
0.397 |
2 |
3 |
|
C |
53 |
14 |
5816 |
◊ |
B |
x,y,z |
1_555 |
49 |
14 |
5740 |
486.0 |
-1.3 |
0.653 |
8 |
0 |
0 |
0.073 |
4 |
|
D |
51 |
14 |
5801 |
◊ |
A |
x,y,z |
1_555 |
52 |
14 |
5786 |
486.0 |
-1.4 |
0.629 |
8 |
0 |
0 |
0.073 |
Average: |
486.0 |
-1.3 |
0.641 |
8 |
0 |
0 |
0.073 |
3 |
5 |
|
D |
38 |
11 |
5801 |
◊ |
D |
-x,-y+1,z |
2_565 |
38 |
11 |
5801 |
346.4 |
0.4 |
0.745 |
2 |
0 |
0 |
0.000 |
4 |
6 |
|
C |
21 |
10 |
5816 |
◊ |
A |
x,y,z |
1_555 |
21 |
10 |
5786 |
198.3 |
-2.5 |
0.270 |
2 |
4 |
0 |
0.058 |
7 |
|
D |
20 |
10 |
5801 |
◊ |
B |
x,y,z |
1_555 |
21 |
10 |
5740 |
188.8 |
-2.3 |
0.277 |
2 |
4 |
0 |
0.058 |
Average: |
193.5 |
-2.4 |
0.273 |
2 |
4 |
0 |
0.058 |
5 |
8 |
|
B |
20 |
7 |
5740 |
◊ |
C |
-x-1/2,y-1/2,-z |
3_445 |
19 |
8 |
5816 |
186.0 |
-0.6 |
0.623 |
1 |
0 |
0 |
0.000 |
6 |
9 |
|
C |
16 |
6 |
5816 |
x |
C |
-x-1/2,y-1/2,-z |
3_445 |
22 |
8 |
5816 |
184.0 |
-1.0 |
0.529 |
1 |
0 |
0 |
0.000 |
7 |
10 |
|
B |
22 |
6 |
5740 |
◊ |
B |
-x,-y,z |
2_555 |
22 |
6 |
5740 |
176.8 |
-2.2 |
0.369 |
0 |
0 |
0 |
0.000 |
8 |
11 |
|
A |
17 |
6 |
5786 |
◊ |
D |
-x-1/2,y-1/2,-z-1 |
3_444 |
18 |
6 |
5801 |
171.8 |
0.2 |
0.725 |
1 |
2 |
0 |
0.000 |
9 |
12 |
|
[ZDC]C:303 |
12 |
1 |
329 |
◊ |
C |
x,y,z |
1_555 |
24 |
12 |
5816 |
157.5 |
-0.4 |
0.506 |
1 |
0 |
0 |
0.050 |
13 |
|
[ZDC]A:303 |
12 |
1 |
332 |
◊ |
A |
x,y,z |
1_555 |
23 |
12 |
5786 |
151.4 |
-0.7 |
0.465 |
1 |
0 |
0 |
0.050 |
14 |
|
[ZDC]B:302 |
12 |
1 |
329 |
◊ |
B |
x,y,z |
1_555 |
23 |
12 |
5740 |
150.3 |
-0.2 |
0.533 |
1 |
0 |
0 |
0.050 |
15 |
|
[ZDC]C:305 |
12 |
1 |
331 |
◊ |
D |
x,y,z |
1_555 |
22 |
11 |
5801 |
122.5 |
-0.6 |
0.449 |
1 |
0 |
0 |
0.050 |
Average: |
145.4 |
-0.5 |
0.488 |
1 |
0 |
0 |
0.050 |
10 |
16 |
|
D |
22 |
7 |
5801 |
◊ |
B |
-x,-y+1,z |
2_565 |
15 |
5 |
5740 |
146.5 |
-1.1 |
0.506 |
0 |
0 |
0 |
0.000 |
11 |
17 |
|
H |
20 |
6 |
756 |
◊ |
D |
-x,-y+1,z |
2_565 |
16 |
7 |
5801 |
144.8 |
0.4 |
0.713 |
3 |
1 |
0 |
0.008 |
12 |
18 |
|
A |
14 |
5 |
5786 |
x |
A |
-x-1/2,y-1/2,-z-1 |
3_444 |
14 |
5 |
5786 |
135.0 |
-0.7 |
0.556 |
2 |
0 |
0 |
0.000 |
13 |
19 |
|
H |
11 |
3 |
756 |
◊ |
H |
-x,-y+1,z |
2_565 |
11 |
3 |
756 |
105.5 |
-1.5 |
0.582 |
3 |
0 |
1 |
0.000 |
14 |
20 |
|
H |
9 |
3 |
756 |
◊ |
D |
x,y,z |
1_555 |
11 |
7 |
5801 |
82.4 |
-0.9 |
0.525 |
0 |
0 |
0 |
0.042 |
15 |
21 |
|
[ZDC]A:303 |
5 |
1 |
332 |
cf |
E |
x,y,z |
1_555 |
9 |
1 |
313 |
75.4 |
1.1 |
0.594 |
0 |
0 |
0 |
0.000 |
16 |
22 |
|
[ZDC]C:305 |
9 |
1 |
331 |
◊ |
H |
-x,-y+1,z |
2_565 |
12 |
3 |
756 |
71.2 |
1.3 |
0.769 |
0 |
0 |
0 |
0.000 |
17 |
23 |
|
[ZDC]B:302 |
5 |
1 |
329 |
cf |
F |
x,y,z |
1_555 |
5 |
1 |
263 |
70.1 |
0.6 |
0.703 |
0 |
0 |
0 |
0.000 |
18 |
24 |
|
A |
9 |
2 |
5786 |
◊ |
C |
-x-1/2,y-1/2,-z |
3_445 |
5 |
2 |
5816 |
57.6 |
1.2 |
0.782 |
0 |
0 |
0 |
0.000 |
19 |
25 |
|
[ZDC]C:305 |
5 |
1 |
331 |
cf |
H |
x,y,z |
1_555 |
10 |
3 |
756 |
52.8 |
0.8 |
0.712 |
0 |
0 |
0 |
0.000 |
20 |
26 |
|
E |
7 |
1 |
313 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
5786 |
52.7 |
-0.1 |
0.503 |
0 |
0 |
0 |
0.005 |
21 |
27 |
|
E |
5 |
1 |
313 |
◊ |
C |
-x-1/2,y-1/2,-z |
3_445 |
11 |
4 |
5816 |
52.2 |
-0.1 |
0.604 |
0 |
0 |
0 |
0.000 |
22 |
28 |
|
H |
2 |
1 |
756 |
◊ |
C |
-x,-y+1,z |
2_565 |
7 |
3 |
5816 |
48.6 |
0.8 |
0.790 |
1 |
0 |
0 |
0.000 |
23 |
29 |
|
F |
4 |
1 |
263 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
5740 |
41.5 |
-0.4 |
0.652 |
0 |
0 |
0 |
0.016 |
24 |
30 |
|
[ZDC]C:303 |
4 |
1 |
329 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
5801 |
36.6 |
0.6 |
0.669 |
0 |
0 |
0 |
0.000 |
31 |
|
[ZDC]B:302 |
4 |
1 |
329 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
5786 |
34.6 |
0.6 |
0.688 |
0 |
0 |
0 |
0.000 |
32 |
|
[ZDC]A:303 |
4 |
1 |
332 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
5740 |
34.2 |
0.6 |
0.676 |
0 |
0 |
0 |
0.000 |
Average: |
35.1 |
0.6 |
0.678 |
0 |
0 |
0 |
0.000 |
25 |
33 |
|
[NH2]H:8 |
1 |
1 |
117 |
cf |
H |
x,y,z |
1_555 |
6 |
4 |
756 |
31.3 |
0.4 |
0.847 |
0 |
0 |
0 |
0.000 |
26 |
34 |
|
[NH2]H:8 |
1 |
1 |
117 |
◊ |
D |
-x,-y+1,z |
2_565 |
9 |
4 |
5801 |
30.9 |
0.3 |
0.767 |
0 |
0 |
0 |
0.000 |
27 |
35 |
|
E |
2 |
1 |
313 |
◊ |
C |
x,y-1,z |
1_545 |
4 |
1 |
5816 |
30.0 |
0.2 |
0.649 |
0 |
0 |
0 |
0.000 |
28 |
36 |
|
[CA]C:301 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
5816 |
28.5 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.342 |
37 |
|
[CA]B:301 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
5740 |
28.4 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.342 |
38 |
|
[CA]A:302 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
5786 |
28.4 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.342 |
39 |
|
[CA]D:201 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
6 |
3 |
5801 |
26.4 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.342 |
Average: |
27.9 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.342 |
29 |
40 |
|
[ZDC]C:305 |
4 |
1 |
331 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
5816 |
28.0 |
0.5 |
0.667 |
0 |
0 |
0 |
0.000 |
30 |
41 |
|
[CA]A:304 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
6 |
6 |
5740 |
25.7 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.256 |
42 |
|
[CA]A:301 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
7 |
6 |
5786 |
25.6 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.256 |
43 |
|
[CA]C:302 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
7 |
6 |
5816 |
25.5 |
-6.0 |
0.000 |
0 |
0 |
0 |
0.256 |
44 |
|
[CA]C:304 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
7 |
6 |
5801 |
23.7 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.256 |
Average: |
25.1 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.256 |
31 |
45 |
|
[ZDC]C:303 |
4 |
1 |
329 |
◊ |
[CA]C:301 |
x,y,z |
1_555 |
1 |
1 |
85 |
25.0 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.167 |
46 |
|
[ZDC]B:302 |
4 |
1 |
329 |
◊ |
[CA]B:301 |
x,y,z |
1_555 |
1 |
1 |
85 |
24.2 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.167 |
47 |
|
[ZDC]A:303 |
3 |
1 |
332 |
◊ |
[CA]A:302 |
x,y,z |
1_555 |
1 |
1 |
85 |
23.8 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.167 |
48 |
|
[ZDC]C:305 |
3 |
1 |
331 |
◊ |
[CA]D:201 |
x,y,z |
1_555 |
1 |
1 |
85 |
19.7 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.167 |
Average: |
23.2 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.167 |
32 |
49 |
|
[ZDC]C:303 |
4 |
1 |
329 |
◊ |
[CA]C:302 |
x,y,z |
1_555 |
1 |
1 |
85 |
23.3 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.134 |
50 |
|
[ZDC]B:302 |
4 |
1 |
329 |
◊ |
[CA]A:304 |
x,y,z |
1_555 |
1 |
1 |
85 |
22.7 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.134 |
51 |
|
[ZDC]A:303 |
4 |
1 |
332 |
◊ |
[CA]A:301 |
x,y,z |
1_555 |
1 |
1 |
85 |
22.3 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.134 |
52 |
|
[ZDC]C:305 |
3 |
1 |
331 |
◊ |
[CA]C:304 |
x,y,z |
1_555 |
1 |
1 |
85 |
18.3 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.134 |
Average: |
21.6 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.134 |
33 |
53 |
|
[NH2]H:8 |
1 |
1 |
117 |
◊ |
[ZDC]C:305 |
-x,-y+1,z |
2_565 |
5 |
1 |
331 |
21.7 |
0.7 |
0.756 |
0 |
0 |
0 |
0.000 |
34 |
54 |
|
[ZDC]C:305 |
4 |
1 |
331 |
◊ |
D |
-x,-y+1,z |
2_565 |
3 |
1 |
5801 |
21.4 |
-0.2 |
0.290 |
0 |
0 |
0 |
0.001 |
35 |
55 |
|
[CA]C:302 |
1 |
1 |
85 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
5801 |
17.8 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.071 |
56 |
|
[CA]A:304 |
1 |
1 |
85 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
5786 |
17.3 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.071 |
57 |
|
[CA]A:301 |
1 |
1 |
85 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
5740 |
17.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.071 |
58 |
|
[CA]C:304 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
5816 |
16.2 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.071 |
Average: |
17.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.071 |
36 |
59 |
|
A |
5 |
3 |
5786 |
◊ |
C |
x,y-1,z |
1_545 |
3 |
2 |
5816 |
14.8 |
0.1 |
0.652 |
0 |
0 |
0 |
0.000 |
37 |
60 |
|
[NH2]H:8 |
1 |
1 |
117 |
◊ |
H |
-x,-y+1,z |
2_565 |
3 |
2 |
756 |
10.5 |
0.1 |
0.841 |
0 |
0 |
0 |
0.000 |
38 |
61 |
|
[CA]C:304 |
1 |
1 |
85 |
◊ |
H |
-x,-y+1,z |
2_565 |
2 |
1 |
756 |
9.1 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.006 |
39 |
62 |
|
[CA]A:302 |
1 |
1 |
85 |
f |
[CA]A:301 |
x,y,z |
1_555 |
1 |
1 |
85 |
7.2 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.093 |
40 |
63 |
|
[CA]B:301 |
1 |
1 |
85 |
f |
[CA]A:304 |
x,y,z |
1_555 |
1 |
1 |
85 |
7.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.091 |
41 |
64 |
|
[CA]C:302 |
1 |
1 |
85 |
f |
[CA]C:301 |
x,y,z |
1_555 |
1 |
1 |
85 |
7.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.090 |
42 |
65 |
|
[CA]D:201 |
1 |
1 |
85 |
f |
[CA]C:304 |
x,y,z |
1_555 |
1 |
1 |
85 |
6.2 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.085 |
43 |
66 |
|
[NH2]H:8 |
1 |
1 |
117 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
5801 |
5.0 |
-0.0 |
0.512 |
0 |
0 |
0 |
0.002 |
44 |
67 |
|
[NH2]H:8 |
1 |
1 |
117 |
◊ |
[CA]D:201 |
-x,-y+1,z |
2_565 |
1 |
1 |
85 |
4.9 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.006 |
45 |
68 |
|
A |
1 |
1 |
5786 |
◊ |
D |
-x-1/2,y-1/2,-z |
3_445 |
3 |
1 |
5801 |
4.9 |
0.1 |
0.684 |
0 |
0 |
0 |
0.000 |
46 |
69 |
|
B |
2 |
1 |
5740 |
◊ |
D |
x,y-1,z |
1_545 |
1 |
1 |
5801 |
4.0 |
0.1 |
0.645 |
0 |
0 |
0 |
0.000 |
47 |
70 |
|
[CA]D:201 |
1 |
1 |
85 |
◊ |
H |
-x,-y+1,z |
2_565 |
1 |
1 |
756 |
1.3 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.001 |
|