## |
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 |
297 |
75 |
21387 |
◊ |
A |
x,y,z |
1_555 |
316 |
84 |
29808 |
2864.1 |
-23.4 |
0.259 |
30 |
4 |
0 |
0.713 |
2 |
|
D |
294 |
76 |
21488 |
◊ |
C |
x,y,z |
1_555 |
318 |
85 |
29934 |
2845.0 |
-25.0 |
0.186 |
33 |
4 |
0 |
0.713 |
Average: |
2854.5 |
-24.2 |
0.222 |
32 |
4 |
0 |
0.713 |
2 |
3 |
|
T |
149 |
18 |
5601 |
◊ |
A |
x,y,z |
1_555 |
164 |
57 |
29808 |
1361.1 |
-7.4 |
0.718 |
9 |
0 |
0 |
0.403 |
4 |
|
E |
139 |
19 |
5589 |
◊ |
C |
x,y,z |
1_555 |
152 |
52 |
29934 |
1228.8 |
-9.5 |
0.651 |
10 |
0 |
0 |
0.403 |
Average: |
1295.0 |
-8.4 |
0.685 |
10 |
0 |
0 |
0.403 |
3 |
5 |
|
P |
97 |
19 |
4635 |
◊ |
T |
x,y,z |
1_555 |
98 |
20 |
5601 |
929.8 |
-11.1 |
0.671 |
60 |
0 |
0 |
1.000 |
6 |
|
F |
90 |
19 |
4566 |
◊ |
E |
x,y,z |
1_555 |
94 |
21 |
5589 |
910.1 |
-11.1 |
0.675 |
58 |
0 |
0 |
1.000 |
Average: |
919.9 |
-11.1 |
0.673 |
59 |
0 |
0 |
1.000 |
4 |
7 |
|
P |
98 |
15 |
4635 |
◊ |
A |
x,y,z |
1_555 |
110 |
32 |
29808 |
901.8 |
-11.0 |
0.484 |
11 |
0 |
0 |
0.526 |
8 |
|
F |
91 |
14 |
4566 |
◊ |
C |
x,y,z |
1_555 |
108 |
31 |
29934 |
876.6 |
-11.9 |
0.420 |
12 |
0 |
0 |
0.526 |
Average: |
889.2 |
-11.4 |
0.452 |
12 |
0 |
0 |
0.526 |
5 |
9 |
|
C |
66 |
16 |
29934 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
69 |
18 |
29808 |
593.5 |
-2.8 |
0.587 |
6 |
0 |
0 |
0.000 |
6 |
10 |
|
D |
60 |
14 |
21488 |
◊ |
B |
-x,y-1/2,-z+1 |
2_546 |
65 |
19 |
21387 |
560.1 |
0.2 |
0.730 |
6 |
8 |
0 |
0.000 |
7 |
11 |
|
C |
45 |
10 |
29934 |
◊ |
A |
-x-1,y-1/2,-z+1 |
2_446 |
44 |
12 |
29808 |
423.9 |
-2.4 |
0.524 |
5 |
0 |
0 |
0.000 |
8 |
12 |
|
[DDS]C:601 |
28 |
1 |
579 |
f |
C |
x,y,z |
1_555 |
50 |
18 |
29934 |
337.1 |
0.9 |
0.530 |
8 |
0 |
0 |
0.082 |
13 |
|
[DDS]A:603 |
28 |
1 |
571 |
f |
A |
x,y,z |
1_555 |
45 |
18 |
29808 |
331.2 |
0.5 |
0.536 |
6 |
0 |
0 |
0.082 |
Average: |
334.1 |
0.7 |
0.533 |
7 |
0 |
0 |
0.082 |
9 |
14 |
|
[SUC]B:501 |
20 |
1 |
463 |
◊ |
B |
x,y,z |
1_555 |
35 |
12 |
21387 |
273.6 |
3.8 |
0.661 |
5 |
0 |
0 |
0.000 |
10 |
15 |
|
B |
32 |
9 |
21387 |
◊ |
C |
x,y,z |
1_555 |
32 |
14 |
29934 |
266.9 |
-2.6 |
0.369 |
2 |
0 |
0 |
0.000 |
11 |
16 |
|
[SUC]D:501 |
19 |
1 |
462 |
◊ |
D |
x,y,z |
1_555 |
37 |
13 |
21488 |
261.0 |
3.2 |
0.631 |
6 |
0 |
0 |
0.000 |
12 |
17 |
|
[MRG]P:817 |
25 |
1 |
569 |
cf |
P |
x,y,z |
1_555 |
31 |
2 |
4635 |
258.4 |
5.1 |
0.857 |
0 |
0 |
0 |
0.000 |
18 |
|
[MRG]F:817 |
25 |
1 |
562 |
cf |
F |
x,y,z |
1_555 |
29 |
2 |
4566 |
258.0 |
5.7 |
0.849 |
0 |
0 |
0 |
0.000 |
Average: |
258.2 |
5.4 |
0.853 |
0 |
0 |
0 |
0.000 |
13 |
19 |
|
D |
28 |
10 |
21488 |
◊ |
A |
-x,y-1/2,-z+1 |
2_546 |
36 |
17 |
29808 |
253.8 |
2.5 |
0.842 |
6 |
3 |
0 |
0.000 |
14 |
20 |
|
B |
22 |
9 |
21387 |
◊ |
A |
-x,y-1/2,-z+1 |
2_546 |
19 |
8 |
29808 |
151.2 |
0.3 |
0.684 |
1 |
2 |
0 |
0.000 |
15 |
21 |
|
[EDO]B:503 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
22 |
9 |
21387 |
123.5 |
3.6 |
0.506 |
4 |
0 |
0 |
0.000 |
16 |
22 |
|
[EDO]D:502 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
23 |
9 |
21488 |
119.5 |
3.6 |
0.465 |
4 |
0 |
0 |
0.000 |
17 |
23 |
|
[MRG]F:817 |
8 |
1 |
562 |
◊ |
C |
x,y,z |
1_555 |
12 |
7 |
29934 |
113.0 |
-2.7 |
0.140 |
0 |
0 |
0 |
0.091 |
24 |
|
[MRG]P:817 |
10 |
1 |
569 |
◊ |
A |
x,y,z |
1_555 |
14 |
8 |
29808 |
112.6 |
-3.0 |
0.155 |
0 |
0 |
0 |
0.091 |
Average: |
112.8 |
-2.9 |
0.148 |
0 |
0 |
0 |
0.091 |
18 |
25 |
|
[SO4]B:502 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
23 |
8 |
21387 |
112.0 |
-14.5 |
0.774 |
0 |
0 |
0 |
0.180 |
19 |
26 |
|
[DDS]C:601 |
17 |
1 |
579 |
◊ |
F |
x,y,z |
1_555 |
14 |
1 |
4566 |
98.4 |
2.8 |
0.701 |
0 |
0 |
0 |
0.000 |
27 |
|
[DDS]A:603 |
17 |
1 |
571 |
◊ |
P |
x,y,z |
1_555 |
12 |
1 |
4635 |
93.8 |
2.8 |
0.698 |
0 |
0 |
0 |
0.000 |
Average: |
96.1 |
2.8 |
0.700 |
0 |
0 |
0 |
0.000 |
20 |
28 |
|
[MRG]P:817 |
8 |
1 |
569 |
◊ |
T |
x,y,z |
1_555 |
13 |
3 |
5601 |
97.7 |
-0.3 |
0.525 |
4 |
0 |
0 |
0.078 |
29 |
|
[MRG]F:817 |
8 |
1 |
562 |
◊ |
E |
x,y,z |
1_555 |
13 |
3 |
5589 |
91.4 |
-0.6 |
0.508 |
5 |
0 |
0 |
0.078 |
Average: |
94.5 |
-0.4 |
0.517 |
5 |
0 |
0 |
0.078 |
21 |
30 |
|
[EDO]D:503 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
14 |
7 |
21488 |
93.1 |
2.7 |
0.478 |
2 |
0 |
0 |
0.000 |
22 |
31 |
|
F |
13 |
3 |
4566 |
◊ |
D |
x,y,z |
1_555 |
12 |
5 |
21488 |
84.5 |
-2.8 |
0.432 |
0 |
0 |
0 |
0.022 |
32 |
|
P |
12 |
3 |
4635 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
21387 |
84.1 |
-2.9 |
0.396 |
1 |
0 |
0 |
0.022 |
Average: |
84.3 |
-2.8 |
0.414 |
1 |
0 |
0 |
0.022 |
23 |
33 |
|
E |
11 |
5 |
5589 |
◊ |
D |
x,y,z |
1_555 |
8 |
6 |
21488 |
80.3 |
-2.3 |
0.368 |
3 |
0 |
0 |
0.028 |
34 |
|
T |
6 |
4 |
5601 |
◊ |
B |
x,y,z |
1_555 |
9 |
6 |
21387 |
56.2 |
-1.9 |
0.332 |
1 |
0 |
0 |
0.028 |
Average: |
68.2 |
-2.1 |
0.350 |
2 |
0 |
0 |
0.028 |
24 |
35 |
|
[EDO]D:503 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
29934 |
76.3 |
1.0 |
0.180 |
1 |
0 |
0 |
0.000 |
25 |
36 |
|
[EDO]T:801 |
4 |
1 |
183 |
◊ |
T |
x,y,z |
1_555 |
11 |
4 |
5601 |
73.2 |
0.9 |
0.705 |
2 |
0 |
0 |
0.000 |
26 |
37 |
|
[DDS]A:603 |
8 |
1 |
571 |
◊ |
T |
x,y,z |
1_555 |
11 |
2 |
5601 |
72.5 |
0.4 |
0.560 |
1 |
0 |
0 |
0.007 |
38 |
|
[DDS]C:601 |
7 |
1 |
579 |
◊ |
E |
x,y,z |
1_555 |
11 |
2 |
5589 |
71.0 |
0.2 |
0.560 |
1 |
0 |
0 |
0.007 |
Average: |
71.7 |
0.3 |
0.560 |
1 |
0 |
0 |
0.007 |
27 |
39 |
|
[MG]A:602 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
11 |
9 |
29808 |
56.3 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.272 |
40 |
|
[MG]C:603 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
8 |
7 |
29934 |
53.6 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.272 |
Average: |
55.0 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.272 |
28 |
41 |
|
[SO4]B:502 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
29808 |
52.4 |
-7.2 |
0.509 |
1 |
0 |
0 |
0.094 |
29 |
42 |
|
[EDO]T:801 |
3 |
1 |
183 |
f |
P |
x,y,z |
1_555 |
9 |
5 |
4635 |
42.1 |
0.5 |
0.788 |
2 |
0 |
0 |
0.011 |
30 |
43 |
|
F |
6 |
2 |
4566 |
◊ |
T |
x,y-1,z |
1_545 |
7 |
1 |
5601 |
41.3 |
-0.1 |
0.586 |
0 |
0 |
0 |
0.000 |
31 |
44 |
|
[MG]C:602 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
29934 |
36.2 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.169 |
45 |
|
[MG]A:601 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
6 |
29808 |
35.4 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.169 |
Average: |
35.8 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.169 |
32 |
46 |
|
[DDS]A:603 |
4 |
1 |
571 |
f |
[MG]A:601 |
x,y,z |
1_555 |
1 |
1 |
98 |
33.1 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.148 |
47 |
|
[DDS]C:601 |
4 |
1 |
579 |
f |
[MG]C:602 |
x,y,z |
1_555 |
1 |
1 |
98 |
32.2 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.148 |
Average: |
32.6 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.148 |
33 |
48 |
|
F |
6 |
2 |
4566 |
◊ |
A |
x,y-1,z |
1_545 |
5 |
3 |
29808 |
24.8 |
-0.5 |
0.577 |
0 |
0 |
0 |
0.000 |
34 |
49 |
|
D |
5 |
4 |
21488 |
◊ |
A |
x,y-1,z |
1_545 |
4 |
2 |
29808 |
24.0 |
0.4 |
0.620 |
0 |
0 |
0 |
0.000 |
35 |
50 |
|
[EDO]B:503 |
2 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
3 |
1 |
29934 |
22.4 |
0.8 |
0.906 |
0 |
0 |
0 |
0.000 |
36 |
51 |
|
[SUC]D:501 |
1 |
1 |
462 |
f |
F |
x,y,z |
1_555 |
1 |
1 |
4566 |
18.9 |
-1.4 |
0.192 |
0 |
0 |
0 |
0.044 |
37 |
52 |
|
[MG]A:602 |
1 |
1 |
98 |
◊ |
T |
x,y,z |
1_555 |
1 |
1 |
5601 |
11.3 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.050 |
53 |
|
[MG]C:603 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
5589 |
3.8 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.050 |
Average: |
7.6 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.050 |
38 |
54 |
|
[SUC]B:501 |
1 |
1 |
463 |
f |
P |
x,y,z |
1_555 |
1 |
1 |
4635 |
2.4 |
-0.2 |
0.226 |
0 |
0 |
0 |
0.006 |
|