## |
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 |
|
D |
305 |
78 |
11205 |
◊ |
C |
x,y,z |
1_555 |
296 |
75 |
10917 |
3009.0 |
-49.4 |
0.045 |
24 |
8 |
0 |
0.716 |
2 |
|
B |
311 |
79 |
11159 |
◊ |
A |
x,y,z |
1_555 |
305 |
77 |
11084 |
2965.7 |
-47.2 |
0.035 |
26 |
13 |
0 |
0.716 |
Average: |
2987.3 |
-48.3 |
0.040 |
25 |
11 |
0 |
0.716 |
2 |
3 |
|
D |
76 |
20 |
11205 |
◊ |
B |
x-1,y,z |
1_455 |
66 |
14 |
11159 |
548.0 |
-3.7 |
0.706 |
5 |
0 |
0 |
0.000 |
3 |
4 |
|
C |
37 |
10 |
10917 |
◊ |
A |
x-1,y+1,z |
1_465 |
46 |
15 |
11084 |
389.2 |
-4.4 |
0.458 |
2 |
0 |
0 |
0.000 |
4 |
5 |
|
D |
37 |
8 |
11205 |
◊ |
A |
x,y,z |
1_555 |
34 |
8 |
11084 |
305.9 |
-2.9 |
0.537 |
2 |
0 |
0 |
0.000 |
5 |
6 |
|
B |
24 |
8 |
11159 |
◊ |
D |
x,y-1,z+1 |
1_546 |
26 |
8 |
11205 |
248.2 |
-1.6 |
0.596 |
2 |
3 |
0 |
0.000 |
6 |
7 |
|
[PWM]C:305 |
12 |
1 |
296 |
◊ |
C |
x,y,z |
1_555 |
20 |
5 |
10917 |
130.7 |
2.9 |
0.146 |
1 |
0 |
0 |
0.000 |
8 |
|
[PWM]B:305 |
12 |
1 |
297 |
◊ |
A |
x,y,z |
1_555 |
17 |
5 |
11084 |
127.5 |
2.8 |
0.102 |
1 |
0 |
0 |
0.000 |
9 |
|
[PWM]A:303 |
12 |
1 |
299 |
◊ |
B |
x,y,z |
1_555 |
17 |
5 |
11159 |
125.4 |
2.8 |
0.112 |
1 |
0 |
0 |
0.000 |
Average: |
127.9 |
2.8 |
0.120 |
1 |
0 |
0 |
0.000 |
7 |
10 |
|
C |
14 |
10 |
10917 |
◊ |
B |
x-1,y,z |
1_455 |
11 |
3 |
11159 |
125.1 |
-1.2 |
0.303 |
1 |
0 |
0 |
0.000 |
11 |
|
D |
9 |
2 |
11205 |
◊ |
A |
x-1,y,z |
1_455 |
13 |
8 |
11084 |
118.3 |
-0.9 |
0.291 |
1 |
0 |
0 |
0.000 |
Average: |
121.7 |
-1.0 |
0.297 |
1 |
0 |
0 |
0.000 |
8 |
12 |
|
[PWM]D:501 |
12 |
1 |
298 |
◊ |
D |
x,y,z |
1_555 |
15 |
5 |
11205 |
124.5 |
2.8 |
0.110 |
1 |
0 |
0 |
0.000 |
9 |
13 |
|
[PWM]A:303 |
12 |
1 |
299 |
f |
A |
x,y,z |
1_555 |
20 |
5 |
11084 |
118.1 |
1.9 |
0.049 |
2 |
0 |
0 |
0.000 |
14 |
|
[PWM]C:305 |
12 |
1 |
296 |
f |
D |
x,y,z |
1_555 |
20 |
5 |
11205 |
117.9 |
2.0 |
0.068 |
2 |
0 |
0 |
0.000 |
15 |
|
[PWM]B:305 |
12 |
1 |
297 |
f |
B |
x,y,z |
1_555 |
20 |
5 |
11159 |
117.4 |
1.9 |
0.049 |
2 |
0 |
0 |
0.000 |
16 |
|
[PWM]D:501 |
12 |
1 |
298 |
f |
C |
x,y,z |
1_555 |
21 |
5 |
10917 |
115.2 |
1.9 |
0.056 |
2 |
0 |
0 |
0.000 |
Average: |
117.2 |
1.9 |
0.056 |
2 |
0 |
0 |
0.000 |
10 |
17 |
|
D |
12 |
5 |
11205 |
◊ |
A |
x-1,y+1,z-1 |
1_464 |
14 |
7 |
11084 |
110.6 |
-2.0 |
0.372 |
1 |
0 |
0 |
0.000 |
11 |
18 |
|
B |
13 |
3 |
11159 |
◊ |
A |
x-1,y,z |
1_455 |
13 |
3 |
11084 |
107.4 |
-1.6 |
0.435 |
1 |
0 |
0 |
0.000 |
12 |
19 |
|
[EDO]C:306 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
15 |
10 |
11205 |
103.3 |
3.3 |
0.527 |
2 |
0 |
0 |
0.000 |
13 |
20 |
|
[EDO]C:304 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
15 |
10 |
10917 |
102.5 |
3.1 |
0.516 |
1 |
0 |
0 |
0.000 |
14 |
21 |
|
[EDO]A:304 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
15 |
10 |
11084 |
100.9 |
3.2 |
0.525 |
2 |
0 |
0 |
0.000 |
15 |
22 |
|
[EDO]A:305 |
4 |
1 |
182 |
◊ |
B |
x,y,z |
1_555 |
12 |
8 |
11159 |
100.1 |
3.1 |
0.496 |
2 |
0 |
0 |
0.000 |
16 |
23 |
|
[EDO]C:301 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
10917 |
99.6 |
3.5 |
0.572 |
3 |
0 |
0 |
0.000 |
17 |
24 |
|
[EDO]B:302 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
16 |
5 |
11159 |
91.1 |
2.3 |
0.309 |
4 |
0 |
0 |
0.000 |
18 |
25 |
|
[CL]B:301 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
8 |
11159 |
56.9 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.083 |
19 |
26 |
|
[MG]B:303 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
11159 |
55.1 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.327 |
27 |
|
[MG]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
14 |
7 |
11084 |
51.3 |
-7.5 |
0.000 |
0 |
0 |
0 |
0.327 |
28 |
|
[MG]C:303 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
13 |
7 |
10917 |
48.1 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.327 |
29 |
|
[MG]D:502 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
11 |
7 |
11205 |
48.0 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.327 |
30 |
|
[MG]C:302 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
7 |
6 |
10917 |
47.2 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.327 |
31 |
|
[MG]D:503 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
6 |
5 |
11205 |
47.2 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.327 |
Average: |
49.5 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.327 |
20 |
32 |
|
B |
7 |
1 |
11159 |
x |
B |
x-1,y,z |
1_455 |
8 |
2 |
11159 |
54.2 |
-0.0 |
0.656 |
0 |
0 |
0 |
0.000 |
21 |
33 |
|
[MG]B:304 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
11159 |
47.7 |
-6.2 |
0.000 |
0 |
0 |
0 |
0.065 |
22 |
34 |
|
[MG]A:302 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
6 |
11084 |
47.3 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.081 |
23 |
35 |
|
D |
6 |
2 |
11205 |
x |
D |
x,y-1,z |
1_545 |
6 |
2 |
11205 |
44.1 |
-0.3 |
0.599 |
0 |
0 |
0 |
0.000 |
24 |
36 |
|
[EDO]A:304 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
6 |
2 |
11159 |
41.3 |
0.8 |
0.893 |
2 |
0 |
0 |
0.000 |
37 |
|
[EDO]C:306 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
10917 |
40.5 |
0.9 |
0.924 |
2 |
0 |
0 |
0.000 |
Average: |
40.9 |
0.8 |
0.908 |
2 |
0 |
0 |
0.001 |
25 |
38 |
|
[EDO]A:305 |
3 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
6 |
2 |
11084 |
40.6 |
0.8 |
0.894 |
2 |
0 |
0 |
0.000 |
26 |
39 |
|
[EDO]C:304 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
6 |
2 |
11205 |
39.4 |
0.8 |
0.900 |
2 |
0 |
0 |
0.001 |
27 |
40 |
|
A |
5 |
2 |
11084 |
◊ |
B |
x,y-1,z |
1_545 |
1 |
1 |
11159 |
38.5 |
-0.8 |
0.121 |
0 |
0 |
0 |
0.000 |
28 |
41 |
|
C |
1 |
1 |
10917 |
◊ |
B |
x,y,z-1 |
1_554 |
4 |
1 |
11159 |
32.5 |
-1.0 |
0.131 |
0 |
0 |
0 |
0.000 |
29 |
42 |
|
D |
4 |
3 |
11205 |
◊ |
C |
x,y-1,z |
1_545 |
5 |
4 |
10917 |
32.4 |
-0.6 |
0.431 |
0 |
0 |
0 |
0.000 |
30 |
43 |
|
[MG]C:303 |
1 |
1 |
98 |
f |
[MG]C:302 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.1 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.061 |
31 |
44 |
|
[MG]D:503 |
1 |
1 |
98 |
f |
[MG]D:502 |
x,y,z |
1_555 |
1 |
1 |
98 |
25.7 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.060 |
32 |
45 |
|
[CL]B:301 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
7 |
1 |
11084 |
24.1 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.029 |
33 |
46 |
|
[MG]A:302 |
1 |
1 |
98 |
f |
[MG]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
20.5 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.043 |
34 |
47 |
|
A |
4 |
2 |
11084 |
◊ |
B |
x-1,y,z |
1_455 |
4 |
2 |
11159 |
17.2 |
0.4 |
0.795 |
0 |
0 |
0 |
0.000 |
35 |
48 |
|
D |
2 |
1 |
11205 |
◊ |
B |
x,y,z-1 |
1_554 |
4 |
2 |
11159 |
15.7 |
-0.4 |
0.401 |
0 |
0 |
0 |
0.000 |
36 |
49 |
|
C |
2 |
1 |
10917 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
11084 |
6.1 |
-0.0 |
0.601 |
0 |
0 |
0 |
0.000 |
37 |
50 |
|
[MG]B:304 |
1 |
1 |
98 |
f |
[MG]B:303 |
x,y,z |
1_555 |
1 |
1 |
98 |
6.0 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.013 |
|