## |
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 |
100 |
32 |
19603 |
◊ |
B |
x,y,z |
1_555 |
102 |
32 |
19585 |
921.5 |
-6.3 |
0.417 |
12 |
8 |
0 |
0.000 |
2 |
2 |
|
B |
77 |
28 |
19585 |
◊ |
A |
x,y,z |
1_555 |
89 |
26 |
19492 |
738.0 |
-4.2 |
0.498 |
9 |
4 |
0 |
0.000 |
3 |
3 |
|
[9PW]C:604 |
42 |
1 |
979 |
f |
C |
x,y,z |
1_555 |
72 |
22 |
19603 |
501.9 |
1.2 |
0.443 |
10 |
0 |
0 |
0.000 |
4 |
4 |
|
B |
54 |
18 |
19585 |
x |
A |
-x+2,y-1/2,-z+1/2 |
3_745 |
53 |
14 |
19492 |
475.6 |
-4.0 |
0.395 |
4 |
2 |
0 |
0.000 |
5 |
|
B |
54 |
15 |
19585 |
x |
A |
-x+3,y-1/2,-z+1/2 |
3_845 |
47 |
17 |
19492 |
470.7 |
-5.0 |
0.276 |
3 |
2 |
0 |
0.000 |
6 |
|
C |
49 |
14 |
19603 |
x |
C |
x-1/2,-y+1/2,-z+1 |
4_456 |
44 |
16 |
19603 |
424.8 |
-5.3 |
0.207 |
4 |
2 |
0 |
0.000 |
Average: |
457.0 |
-4.8 |
0.293 |
4 |
2 |
0 |
0.000 |
5 |
7 |
|
C |
48 |
13 |
19603 |
◊ |
A |
x,y,z |
1_555 |
48 |
16 |
19492 |
387.3 |
0.4 |
0.722 |
3 |
6 |
0 |
0.000 |
6 |
8 |
|
C |
28 |
9 |
19603 |
x |
C |
x-1,y,z |
1_455 |
31 |
9 |
19603 |
266.5 |
-2.4 |
0.361 |
3 |
0 |
0 |
0.000 |
9 |
|
B |
28 |
8 |
19585 |
x |
B |
x-1,y,z |
1_455 |
31 |
9 |
19585 |
266.3 |
-2.2 |
0.389 |
0 |
0 |
0 |
0.000 |
10 |
|
A |
31 |
9 |
19492 |
x |
A |
x-1,y,z |
1_455 |
29 |
9 |
19492 |
243.8 |
-2.5 |
0.373 |
1 |
0 |
0 |
0.000 |
Average: |
258.8 |
-2.3 |
0.374 |
1 |
0 |
0 |
0.000 |
7 |
11 |
|
A |
18 |
9 |
19492 |
◊ |
C |
-x+5/2,-y,z-1/2 |
2_754 |
21 |
7 |
19603 |
199.3 |
-2.5 |
0.276 |
1 |
0 |
0 |
0.000 |
8 |
12 |
|
[EDO]B:606 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
20 |
8 |
19585 |
132.0 |
3.4 |
0.472 |
1 |
0 |
0 |
0.000 |
9 |
13 |
|
[EDO]B:613 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
22 |
9 |
19585 |
120.7 |
3.6 |
0.661 |
2 |
0 |
0 |
0.000 |
10 |
14 |
|
[BGC]C:601 |
10 |
1 |
307 |
f |
C |
x,y,z |
1_555 |
18 |
7 |
19603 |
118.1 |
1.7 |
0.351 |
0 |
0 |
0 |
0.000 |
11 |
15 |
|
[EDO]C:617 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
20 |
8 |
19603 |
116.1 |
2.7 |
0.448 |
1 |
0 |
0 |
0.000 |
12 |
16 |
|
[EDO]C:607 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
22 |
9 |
19603 |
115.9 |
3.3 |
0.476 |
1 |
0 |
0 |
0.000 |
13 |
17 |
|
[BGC]C:602 |
9 |
1 |
293 |
f |
C |
x,y,z |
1_555 |
23 |
8 |
19603 |
115.8 |
1.3 |
0.324 |
5 |
0 |
0 |
0.000 |
14 |
18 |
|
[BGC]C:603 |
9 |
1 |
294 |
f |
C |
x,y,z |
1_555 |
17 |
7 |
19603 |
111.6 |
2.2 |
0.368 |
2 |
0 |
0 |
0.000 |
15 |
19 |
|
[EDO]B:612 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
25 |
7 |
19585 |
111.0 |
3.6 |
0.486 |
1 |
0 |
0 |
0.000 |
16 |
20 |
|
[EDO]C:610 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
14 |
7 |
19603 |
109.4 |
3.0 |
0.479 |
3 |
0 |
0 |
0.000 |
17 |
21 |
|
[EDO]C:612 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
21 |
7 |
19603 |
107.9 |
3.4 |
0.449 |
3 |
0 |
0 |
0.000 |
18 |
22 |
|
[EDO]A:603 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
19492 |
107.3 |
3.2 |
0.512 |
2 |
0 |
0 |
0.000 |
19 |
23 |
|
[EDO]C:614 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
18 |
6 |
19603 |
106.3 |
1.5 |
0.303 |
3 |
0 |
0 |
0.000 |
20 |
24 |
|
[EDO]B:610 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
19585 |
106.3 |
3.2 |
0.462 |
2 |
0 |
0 |
0.000 |
21 |
25 |
|
[EDO]B:607 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
16 |
6 |
19585 |
105.1 |
2.4 |
0.357 |
3 |
0 |
0 |
0.000 |
22 |
26 |
|
[EDO]A:606 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
19492 |
104.3 |
3.9 |
0.642 |
5 |
0 |
0 |
0.000 |
23 |
27 |
|
[EDO]B:609 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
19585 |
104.3 |
3.3 |
0.479 |
0 |
0 |
0 |
0.000 |
24 |
28 |
|
[EDO]A:607 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
19 |
8 |
19492 |
102.9 |
3.6 |
0.680 |
4 |
0 |
0 |
0.000 |
25 |
29 |
|
[EDO]C:615 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
19 |
7 |
19603 |
101.6 |
3.4 |
0.510 |
4 |
0 |
0 |
0.000 |
26 |
30 |
|
[EDO]C:611 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
15 |
5 |
19603 |
100.0 |
3.0 |
0.489 |
2 |
0 |
0 |
0.000 |
27 |
31 |
|
[EDO]B:601 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
16 |
8 |
19585 |
99.0 |
3.0 |
0.456 |
2 |
0 |
0 |
0.000 |
28 |
32 |
|
[EDO]B:603 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
13 |
8 |
19585 |
98.4 |
3.8 |
0.588 |
0 |
0 |
0 |
0.000 |
29 |
33 |
|
[EDO]B:608 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
19585 |
98.3 |
2.8 |
0.488 |
3 |
0 |
0 |
0.000 |
30 |
34 |
|
[EDO]B:611 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
18 |
7 |
19585 |
98.1 |
3.0 |
0.510 |
1 |
0 |
0 |
0.000 |
31 |
35 |
|
[EDO]A:602 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
18 |
12 |
19492 |
96.9 |
2.4 |
0.272 |
2 |
0 |
0 |
0.000 |
32 |
36 |
|
[EDO]A:608 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
18 |
6 |
19492 |
95.9 |
2.3 |
0.277 |
2 |
0 |
0 |
0.000 |
33 |
37 |
|
[EDO]A:604 |
4 |
1 |
187 |
◊ |
A |
x,y,z |
1_555 |
17 |
6 |
19492 |
95.8 |
2.8 |
0.435 |
1 |
0 |
0 |
0.000 |
34 |
38 |
|
B |
13 |
5 |
19585 |
◊ |
C |
-x+2,y-1/2,-z+1/2 |
3_745 |
11 |
3 |
19603 |
95.5 |
-0.8 |
0.385 |
0 |
0 |
0 |
0.000 |
35 |
39 |
|
[EDO]B:605 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
14 |
6 |
19585 |
93.4 |
2.4 |
0.406 |
1 |
0 |
0 |
0.000 |
36 |
40 |
|
[SO4]B:617 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
19585 |
92.0 |
-13.6 |
0.781 |
3 |
0 |
0 |
0.000 |
37 |
41 |
|
[EDO]B:615 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
17 |
5 |
19585 |
91.4 |
2.1 |
0.419 |
1 |
0 |
0 |
0.000 |
38 |
42 |
|
[EDO]B:614 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
15 |
9 |
19585 |
89.7 |
2.8 |
0.305 |
2 |
0 |
0 |
0.000 |
39 |
43 |
|
B |
7 |
2 |
19585 |
◊ |
C |
-x+3,y-1/2,-z+1/2 |
3_845 |
15 |
3 |
19603 |
89.7 |
-0.3 |
0.352 |
1 |
0 |
0 |
0.000 |
40 |
44 |
|
[SO4]A:611 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
19492 |
88.2 |
-13.6 |
0.670 |
4 |
0 |
0 |
0.125 |
41 |
45 |
|
[EDO]C:609 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
16 |
9 |
19603 |
86.7 |
1.8 |
0.260 |
1 |
0 |
0 |
0.000 |
42 |
46 |
|
[SO4]A:612 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
4 |
19492 |
85.6 |
-10.7 |
0.885 |
2 |
0 |
0 |
0.094 |
43 |
47 |
|
[EDO]C:606 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
14 |
5 |
19603 |
85.5 |
2.4 |
0.300 |
4 |
0 |
0 |
0.000 |
44 |
48 |
|
[SO4]B:618 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
19585 |
84.3 |
-9.4 |
0.946 |
2 |
0 |
0 |
0.000 |
45 |
49 |
|
[EDO]C:605 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
19603 |
83.6 |
2.1 |
0.259 |
1 |
0 |
0 |
0.000 |
46 |
50 |
|
[EDO]C:608 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
19603 |
81.5 |
2.4 |
0.282 |
1 |
0 |
0 |
0.000 |
47 |
51 |
|
[EDO]B:604 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
15 |
5 |
19585 |
81.0 |
1.8 |
0.226 |
1 |
0 |
0 |
0.000 |
48 |
52 |
|
[EDO]A:601 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
19492 |
79.8 |
1.9 |
0.245 |
1 |
0 |
0 |
0.000 |
49 |
53 |
|
[EDO]B:616 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
19585 |
79.8 |
2.6 |
0.316 |
2 |
0 |
0 |
0.000 |
50 |
54 |
|
[EDO]B:602 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
19585 |
76.9 |
2.0 |
0.259 |
0 |
0 |
0 |
0.000 |
51 |
55 |
|
[EDO]C:616 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
4 |
19603 |
76.2 |
2.7 |
0.304 |
0 |
0 |
0 |
0.000 |
52 |
56 |
|
[EDO]A:609 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
19492 |
75.3 |
1.0 |
0.617 |
3 |
0 |
0 |
0.003 |
53 |
57 |
|
A |
10 |
5 |
19492 |
x |
A |
x-1/2,-y+1/2,-z |
4_455 |
8 |
3 |
19492 |
73.3 |
-0.4 |
0.529 |
0 |
0 |
0 |
0.000 |
54 |
58 |
|
[EDO]A:610 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
19492 |
72.3 |
0.9 |
0.623 |
3 |
0 |
0 |
0.003 |
55 |
59 |
|
[EDO]A:605 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
19492 |
69.9 |
1.8 |
0.873 |
2 |
0 |
0 |
0.000 |
56 |
60 |
|
[BGC]C:602 |
7 |
1 |
293 |
cf |
[BGC]C:601 |
x,y,z |
1_555 |
5 |
1 |
307 |
59.6 |
1.2 |
0.144 |
0 |
0 |
0 |
0.000 |
57 |
61 |
|
[BGC]C:603 |
5 |
1 |
294 |
cf |
[BGC]C:602 |
x,y,z |
1_555 |
5 |
1 |
293 |
57.5 |
1.7 |
0.204 |
0 |
0 |
0 |
0.000 |
58 |
62 |
|
A |
6 |
3 |
19492 |
◊ |
[BGC]C:601 |
-x+5/2,-y,z-1/2 |
2_754 |
8 |
1 |
307 |
54.0 |
1.3 |
0.333 |
0 |
0 |
0 |
0.000 |
59 |
63 |
|
[9PW]C:604 |
4 |
1 |
979 |
f |
[BGC]C:603 |
x,y,z |
1_555 |
6 |
1 |
294 |
49.8 |
1.6 |
0.320 |
0 |
0 |
0 |
0.000 |
60 |
64 |
|
[EDO]A:604 |
4 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
19585 |
46.7 |
0.1 |
0.356 |
0 |
0 |
0 |
0.000 |
61 |
65 |
|
[EDO]B:604 |
4 |
1 |
184 |
f |
A |
-x+2,y-1/2,-z+1/2 |
3_745 |
5 |
2 |
19492 |
44.2 |
0.3 |
0.420 |
0 |
0 |
0 |
0.000 |
62 |
66 |
|
B |
4 |
1 |
19585 |
◊ |
C |
-x+5/2,-y,z-1/2 |
2_754 |
4 |
1 |
19603 |
40.3 |
0.1 |
0.591 |
0 |
0 |
0 |
0.000 |
63 |
67 |
|
[EDO]C:608 |
2 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
3 |
2 |
19585 |
37.7 |
1.3 |
0.949 |
2 |
0 |
0 |
0.000 |
64 |
68 |
|
[EDO]A:609 |
2 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
19585 |
36.0 |
0.4 |
0.574 |
0 |
0 |
0 |
0.000 |
65 |
69 |
|
B |
6 |
2 |
19585 |
f |
[EDO]B:615 |
x-1,y,z |
1_455 |
2 |
1 |
185 |
35.2 |
1.0 |
0.832 |
0 |
0 |
0 |
0.000 |
66 |
70 |
|
[EDO]C:605 |
3 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
7 |
5 |
19492 |
34.5 |
1.0 |
0.844 |
0 |
0 |
0 |
0.000 |
67 |
71 |
|
[EDO]C:610 |
3 |
1 |
185 |
f |
[EDO]C:607 |
x,y,z |
1_555 |
2 |
1 |
184 |
30.5 |
1.5 |
0.707 |
0 |
0 |
0 |
0.000 |
68 |
72 |
|
[EDO]A:607 |
3 |
1 |
184 |
f |
[EDO]A:603 |
x,y,z |
1_555 |
2 |
1 |
185 |
28.8 |
1.0 |
1.000 |
1 |
0 |
0 |
0.000 |
69 |
73 |
|
[EDO]C:613 |
2 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
19603 |
27.8 |
0.9 |
0.883 |
0 |
0 |
0 |
0.000 |
70 |
74 |
|
[EDO]C:606 |
3 |
1 |
184 |
◊ |
[EDO]C:605 |
x,y,z |
1_555 |
4 |
1 |
186 |
27.3 |
1.3 |
1.000 |
0 |
0 |
0 |
0.000 |
71 |
75 |
|
[EDO]B:605 |
2 |
1 |
185 |
f |
[EDO]B:603 |
x,y,z |
1_555 |
2 |
1 |
184 |
26.9 |
1.1 |
1.000 |
0 |
0 |
0 |
0.000 |
72 |
76 |
|
[EDO]C:606 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
19492 |
25.4 |
0.4 |
0.535 |
0 |
0 |
0 |
0.000 |
73 |
77 |
|
[EDO]B:616 |
2 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
19492 |
20.8 |
1.3 |
0.993 |
0 |
0 |
0 |
0.000 |
74 |
78 |
|
[EDO]B:603 |
1 |
1 |
184 |
f |
A |
-x+3,y-1/2,-z+1/2 |
3_845 |
3 |
1 |
19492 |
19.9 |
0.5 |
0.904 |
1 |
0 |
0 |
0.000 |
75 |
79 |
|
[SO4]B:618 |
2 |
1 |
185 |
f |
[EDO]B:609 |
x,y,z |
1_555 |
3 |
1 |
184 |
19.8 |
-2.2 |
0.980 |
1 |
0 |
0 |
0.000 |
76 |
80 |
|
[EDO]C:611 |
2 |
1 |
185 |
f |
[EDO]C:605 |
x,y,z |
1_555 |
2 |
1 |
186 |
11.7 |
0.4 |
1.000 |
0 |
0 |
0 |
0.000 |
77 |
81 |
|
[9PW]C:604 |
3 |
1 |
979 |
f |
[BGC]C:602 |
x,y,z |
1_555 |
2 |
1 |
293 |
10.3 |
0.4 |
0.384 |
0 |
0 |
0 |
0.000 |
78 |
82 |
|
[EDO]C:610 |
2 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
19492 |
9.1 |
0.4 |
0.920 |
0 |
0 |
0 |
0.000 |
79 |
83 |
|
[EDO]C:611 |
1 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
2 |
1 |
19492 |
9.0 |
0.2 |
0.606 |
0 |
0 |
0 |
0.000 |
80 |
84 |
|
[EDO]C:610 |
1 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
2 |
1 |
19585 |
8.1 |
0.1 |
0.591 |
0 |
0 |
0 |
0.000 |
81 |
85 |
|
[SO4]A:612 |
1 |
1 |
186 |
f |
[EDO]B:616 |
x,y,z |
1_555 |
2 |
1 |
185 |
6.5 |
-0.7 |
0.894 |
0 |
0 |
0 |
0.006 |
82 |
86 |
|
A |
3 |
1 |
19492 |
◊ |
B |
-x+5/2,-y,z-1/2 |
2_754 |
1 |
1 |
19585 |
5.4 |
0.0 |
0.666 |
0 |
0 |
0 |
0.000 |
83 |
87 |
|
[BGC]C:603 |
1 |
1 |
294 |
f |
[BGC]C:601 |
x,y,z |
1_555 |
1 |
1 |
307 |
3.2 |
0.1 |
0.174 |
0 |
0 |
0 |
0.000 |
84 |
88 |
|
[SO4]B:618 |
1 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
19603 |
0.7 |
-0.1 |
0.826 |
0 |
0 |
0 |
0.000 |
85 |
89 |
|
[EDO]C:610 |
1 |
1 |
185 |
f |
[EDO]C:606 |
x,y,z |
1_555 |
1 |
1 |
184 |
0.5 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
86 |
90 |
|
[SO4]B:618 |
1 |
1 |
185 |
f |
[EDO]C:608 |
x,y,z |
1_555 |
1 |
1 |
184 |
0.3 |
-0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
|