| ## |
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 |
|
F |
192 |
44 |
13865 |
◊ |
E |
x,y,z |
1_555 |
191 |
47 |
12971 |
1738.2 |
-12.9 |
0.165 |
35 |
17 |
0 |
0.445 |
2 |
|
B |
192 |
45 |
12748 |
◊ |
A |
x,y,z |
1_555 |
193 |
46 |
13629 |
1725.0 |
-13.6 |
0.151 |
34 |
19 |
0 |
0.445 |
3 |
|
D |
191 |
45 |
12852 |
◊ |
C |
x,y,z |
1_555 |
190 |
44 |
13789 |
1718.7 |
-13.7 |
0.161 |
32 |
18 |
0 |
0.445 |
4 |
|
H |
193 |
45 |
13752 |
◊ |
G |
x,y,z |
1_555 |
187 |
45 |
12460 |
1717.5 |
-12.9 |
0.149 |
32 |
20 |
0 |
0.445 |
| Average: |
1724.8 |
-13.3 |
0.157 |
33 |
19 |
0 |
0.445 |
| 2 |
5 |
|
D |
182 |
50 |
12852 |
◊ |
A |
x,y,z |
1_555 |
180 |
49 |
13629 |
1723.9 |
-20.0 |
0.029 |
22 |
6 |
0 |
0.466 |
6 |
|
C |
173 |
48 |
13789 |
◊ |
B |
x,y,z |
1_555 |
186 |
50 |
12748 |
1720.6 |
-18.3 |
0.048 |
25 |
7 |
0 |
0.466 |
7 |
|
G |
178 |
50 |
12460 |
◊ |
F |
x,y,z |
1_555 |
175 |
48 |
13865 |
1696.4 |
-19.2 |
0.026 |
22 |
5 |
0 |
0.466 |
8 |
|
H |
183 |
49 |
13752 |
◊ |
E |
x,y,z |
1_555 |
182 |
50 |
12971 |
1693.0 |
-20.6 |
0.019 |
23 |
4 |
0 |
0.466 |
| Average: |
1708.5 |
-19.5 |
0.031 |
23 |
6 |
0 |
0.466 |
| 3 |
9 |
|
F |
71 |
21 |
13865 |
◊ |
C |
x,y,z |
1_555 |
75 |
21 |
13789 |
634.5 |
-0.5 |
0.586 |
5 |
0 |
0 |
0.027 |
10 |
|
A |
63 |
18 |
13629 |
◊ |
H |
-x+1/2,-y,z-1/2 |
2_554 |
64 |
19 |
13752 |
527.1 |
-1.4 |
0.496 |
8 |
0 |
0 |
0.027 |
| Average: |
580.8 |
-0.9 |
0.541 |
7 |
0 |
0 |
0.027 |
| 4 |
11 |
|
[NDP]A:1260 |
47 |
1 |
893 |
f |
A |
x,y,z |
1_555 |
96 |
35 |
13629 |
625.7 |
-3.9 |
0.472 |
14 |
0 |
0 |
0.369 |
12 |
|
[NDP]D:1257 |
46 |
1 |
887 |
f |
D |
x,y,z |
1_555 |
91 |
36 |
12852 |
621.1 |
-4.4 |
0.421 |
14 |
0 |
0 |
0.369 |
13 |
|
[NDP]H:1258 |
47 |
1 |
885 |
f |
H |
x,y,z |
1_555 |
91 |
36 |
13752 |
617.4 |
-4.0 |
0.437 |
14 |
0 |
0 |
0.369 |
14 |
|
[NDP]C:1258 |
46 |
1 |
893 |
f |
C |
x,y,z |
1_555 |
94 |
36 |
13789 |
617.4 |
-5.0 |
0.424 |
13 |
0 |
0 |
0.369 |
15 |
|
[NDP]F:1258 |
45 |
1 |
891 |
f |
F |
x,y,z |
1_555 |
94 |
35 |
13865 |
615.9 |
-5.0 |
0.403 |
15 |
0 |
0 |
0.369 |
16 |
|
[NDP]E:1259 |
46 |
1 |
885 |
f |
E |
x,y,z |
1_555 |
93 |
36 |
12971 |
614.7 |
-4.9 |
0.368 |
11 |
0 |
0 |
0.369 |
17 |
|
[NDP]G:1259 |
47 |
1 |
888 |
f |
G |
x,y,z |
1_555 |
91 |
36 |
12460 |
603.4 |
-4.2 |
0.437 |
17 |
0 |
0 |
0.369 |
18 |
|
[NDP]B:1259 |
47 |
1 |
885 |
f |
B |
x,y,z |
1_555 |
92 |
35 |
12748 |
595.0 |
-4.5 |
0.425 |
18 |
0 |
0 |
0.369 |
| Average: |
613.8 |
-4.5 |
0.423 |
15 |
0 |
0 |
0.369 |
| 5 |
19 |
|
H |
56 |
15 |
13752 |
◊ |
F |
x,y,z |
1_555 |
56 |
14 |
13865 |
580.9 |
-0.2 |
0.595 |
8 |
2 |
0 |
0.042 |
20 |
|
C |
53 |
13 |
13789 |
◊ |
A |
x,y,z |
1_555 |
61 |
14 |
13629 |
579.5 |
0.5 |
0.671 |
7 |
4 |
0 |
0.042 |
21 |
|
D |
52 |
13 |
12852 |
◊ |
B |
x,y,z |
1_555 |
56 |
13 |
12748 |
559.3 |
0.4 |
0.654 |
8 |
2 |
0 |
0.042 |
22 |
|
G |
59 |
14 |
12460 |
◊ |
E |
x,y,z |
1_555 |
54 |
13 |
12971 |
553.2 |
-1.5 |
0.486 |
8 |
2 |
0 |
0.042 |
| Average: |
568.2 |
-0.2 |
0.601 |
8 |
3 |
0 |
0.042 |
| 6 |
23 |
|
H |
41 |
12 |
13752 |
◊ |
E |
x-1,y,z |
1_455 |
46 |
13 |
12971 |
412.8 |
-1.5 |
0.471 |
2 |
0 |
0 |
0.015 |
24 |
|
D |
51 |
16 |
12852 |
◊ |
A |
x-1,y,z |
1_455 |
45 |
10 |
13629 |
407.9 |
-0.7 |
0.543 |
1 |
0 |
0 |
0.015 |
| Average: |
410.3 |
-1.1 |
0.507 |
2 |
0 |
0 |
0.015 |
| 7 |
25 |
|
D |
40 |
12 |
12852 |
◊ |
H |
-x+1/2,-y,z-1/2 |
2_554 |
34 |
8 |
13752 |
378.6 |
-2.4 |
0.327 |
6 |
1 |
0 |
0.029 |
| 8 |
26 |
|
A |
33 |
7 |
13629 |
◊ |
E |
-x+1/2,-y,z-1/2 |
2_554 |
42 |
12 |
12971 |
378.2 |
-3.4 |
0.243 |
5 |
2 |
0 |
0.061 |
27 |
|
F |
33 |
7 |
13865 |
◊ |
B |
x,y,z |
1_555 |
40 |
12 |
12748 |
356.8 |
-3.2 |
0.264 |
3 |
2 |
0 |
0.061 |
28 |
|
G |
46 |
13 |
12460 |
◊ |
C |
x,y,z |
1_555 |
36 |
7 |
13789 |
356.3 |
-2.9 |
0.308 |
4 |
0 |
0 |
0.061 |
| Average: |
363.8 |
-3.2 |
0.272 |
4 |
1 |
0 |
0.061 |
| 9 |
29 |
|
[PT6]D:1258 |
23 |
1 |
552 |
f |
D |
x,y,z |
1_555 |
54 |
20 |
12852 |
371.6 |
-2.2 |
0.225 |
2 |
0 |
0 |
0.094 |
30 |
|
[PT6]B:1260 |
23 |
1 |
553 |
f |
B |
x,y,z |
1_555 |
57 |
20 |
12748 |
368.6 |
-1.7 |
0.267 |
2 |
0 |
0 |
0.094 |
31 |
|
[PT6]E:1260 |
23 |
1 |
551 |
f |
E |
x,y,z |
1_555 |
55 |
20 |
12971 |
367.5 |
-2.1 |
0.263 |
2 |
0 |
0 |
0.094 |
32 |
|
[PT6]H:1259 |
23 |
1 |
556 |
f |
H |
x,y,z |
1_555 |
61 |
22 |
13752 |
365.6 |
-2.0 |
0.271 |
2 |
0 |
0 |
0.094 |
33 |
|
[PT6]C:1259 |
23 |
1 |
546 |
f |
C |
x,y,z |
1_555 |
55 |
20 |
13789 |
364.5 |
-2.5 |
0.235 |
2 |
0 |
0 |
0.094 |
34 |
|
[PT6]G:1260 |
23 |
1 |
555 |
f |
G |
x,y,z |
1_555 |
60 |
22 |
12460 |
362.3 |
-1.9 |
0.277 |
2 |
0 |
0 |
0.094 |
35 |
|
[PT6]F:1259 |
23 |
1 |
555 |
f |
F |
x,y,z |
1_555 |
61 |
22 |
13865 |
358.0 |
-1.9 |
0.285 |
2 |
0 |
0 |
0.094 |
36 |
|
[PT6]A:1261 |
23 |
1 |
553 |
f |
A |
x,y,z |
1_555 |
59 |
22 |
13629 |
357.6 |
-2.1 |
0.290 |
2 |
0 |
0 |
0.094 |
| Average: |
364.4 |
-2.1 |
0.264 |
2 |
0 |
0 |
0.094 |
| 10 |
37 |
|
H |
32 |
11 |
13752 |
◊ |
G |
x-1/2,-y+1/2,-z+1 |
3_456 |
34 |
12 |
12460 |
300.9 |
4.6 |
0.898 |
5 |
3 |
0 |
0.000 |
38 |
|
D |
28 |
11 |
12852 |
◊ |
B |
-x,y-1/2,-z+1/2 |
4_545 |
28 |
9 |
12748 |
265.7 |
4.3 |
0.917 |
8 |
7 |
0 |
0.000 |
| Average: |
283.3 |
4.4 |
0.908 |
7 |
5 |
0 |
0.000 |
| 11 |
39 |
|
F |
35 |
13 |
13865 |
◊ |
E |
x-1/2,-y-1/2,-z+1 |
3_446 |
35 |
12 |
12971 |
277.7 |
1.9 |
0.764 |
6 |
0 |
0 |
0.000 |
| 12 |
40 |
|
G |
16 |
4 |
12460 |
x |
G |
x-1/2,-y+1/2,-z+1 |
3_456 |
17 |
6 |
12460 |
138.2 |
-1.4 |
0.370 |
0 |
1 |
0 |
0.000 |
| 13 |
41 |
|
A |
14 |
6 |
13629 |
◊ |
B |
-x+1,y-1/2,-z+1/2 |
4_645 |
13 |
4 |
12748 |
137.3 |
1.0 |
0.737 |
3 |
5 |
0 |
0.000 |
| 14 |
42 |
|
F |
14 |
4 |
13865 |
◊ |
A |
-x+1,y-1/2,-z+1/2 |
4_645 |
18 |
5 |
13629 |
131.7 |
1.3 |
0.756 |
1 |
2 |
0 |
0.000 |
| 15 |
43 |
|
C |
16 |
6 |
13789 |
◊ |
B |
-x+1,y-1/2,-z+1/2 |
4_645 |
15 |
6 |
12748 |
116.0 |
0.9 |
0.627 |
2 |
1 |
0 |
0.000 |
| 16 |
44 |
|
[EDO]C:1257 |
4 |
1 |
184 |
◊ |
H |
x,y,z |
1_555 |
22 |
9 |
13752 |
110.6 |
6.1 |
0.601 |
5 |
0 |
0 |
0.000 |
| 17 |
45 |
|
[PT6]H:1259 |
12 |
1 |
556 |
f |
[NDP]H:1258 |
x,y,z |
1_555 |
19 |
1 |
885 |
110.3 |
-0.3 |
0.484 |
0 |
0 |
0 |
0.013 |
46 |
|
[PT6]E:1260 |
12 |
1 |
551 |
f |
[NDP]E:1259 |
x,y,z |
1_555 |
19 |
1 |
885 |
109.7 |
-0.5 |
0.474 |
0 |
0 |
0 |
0.013 |
47 |
|
[PT6]D:1258 |
13 |
1 |
552 |
f |
[NDP]D:1257 |
x,y,z |
1_555 |
19 |
1 |
887 |
109.1 |
-0.4 |
0.470 |
0 |
0 |
0 |
0.013 |
48 |
|
[PT6]C:1259 |
13 |
1 |
546 |
f |
[NDP]C:1258 |
x,y,z |
1_555 |
19 |
1 |
893 |
108.9 |
-0.5 |
0.484 |
0 |
0 |
0 |
0.013 |
49 |
|
[PT6]F:1259 |
12 |
1 |
555 |
f |
[NDP]F:1258 |
x,y,z |
1_555 |
18 |
1 |
891 |
107.9 |
-0.3 |
0.497 |
0 |
0 |
0 |
0.013 |
50 |
|
[PT6]B:1260 |
12 |
1 |
553 |
f |
[NDP]B:1259 |
x,y,z |
1_555 |
18 |
1 |
885 |
107.7 |
-0.2 |
0.499 |
0 |
0 |
0 |
0.013 |
51 |
|
[PT6]A:1261 |
12 |
1 |
553 |
f |
[NDP]A:1260 |
x,y,z |
1_555 |
19 |
1 |
893 |
106.2 |
-0.5 |
0.481 |
0 |
0 |
0 |
0.013 |
52 |
|
[PT6]G:1260 |
11 |
1 |
555 |
f |
[NDP]G:1259 |
x,y,z |
1_555 |
18 |
1 |
888 |
104.5 |
-0.5 |
0.483 |
0 |
0 |
0 |
0.013 |
| Average: |
108.1 |
-0.4 |
0.484 |
0 |
0 |
0 |
0.013 |
| 18 |
53 |
|
C |
14 |
3 |
13789 |
◊ |
B |
-x,y-1/2,-z+1/2 |
4_545 |
8 |
3 |
12748 |
108.6 |
0.1 |
0.565 |
0 |
0 |
0 |
0.000 |
| 19 |
54 |
|
[EDO]B:1258 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
24 |
9 |
12748 |
108.3 |
6.1 |
0.599 |
5 |
0 |
0 |
0.000 |
| 20 |
55 |
|
[EDO]G:1258 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
24 |
10 |
13789 |
108.0 |
3.3 |
0.503 |
4 |
0 |
0 |
0.000 |
| 21 |
56 |
|
C |
9 |
6 |
13789 |
◊ |
A |
-x+1,y-1/2,-z+1/2 |
4_645 |
19 |
7 |
13629 |
102.5 |
2.9 |
0.690 |
0 |
1 |
0 |
0.000 |
| 22 |
57 |
|
[EDO]G:1257 |
4 |
1 |
183 |
◊ |
G |
x,y,z |
1_555 |
12 |
6 |
12460 |
95.2 |
3.0 |
0.453 |
1 |
0 |
0 |
0.000 |
| 23 |
58 |
|
[SO4]H:1358 |
5 |
1 |
186 |
f |
H |
x,y,z |
1_555 |
13 |
7 |
13752 |
94.1 |
-14.3 |
0.789 |
7 |
0 |
0 |
0.230 |
| 24 |
59 |
|
[SO4]B:1257 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
12748 |
92.3 |
-15.5 |
0.674 |
2 |
0 |
0 |
0.196 |
| 25 |
60 |
|
[SO4]A:1257 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
14 |
7 |
13629 |
91.4 |
-13.6 |
0.795 |
7 |
0 |
0 |
0.226 |
| 26 |
61 |
|
[SO4]E:1257 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
8 |
5 |
12971 |
89.8 |
-18.0 |
0.635 |
1 |
0 |
0 |
0.226 |
| 27 |
62 |
|
[EDO]G:1358 |
4 |
1 |
183 |
◊ |
F |
x,y,z |
1_555 |
15 |
4 |
13865 |
84.5 |
2.1 |
0.351 |
0 |
0 |
0 |
0.000 |
| 28 |
63 |
|
D |
9 |
4 |
12852 |
f |
[EDO]F:1257 |
x-1,y,z |
1_455 |
4 |
1 |
183 |
79.5 |
2.1 |
0.268 |
2 |
0 |
0 |
0.000 |
| 29 |
64 |
|
C |
7 |
3 |
13789 |
f |
[SO4]A:1259 |
-x+1,y-1/2,-z+1/2 |
4_645 |
5 |
1 |
185 |
79.2 |
-10.4 |
0.928 |
5 |
0 |
0 |
0.184 |
| 30 |
65 |
|
[EDO]E:1261 |
4 |
1 |
182 |
◊ |
E |
x,y,z |
1_555 |
10 |
3 |
12971 |
66.2 |
1.6 |
0.241 |
2 |
0 |
0 |
0.000 |
| 31 |
66 |
|
[SO4]A:1259 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
13629 |
62.9 |
-9.2 |
0.672 |
3 |
0 |
0 |
0.000 |
| 32 |
67 |
|
[CL]F:1357 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
3 |
2 |
13865 |
46.6 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.071 |
| 33 |
68 |
|
[EDO]G:1358 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
6 |
1 |
13789 |
45.8 |
0.9 |
0.744 |
1 |
0 |
0 |
0.000 |
| 34 |
69 |
|
[EDO]F:1257 |
3 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
13629 |
38.6 |
1.5 |
0.832 |
0 |
0 |
0 |
0.000 |
| 35 |
70 |
|
G |
5 |
2 |
12460 |
◊ |
E |
x-1/2,-y+1/2,-z+1 |
3_456 |
4 |
2 |
12971 |
37.9 |
1.0 |
0.844 |
2 |
3 |
0 |
0.000 |
| 36 |
71 |
|
[EDO]G:1358 |
3 |
1 |
183 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
12460 |
34.7 |
0.4 |
0.397 |
0 |
0 |
0 |
0.000 |
| 37 |
72 |
|
F |
2 |
1 |
13865 |
f |
[EDO]E:1261 |
x-1/2,-y-1/2,-z+1 |
3_446 |
2 |
1 |
182 |
31.0 |
1.3 |
0.970 |
2 |
0 |
0 |
0.000 |
| 38 |
73 |
|
D |
4 |
1 |
12852 |
◊ |
B |
-x+1,y-1/2,-z+1/2 |
4_645 |
3 |
2 |
12748 |
29.9 |
0.1 |
0.549 |
0 |
0 |
0 |
0.000 |
| 39 |
74 |
|
H |
6 |
2 |
13752 |
◊ |
[SO4]E:1257 |
x-1,y,z |
1_455 |
4 |
1 |
185 |
25.4 |
-2.8 |
0.747 |
0 |
0 |
0 |
0.017 |
| 40 |
75 |
|
G |
6 |
3 |
12460 |
◊ |
H |
x-1/2,-y+1/2,-z+1 |
3_456 |
4 |
3 |
13752 |
20.3 |
0.6 |
0.767 |
0 |
0 |
0 |
0.000 |
| 41 |
76 |
|
A |
2 |
1 |
13629 |
◊ |
E |
-x+3/2,-y,z-1/2 |
2_654 |
1 |
1 |
12971 |
15.3 |
0.8 |
0.876 |
0 |
0 |
0 |
0.000 |
| 42 |
77 |
|
G |
2 |
2 |
12460 |
f |
[EDO]G:1257 |
x-1/2,-y+1/2,-z+1 |
3_456 |
2 |
1 |
183 |
4.0 |
0.1 |
0.695 |
0 |
0 |
0 |
0.000 |
| 43 |
78 |
|
[EDO]C:1257 |
1 |
1 |
184 |
f |
E |
x,y,z |
1_555 |
1 |
1 |
12971 |
1.5 |
-0.0 |
0.683 |
0 |
0 |
0 |
0.000 |
| 44 |
79 |
|
[SO4]H:1358 |
1 |
1 |
186 |
◊ |
E |
x-1,y,z |
1_455 |
1 |
1 |
12971 |
0.9 |
-0.1 |
0.715 |
0 |
0 |
0 |
0.000 |
| 45 |
80 |
|
C |
1 |
1 |
13789 |
◊ |
[SO4]B:1257 |
-x,y-1/2,-z+1/2 |
4_545 |
1 |
1 |
185 |
0.4 |
-0.1 |
0.760 |
0 |
0 |
0 |
0.000 |
|