## |
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 |
100 |
24 |
14382 |
◊ |
C |
x,y,z |
1_555 |
101 |
26 |
14392 |
974.4 |
-6.9 |
0.343 |
13 |
10 |
0 |
0.093 |
2 |
|
B |
96 |
23 |
14865 |
◊ |
A |
x,y,z |
1_555 |
99 |
24 |
14768 |
935.5 |
-8.5 |
0.304 |
12 |
8 |
0 |
0.093 |
Average: |
954.9 |
-7.7 |
0.323 |
13 |
9 |
0 |
0.093 |
2 |
3 |
|
A |
90 |
23 |
14768 |
◊ |
B |
x-1,y,z |
1_455 |
96 |
24 |
14865 |
824.5 |
-11.8 |
0.132 |
10 |
0 |
0 |
0.102 |
3 |
4 |
|
A |
57 |
23 |
14768 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
55 |
16 |
14392 |
471.2 |
-3.0 |
0.497 |
2 |
0 |
0 |
0.000 |
4 |
5 |
|
D |
48 |
16 |
14382 |
◊ |
B |
x,y,z |
1_555 |
50 |
16 |
14865 |
418.7 |
-3.3 |
0.431 |
2 |
0 |
0 |
0.000 |
6 |
|
C |
48 |
14 |
14392 |
◊ |
A |
x,y,z |
1_555 |
47 |
15 |
14768 |
398.9 |
-3.9 |
0.361 |
2 |
0 |
0 |
0.000 |
Average: |
408.8 |
-3.6 |
0.396 |
2 |
0 |
0 |
0.000 |
5 |
7 |
|
D |
46 |
19 |
14382 |
◊ |
B |
-x+1/2,-y,z-1/2 |
2_554 |
45 |
12 |
14865 |
406.1 |
-0.7 |
0.610 |
9 |
4 |
0 |
0.000 |
6 |
8 |
|
D |
30 |
11 |
14382 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
26 |
6 |
14392 |
265.4 |
-3.8 |
0.148 |
2 |
0 |
0 |
0.000 |
7 |
9 |
|
C |
28 |
12 |
14392 |
◊ |
D |
x-1/2,-y+1/2,-z |
4_455 |
24 |
7 |
14382 |
220.7 |
0.2 |
0.566 |
2 |
0 |
0 |
0.000 |
8 |
10 |
|
C |
26 |
10 |
14392 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
20 |
5 |
14865 |
194.0 |
0.4 |
0.689 |
3 |
2 |
0 |
0.000 |
9 |
11 |
|
[PO4]B:402 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
23 |
14 |
14865 |
113.0 |
-9.5 |
0.376 |
4 |
0 |
0 |
0.071 |
10 |
12 |
|
[PO4]D:402 |
5 |
1 |
188 |
f |
D |
x,y,z |
1_555 |
25 |
14 |
14382 |
112.8 |
-9.6 |
0.369 |
4 |
0 |
0 |
0.147 |
13 |
|
[PO4]A:402 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
26 |
14 |
14768 |
111.3 |
-9.6 |
0.425 |
4 |
0 |
0 |
0.147 |
14 |
|
[PO4]C:402 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
24 |
14 |
14392 |
110.7 |
-9.6 |
0.353 |
5 |
0 |
0 |
0.147 |
Average: |
111.6 |
-9.6 |
0.382 |
4 |
0 |
0 |
0.147 |
11 |
15 |
|
[PO4]D:403 |
5 |
1 |
188 |
f |
D |
x,y,z |
1_555 |
15 |
8 |
14382 |
112.3 |
-6.8 |
0.725 |
3 |
0 |
0 |
0.052 |
12 |
16 |
|
[PO4]B:403 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
12 |
7 |
14865 |
108.4 |
-5.8 |
0.810 |
3 |
0 |
0 |
0.044 |
13 |
17 |
|
[EDO]D:408 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
6 |
14382 |
101.8 |
3.7 |
0.554 |
4 |
0 |
0 |
0.000 |
14 |
18 |
|
[EDO]B:406 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
16 |
7 |
14865 |
101.5 |
2.4 |
0.463 |
2 |
0 |
0 |
0.000 |
15 |
19 |
|
[EDO]D:407 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
17 |
7 |
14382 |
100.6 |
2.3 |
0.442 |
2 |
0 |
0 |
0.000 |
16 |
20 |
|
[EDO]B:408 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
15 |
8 |
14865 |
99.9 |
3.2 |
0.513 |
3 |
0 |
0 |
0.000 |
17 |
21 |
|
[PO4]D:404 |
5 |
1 |
188 |
f |
D |
x,y,z |
1_555 |
16 |
7 |
14382 |
99.7 |
-5.6 |
0.795 |
5 |
0 |
0 |
0.049 |
18 |
22 |
|
[EDO]D:410 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
6 |
14382 |
99.2 |
2.8 |
0.469 |
3 |
0 |
0 |
0.000 |
19 |
23 |
|
D |
10 |
3 |
14382 |
◊ |
A |
-x-1/2,-y,z-1/2 |
2_454 |
11 |
3 |
14768 |
97.6 |
-1.1 |
0.399 |
0 |
0 |
0 |
0.000 |
20 |
24 |
|
[EDO]C:407 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
14 |
9 |
14392 |
97.4 |
3.0 |
0.303 |
3 |
0 |
0 |
0.000 |
21 |
25 |
|
[EDO]D:406 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
8 |
14382 |
94.5 |
2.6 |
0.463 |
3 |
0 |
0 |
0.000 |
22 |
26 |
|
[EDO]A:407 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
15 |
7 |
14768 |
94.5 |
2.7 |
0.474 |
3 |
0 |
0 |
0.000 |
27 |
|
[EDO]C:405 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
14 |
7 |
14392 |
84.4 |
2.3 |
0.458 |
3 |
0 |
0 |
0.000 |
Average: |
89.4 |
2.5 |
0.466 |
3 |
0 |
0 |
0.000 |
23 |
28 |
|
[EDO]B:405 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
16 |
7 |
14865 |
93.8 |
2.7 |
0.480 |
3 |
0 |
0 |
0.000 |
24 |
29 |
|
[EDO]A:409 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
14768 |
93.8 |
3.1 |
0.536 |
3 |
0 |
0 |
0.000 |
25 |
30 |
|
[EDO]C:408 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
15 |
7 |
14392 |
92.0 |
2.6 |
0.461 |
1 |
0 |
0 |
0.000 |
26 |
31 |
|
[EDO]D:409 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
6 |
14382 |
91.8 |
2.9 |
0.456 |
0 |
0 |
0 |
0.000 |
27 |
32 |
|
[EDO]B:409 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
14865 |
90.4 |
3.7 |
0.585 |
6 |
0 |
0 |
0.000 |
28 |
33 |
|
[EDO]A:411 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
14768 |
85.3 |
1.7 |
0.206 |
1 |
0 |
0 |
0.000 |
29 |
34 |
|
[GOL]B:411 |
6 |
1 |
216 |
f |
B |
x,y,z |
1_555 |
14 |
4 |
14865 |
82.3 |
0.4 |
0.688 |
2 |
0 |
0 |
0.003 |
30 |
35 |
|
[PO4]A:403 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
15 |
7 |
14768 |
81.8 |
-4.5 |
0.883 |
2 |
0 |
0 |
0.034 |
31 |
36 |
|
[GOL]A:414 |
6 |
1 |
218 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
14768 |
79.5 |
0.4 |
0.702 |
4 |
0 |
0 |
0.008 |
32 |
37 |
|
[PO4]A:405 |
5 |
1 |
189 |
f |
A |
x,y,z |
1_555 |
15 |
9 |
14768 |
77.6 |
-4.6 |
0.799 |
2 |
0 |
0 |
0.035 |
33 |
38 |
|
[PO4]C:403 |
5 |
1 |
189 |
f |
C |
x,y,z |
1_555 |
15 |
8 |
14392 |
76.5 |
-4.4 |
0.794 |
2 |
0 |
0 |
0.033 |
34 |
39 |
|
[EDO]B:410 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
14865 |
76.2 |
1.9 |
0.263 |
1 |
0 |
0 |
0.000 |
35 |
40 |
|
[GOL]B:411 |
6 |
1 |
216 |
◊ |
D |
x,y,z |
1_555 |
12 |
5 |
14382 |
76.0 |
0.7 |
0.716 |
2 |
0 |
0 |
0.000 |
36 |
41 |
|
[EDO]A:413 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
11 |
5 |
14768 |
75.9 |
2.1 |
0.276 |
2 |
0 |
0 |
0.000 |
37 |
42 |
|
[GOL]A:414 |
5 |
1 |
218 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
14392 |
74.5 |
0.3 |
0.670 |
2 |
0 |
0 |
0.000 |
38 |
43 |
|
[EDO]A:412 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
14768 |
73.9 |
2.2 |
0.886 |
1 |
0 |
0 |
0.000 |
39 |
44 |
|
[PO4]C:404 |
5 |
1 |
189 |
f |
D |
x,y,z |
1_555 |
16 |
9 |
14382 |
73.3 |
-4.3 |
0.803 |
2 |
0 |
0 |
0.033 |
40 |
45 |
|
[EDO]A:408 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
14768 |
73.0 |
2.4 |
0.943 |
1 |
0 |
0 |
0.000 |
41 |
46 |
|
[EDO]C:406 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
14392 |
72.7 |
1.6 |
0.225 |
0 |
0 |
0 |
0.000 |
42 |
47 |
|
[EDO]A:410 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
14 |
5 |
14768 |
71.0 |
1.4 |
0.194 |
1 |
0 |
0 |
0.000 |
43 |
48 |
|
[PO4]B:404 |
4 |
1 |
189 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
14865 |
69.8 |
-3.9 |
0.780 |
1 |
0 |
0 |
0.027 |
44 |
49 |
|
[EDO]A:410 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
14865 |
69.7 |
1.9 |
0.813 |
3 |
0 |
0 |
0.000 |
45 |
50 |
|
[PO4]A:404 |
4 |
1 |
189 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
14768 |
69.2 |
-3.2 |
0.940 |
2 |
0 |
0 |
0.025 |
46 |
51 |
|
[PO4]D:405 |
5 |
1 |
189 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
14382 |
67.7 |
-3.3 |
0.872 |
1 |
0 |
0 |
0.023 |
47 |
52 |
|
[PO4]A:406 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
14 |
8 |
14865 |
67.1 |
-3.7 |
0.827 |
2 |
0 |
0 |
0.029 |
48 |
53 |
|
[NA]A:415 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
14768 |
65.5 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.118 |
54 |
|
[NA]C:409 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
15 |
7 |
14392 |
64.9 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.118 |
55 |
|
[NA]D:411 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
16 |
7 |
14382 |
64.6 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.118 |
56 |
|
[NA]B:412 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
12 |
7 |
14865 |
64.5 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.118 |
Average: |
64.9 |
-9.4 |
0.000 |
0 |
0 |
0 |
0.118 |
49 |
57 |
|
[EDO]B:407 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
14865 |
58.5 |
2.5 |
0.965 |
0 |
0 |
0 |
0.000 |
50 |
58 |
|
[EDO]B:405 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
14382 |
55.6 |
1.3 |
0.714 |
0 |
0 |
0 |
0.000 |
51 |
59 |
|
[EDO]D:406 |
4 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
14865 |
54.9 |
1.5 |
0.738 |
0 |
0 |
0 |
0.000 |
52 |
60 |
|
[EDO]A:408 |
4 |
1 |
183 |
f |
C |
-x,y-1/2,-z+1/2 |
3_545 |
7 |
2 |
14392 |
52.6 |
1.7 |
0.826 |
0 |
0 |
0 |
0.000 |
53 |
61 |
|
[EDO]A:413 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
14392 |
52.4 |
0.6 |
0.445 |
0 |
0 |
0 |
0.000 |
54 |
62 |
|
[PO4]A:405 |
4 |
1 |
189 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
14865 |
52.3 |
-2.1 |
0.951 |
2 |
0 |
0 |
0.018 |
55 |
63 |
|
[EDO]A:407 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
14392 |
51.9 |
1.2 |
0.677 |
0 |
0 |
0 |
0.000 |
64 |
|
[EDO]C:405 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
14768 |
47.4 |
1.1 |
0.710 |
0 |
0 |
0 |
0.000 |
Average: |
49.7 |
1.2 |
0.693 |
0 |
0 |
0 |
0.000 |
56 |
65 |
|
[PO4]C:404 |
4 |
1 |
189 |
◊ |
C |
x,y,z |
1_555 |
4 |
3 |
14392 |
51.8 |
-1.8 |
0.958 |
2 |
0 |
0 |
0.017 |
57 |
66 |
|
[PO4]A:406 |
4 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
4 |
3 |
14768 |
49.9 |
-1.8 |
0.965 |
2 |
0 |
0 |
0.016 |
58 |
67 |
|
D |
9 |
4 |
14382 |
◊ |
[EDO]B:409 |
-x+1/2,-y,z-1/2 |
2_554 |
3 |
1 |
185 |
42.8 |
0.7 |
0.790 |
1 |
0 |
0 |
0.000 |
59 |
68 |
|
[EDO]D:409 |
2 |
1 |
185 |
f |
[PO4]C:404 |
x,y,z |
1_555 |
3 |
1 |
189 |
40.9 |
-0.9 |
0.947 |
1 |
0 |
0 |
0.009 |
60 |
69 |
|
[ZN]D:401 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
10 |
6 |
14382 |
39.1 |
-28.1 |
0.000 |
0 |
0 |
0 |
0.356 |
70 |
|
[ZN]B:401 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
8 |
6 |
14865 |
39.0 |
-28.2 |
0.000 |
0 |
0 |
0 |
0.356 |
71 |
|
[ZN]C:401 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
6 |
14392 |
38.8 |
-28.2 |
0.000 |
0 |
0 |
0 |
0.356 |
72 |
|
[ZN]A:401 |
1 |
1 |
98 |
cf |
A |
x,y,z |
1_555 |
10 |
6 |
14768 |
38.3 |
-27.9 |
0.000 |
0 |
0 |
0 |
0.356 |
Average: |
38.8 |
-28.1 |
0.000 |
0 |
0 |
0 |
0.356 |
61 |
73 |
|
[EDO]C:408 |
2 |
1 |
183 |
f |
[PO4]C:403 |
x,y,z |
1_555 |
3 |
1 |
189 |
35.9 |
-1.0 |
0.996 |
1 |
0 |
0 |
0.009 |
62 |
74 |
|
[EDO]C:405 |
4 |
1 |
183 |
f |
[EDO]A:413 |
x,y,z |
1_555 |
4 |
1 |
184 |
30.0 |
1.6 |
1.000 |
0 |
0 |
0 |
0.000 |
63 |
75 |
|
[PO4]B:402 |
3 |
1 |
188 |
cf |
[ZN]B:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.9 |
-13.2 |
0.000 |
0 |
0 |
0 |
0.166 |
76 |
|
[PO4]D:402 |
4 |
1 |
188 |
f |
[ZN]D:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.4 |
-13.1 |
0.000 |
0 |
0 |
0 |
0.166 |
77 |
|
[PO4]C:402 |
3 |
1 |
188 |
f |
[ZN]C:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.1 |
-13.0 |
0.000 |
0 |
0 |
0 |
0.166 |
78 |
|
[PO4]A:402 |
3 |
1 |
187 |
f |
[ZN]A:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
28.0 |
-13.3 |
0.000 |
0 |
0 |
0 |
0.166 |
Average: |
28.3 |
-13.1 |
0.000 |
0 |
0 |
0 |
0.166 |
64 |
79 |
|
[PO4]D:404 |
4 |
1 |
188 |
f |
[PO4]D:403 |
x,y,z |
1_555 |
3 |
1 |
188 |
25.0 |
-2.2 |
0.995 |
0 |
0 |
0 |
0.014 |
65 |
80 |
|
[EDO]B:409 |
3 |
1 |
185 |
f |
[PO4]B:403 |
x,y,z |
1_555 |
3 |
1 |
188 |
23.5 |
-0.7 |
0.996 |
0 |
0 |
0 |
0.004 |
66 |
81 |
|
[PO4]C:403 |
1 |
1 |
189 |
◊ |
D |
x,y,z |
1_555 |
2 |
2 |
14382 |
20.9 |
-1.4 |
0.445 |
0 |
0 |
0 |
0.009 |
67 |
82 |
|
C |
5 |
2 |
14392 |
f |
[EDO]C:406 |
x-1/2,-y+1/2,-z |
4_455 |
2 |
1 |
185 |
17.1 |
0.2 |
0.704 |
0 |
0 |
0 |
0.000 |
68 |
83 |
|
D |
2 |
2 |
14382 |
◊ |
[PO4]B:403 |
-x+1/2,-y,z-1/2 |
2_554 |
2 |
1 |
188 |
10.8 |
-0.4 |
0.882 |
0 |
0 |
0 |
0.000 |
69 |
84 |
|
[GOL]A:414 |
3 |
1 |
218 |
◊ |
B |
x-1,y,z |
1_455 |
1 |
1 |
14865 |
10.1 |
0.2 |
0.732 |
0 |
0 |
0 |
0.000 |
70 |
85 |
|
[EDO]D:407 |
1 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
1 |
1 |
14392 |
9.0 |
0.4 |
0.925 |
0 |
0 |
0 |
0.000 |
71 |
86 |
|
[EDO]D:410 |
1 |
1 |
185 |
f |
[PO4]D:403 |
x,y,z |
1_555 |
1 |
1 |
188 |
8.2 |
-0.2 |
0.894 |
0 |
0 |
0 |
0.001 |
72 |
87 |
|
[EDO]B:406 |
1 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
14768 |
7.8 |
0.4 |
0.922 |
0 |
0 |
0 |
0.000 |
73 |
88 |
|
C |
1 |
1 |
14392 |
x |
C |
x-1/2,-y+1/2,-z |
4_455 |
1 |
1 |
14392 |
6.7 |
0.0 |
0.470 |
0 |
0 |
0 |
0.000 |
|