## |
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 |
177 |
42 |
16344 |
◊ |
B |
x,y,z |
1_555 |
172 |
42 |
16298 |
1680.4 |
-20.7 |
0.046 |
22 |
12 |
0 |
0.662 |
2 |
|
C |
176 |
41 |
16536 |
◊ |
A |
x,y,z |
1_555 |
177 |
42 |
16270 |
1680.0 |
-20.1 |
0.044 |
21 |
11 |
0 |
0.662 |
Average: |
1680.2 |
-20.4 |
0.045 |
22 |
12 |
0 |
0.662 |
2 |
3 |
|
C |
53 |
16 |
16536 |
◊ |
B |
x,y,z |
1_555 |
56 |
15 |
16298 |
516.1 |
2.5 |
0.883 |
7 |
7 |
0 |
0.000 |
4 |
|
D |
53 |
15 |
16344 |
◊ |
A |
x,y,z |
1_555 |
55 |
15 |
16270 |
510.2 |
2.0 |
0.852 |
7 |
6 |
0 |
0.000 |
Average: |
513.2 |
2.2 |
0.868 |
7 |
7 |
0 |
0.000 |
3 |
5 |
|
D |
53 |
15 |
16344 |
◊ |
B |
-x+1,y-1/2,-z+1/2 |
3_645 |
51 |
16 |
16298 |
512.3 |
-2.9 |
0.393 |
2 |
0 |
0 |
0.000 |
4 |
6 |
|
B |
46 |
14 |
16298 |
◊ |
A |
-x+3/2,-y+1,z-1/2 |
2_664 |
45 |
14 |
16270 |
403.6 |
-3.8 |
0.343 |
4 |
0 |
0 |
0.000 |
5 |
7 |
|
D |
46 |
11 |
16344 |
◊ |
C |
x-1,y,z |
1_455 |
33 |
12 |
16536 |
383.8 |
-0.2 |
0.465 |
3 |
4 |
0 |
0.000 |
6 |
8 |
|
A |
18 |
5 |
16270 |
◊ |
C |
x-1/2,-y+3/2,-z+1 |
4_466 |
14 |
4 |
16536 |
146.9 |
1.4 |
0.801 |
1 |
2 |
0 |
0.000 |
7 |
9 |
|
[EDO]A:512 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
13 |
6 |
16270 |
108.4 |
3.1 |
0.452 |
1 |
0 |
0 |
0.000 |
8 |
10 |
|
[PO4]C:502 |
5 |
1 |
190 |
f |
C |
x,y,z |
1_555 |
18 |
7 |
16536 |
105.6 |
-6.9 |
0.721 |
4 |
0 |
0 |
0.163 |
9 |
11 |
|
[EDO]C:510 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
14 |
6 |
16536 |
105.1 |
2.9 |
0.438 |
2 |
0 |
0 |
0.000 |
10 |
12 |
|
[PO4]D:502 |
5 |
1 |
189 |
f |
D |
x,y,z |
1_555 |
18 |
7 |
16344 |
104.4 |
-6.7 |
0.715 |
4 |
0 |
0 |
0.175 |
11 |
13 |
|
[EDO]A:507 |
4 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
19 |
6 |
16270 |
104.2 |
3.0 |
0.496 |
3 |
0 |
0 |
0.000 |
12 |
14 |
|
[EDO]D:509 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
16 |
8 |
16344 |
101.6 |
2.7 |
0.468 |
0 |
0 |
0 |
0.000 |
13 |
15 |
|
[EDO]A:505 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
24 |
9 |
16270 |
101.6 |
3.0 |
0.473 |
3 |
0 |
0 |
0.000 |
16 |
|
[EDO]D:508 |
4 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
25 |
10 |
16344 |
86.8 |
2.5 |
0.479 |
3 |
0 |
0 |
0.000 |
Average: |
94.2 |
2.8 |
0.476 |
3 |
0 |
0 |
0.000 |
14 |
17 |
|
[EDO]B:504 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
25 |
9 |
16298 |
101.0 |
3.1 |
0.486 |
3 |
0 |
0 |
0.000 |
18 |
|
[EDO]C:508 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
24 |
10 |
16536 |
88.9 |
2.5 |
0.462 |
3 |
0 |
0 |
0.000 |
Average: |
94.9 |
2.8 |
0.474 |
3 |
0 |
0 |
0.000 |
15 |
19 |
|
[EDO]B:507 |
4 |
1 |
181 |
◊ |
B |
x,y,z |
1_555 |
17 |
8 |
16298 |
100.8 |
2.4 |
0.450 |
2 |
0 |
0 |
0.000 |
20 |
|
[EDO]A:508 |
4 |
1 |
181 |
◊ |
A |
x,y,z |
1_555 |
19 |
8 |
16270 |
92.2 |
2.5 |
0.497 |
2 |
0 |
0 |
0.000 |
Average: |
96.5 |
2.5 |
0.473 |
2 |
0 |
0 |
0.000 |
16 |
21 |
|
[EDO]A:510 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
16 |
8 |
16270 |
99.6 |
3.0 |
0.467 |
0 |
0 |
0 |
0.000 |
17 |
22 |
|
[PO4]B:501 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
13 |
4 |
16298 |
98.7 |
-5.2 |
0.887 |
2 |
0 |
0 |
0.125 |
18 |
23 |
|
[EDO]B:511 |
4 |
1 |
180 |
f |
B |
x,y,z |
1_555 |
18 |
9 |
16298 |
98.5 |
2.5 |
0.275 |
1 |
0 |
0 |
0.000 |
19 |
24 |
|
[EDO]A:509 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
18 |
9 |
16270 |
98.3 |
3.3 |
0.621 |
2 |
0 |
0 |
0.000 |
25 |
|
[EDO]C:509 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
17 |
9 |
16536 |
97.0 |
3.3 |
0.616 |
2 |
0 |
0 |
0.000 |
Average: |
97.7 |
3.3 |
0.618 |
2 |
0 |
0 |
0.000 |
20 |
26 |
|
[EDO]D:510 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
17 |
9 |
16344 |
96.7 |
3.3 |
0.619 |
2 |
0 |
0 |
0.000 |
21 |
27 |
|
[EDO]A:504 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
23 |
8 |
16270 |
95.6 |
3.3 |
0.482 |
6 |
0 |
0 |
0.000 |
28 |
|
[EDO]D:506 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
23 |
8 |
16344 |
86.3 |
3.0 |
0.487 |
4 |
0 |
0 |
0.000 |
Average: |
90.9 |
3.2 |
0.484 |
5 |
0 |
0 |
0.000 |
22 |
29 |
|
[EDO]B:503 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
23 |
8 |
16298 |
94.5 |
3.3 |
0.486 |
6 |
0 |
0 |
0.000 |
30 |
|
[EDO]C:506 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
23 |
8 |
16536 |
87.1 |
3.0 |
0.480 |
5 |
0 |
0 |
0.000 |
Average: |
90.8 |
3.1 |
0.483 |
6 |
0 |
0 |
0.000 |
23 |
31 |
|
[PO4]A:502 |
5 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
13 |
5 |
16270 |
92.8 |
-5.3 |
0.831 |
2 |
0 |
0 |
0.141 |
24 |
32 |
|
[PO4]B:502 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
12 |
7 |
16298 |
92.5 |
-6.1 |
0.566 |
1 |
0 |
0 |
0.135 |
25 |
33 |
|
[PO4]A:503 |
5 |
1 |
189 |
f |
A |
x,y,z |
1_555 |
11 |
7 |
16270 |
92.3 |
-6.1 |
0.563 |
1 |
0 |
0 |
0.150 |
26 |
34 |
|
[EDO]B:505 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
16298 |
91.7 |
1.8 |
0.262 |
0 |
0 |
0 |
0.000 |
27 |
35 |
|
[EDO]B:508 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
16298 |
90.8 |
2.8 |
0.303 |
2 |
0 |
0 |
0.000 |
28 |
36 |
|
[PO4]C:503 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
16536 |
90.3 |
-5.2 |
0.828 |
2 |
0 |
0 |
0.114 |
29 |
37 |
|
[PO4]D:503 |
5 |
1 |
189 |
f |
D |
x,y,z |
1_555 |
9 |
6 |
16344 |
88.4 |
-5.8 |
0.543 |
0 |
0 |
0 |
0.119 |
30 |
38 |
|
[EDO]B:506 |
4 |
1 |
182 |
◊ |
D |
x,y,z |
1_555 |
15 |
7 |
16344 |
87.4 |
2.2 |
0.463 |
2 |
0 |
0 |
0.000 |
31 |
39 |
|
[PO4]D:505 |
5 |
1 |
189 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
16344 |
87.0 |
-4.2 |
0.915 |
4 |
0 |
0 |
0.122 |
32 |
40 |
|
[PO4]C:501 |
5 |
1 |
189 |
f |
C |
x,y,z |
1_555 |
18 |
9 |
16536 |
86.7 |
-5.2 |
0.710 |
3 |
0 |
0 |
0.123 |
33 |
41 |
|
[EDO]B:510 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
16298 |
86.0 |
3.1 |
0.331 |
1 |
0 |
0 |
0.000 |
34 |
42 |
|
[EDO]A:511 |
4 |
1 |
182 |
◊ |
C |
x,y,z |
1_555 |
13 |
7 |
16536 |
85.8 |
2.1 |
0.458 |
3 |
0 |
0 |
0.000 |
35 |
43 |
|
[EDO]C:507 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
22 |
8 |
16536 |
85.8 |
2.1 |
0.464 |
1 |
0 |
0 |
0.000 |
36 |
44 |
|
[PO4]C:504 |
5 |
1 |
189 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
16536 |
85.3 |
-5.5 |
0.610 |
1 |
0 |
0 |
0.112 |
37 |
45 |
|
[PO4]D:501 |
5 |
1 |
188 |
f |
D |
x,y,z |
1_555 |
15 |
7 |
16344 |
84.9 |
-5.0 |
0.731 |
2 |
0 |
0 |
0.121 |
38 |
46 |
|
[PO4]D:504 |
5 |
1 |
188 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
16344 |
84.6 |
-4.3 |
0.862 |
3 |
0 |
0 |
0.116 |
39 |
47 |
|
[EDO]D:507 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
21 |
7 |
16344 |
84.6 |
2.0 |
0.459 |
2 |
0 |
0 |
0.000 |
40 |
48 |
|
[EDO]B:509 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
16298 |
77.0 |
3.3 |
0.344 |
3 |
0 |
0 |
0.000 |
41 |
49 |
|
[EDO]A:506 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
16270 |
67.8 |
1.9 |
0.265 |
1 |
0 |
0 |
0.000 |
42 |
50 |
|
B |
7 |
4 |
16298 |
◊ |
[EDO]A:506 |
-x+3/2,-y+1,z-1/2 |
2_664 |
4 |
1 |
182 |
67.1 |
2.2 |
0.264 |
0 |
0 |
0 |
0.000 |
43 |
51 |
|
[PO4]A:501 |
4 |
1 |
189 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
16270 |
64.2 |
-2.9 |
0.932 |
3 |
0 |
0 |
0.096 |
44 |
52 |
|
[PO4]C:505 |
4 |
1 |
190 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
16536 |
59.6 |
-2.4 |
0.935 |
3 |
0 |
0 |
0.071 |
45 |
53 |
|
[PO4]A:501 |
4 |
1 |
189 |
◊ |
C |
x-1/2,-y+3/2,-z+1 |
4_466 |
6 |
2 |
16536 |
54.1 |
-2.3 |
0.926 |
0 |
0 |
0 |
0.000 |
46 |
54 |
|
[EDO]D:507 |
3 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
10 |
1 |
16298 |
45.3 |
0.9 |
0.213 |
0 |
0 |
0 |
0.000 |
47 |
55 |
|
[EDO]C:507 |
3 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
10 |
1 |
16270 |
45.0 |
0.9 |
0.213 |
0 |
0 |
0 |
0.000 |
48 |
56 |
|
[EDO]B:506 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
5 |
2 |
16298 |
41.4 |
0.7 |
0.642 |
1 |
0 |
0 |
0.000 |
49 |
57 |
|
[EDO]A:511 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
6 |
2 |
16270 |
41.2 |
0.7 |
0.654 |
1 |
0 |
0 |
0.000 |
50 |
58 |
|
[EDO]B:507 |
4 |
1 |
181 |
f |
D |
x,y,z |
1_555 |
6 |
2 |
16344 |
40.0 |
0.9 |
0.720 |
1 |
0 |
0 |
0.000 |
51 |
59 |
|
[EDO]A:508 |
4 |
1 |
181 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
16536 |
38.7 |
0.9 |
0.702 |
0 |
0 |
0 |
0.000 |
52 |
60 |
|
[EDO]B:504 |
3 |
1 |
184 |
f |
[EDO]B:503 |
x,y,z |
1_555 |
3 |
1 |
184 |
35.8 |
2.1 |
1.000 |
0 |
0 |
0 |
0.000 |
61 |
|
[EDO]C:508 |
3 |
1 |
182 |
f |
[EDO]C:506 |
x,y,z |
1_555 |
3 |
1 |
186 |
30.2 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
Average: |
33.0 |
1.9 |
1.000 |
0 |
0 |
0 |
0.000 |
53 |
62 |
|
[EDO]A:505 |
3 |
1 |
184 |
f |
[EDO]A:504 |
x,y,z |
1_555 |
3 |
1 |
185 |
35.7 |
2.0 |
1.000 |
0 |
0 |
0 |
0.000 |
63 |
|
[EDO]D:508 |
3 |
1 |
182 |
f |
[EDO]D:506 |
x,y,z |
1_555 |
3 |
1 |
185 |
29.9 |
1.7 |
1.000 |
0 |
0 |
0 |
0.000 |
Average: |
32.8 |
1.9 |
1.000 |
0 |
0 |
0 |
0.000 |
54 |
64 |
|
[EDO]B:510 |
3 |
1 |
182 |
f |
[EDO]B:509 |
x,y,z |
1_555 |
3 |
1 |
182 |
35.0 |
2.2 |
1.000 |
0 |
0 |
0 |
0.000 |
55 |
65 |
|
[EDO]C:507 |
3 |
1 |
184 |
f |
[PO4]C:501 |
x,y,z |
1_555 |
4 |
1 |
189 |
31.4 |
-1.2 |
0.986 |
2 |
0 |
0 |
0.040 |
56 |
66 |
|
[PO4]D:504 |
4 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
16270 |
31.0 |
-1.1 |
0.906 |
0 |
0 |
0 |
0.000 |
57 |
67 |
|
[EDO]A:507 |
3 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
2 |
1 |
16536 |
30.0 |
0.4 |
0.323 |
0 |
0 |
0 |
0.000 |
58 |
68 |
|
[EDO]D:508 |
4 |
1 |
182 |
f |
[PO4]D:501 |
x,y,z |
1_555 |
4 |
1 |
188 |
29.3 |
-0.8 |
0.986 |
1 |
0 |
0 |
0.025 |
59 |
69 |
|
[EDO]D:507 |
3 |
1 |
183 |
f |
[PO4]D:501 |
x,y,z |
1_555 |
4 |
1 |
188 |
28.3 |
-0.8 |
0.986 |
1 |
0 |
0 |
0.025 |
60 |
70 |
|
[PO4]C:505 |
4 |
1 |
190 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
16344 |
28.2 |
-0.7 |
0.950 |
1 |
0 |
0 |
0.000 |
61 |
71 |
|
[PO4]D:504 |
3 |
1 |
188 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
16298 |
27.7 |
-1.0 |
0.949 |
1 |
0 |
0 |
0.030 |
62 |
72 |
|
[EDO]C:508 |
3 |
1 |
182 |
f |
[PO4]C:501 |
x,y,z |
1_555 |
4 |
1 |
189 |
27.1 |
-0.6 |
0.986 |
1 |
0 |
0 |
0.020 |
63 |
73 |
|
[EDO]C:509 |
2 |
1 |
186 |
f |
[EDO]A:511 |
x,y,z |
1_555 |
3 |
1 |
182 |
24.9 |
0.7 |
1.000 |
1 |
0 |
0 |
0.000 |
64 |
74 |
|
[EDO]D:510 |
2 |
1 |
184 |
f |
[EDO]B:506 |
x,y,z |
1_555 |
3 |
1 |
182 |
23.9 |
0.7 |
1.000 |
1 |
0 |
0 |
0.000 |
65 |
75 |
|
[EDO]A:509 |
2 |
1 |
184 |
f |
[EDO]A:508 |
x,y,z |
1_555 |
4 |
1 |
181 |
22.8 |
0.6 |
1.000 |
1 |
0 |
0 |
0.000 |
66 |
76 |
|
[EDO]D:506 |
3 |
1 |
185 |
f |
[PO4]D:501 |
x,y,z |
1_555 |
3 |
1 |
188 |
18.9 |
-0.7 |
0.996 |
1 |
0 |
0 |
0.024 |
67 |
77 |
|
[EDO]C:506 |
3 |
1 |
186 |
f |
[PO4]C:501 |
x,y,z |
1_555 |
3 |
1 |
189 |
16.5 |
-0.5 |
0.996 |
1 |
0 |
0 |
0.017 |
68 |
78 |
|
[EDO]B:507 |
2 |
1 |
181 |
◊ |
[EDO]B:506 |
x,y,z |
1_555 |
2 |
1 |
182 |
15.2 |
1.0 |
1.000 |
0 |
0 |
0 |
0.000 |
69 |
79 |
|
[EDO]A:511 |
2 |
1 |
182 |
◊ |
[EDO]A:508 |
x,y,z |
1_555 |
2 |
1 |
181 |
13.8 |
0.9 |
1.000 |
0 |
0 |
0 |
0.000 |
70 |
80 |
|
A |
3 |
1 |
16270 |
f |
[EDO]C:510 |
x-1/2,-y+3/2,-z+1 |
4_466 |
1 |
1 |
184 |
13.4 |
0.3 |
0.872 |
0 |
0 |
0 |
0.000 |
71 |
81 |
|
[PO4]C:505 |
1 |
1 |
190 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
16298 |
12.6 |
-0.3 |
0.857 |
0 |
0 |
0 |
0.000 |
72 |
82 |
|
A |
1 |
1 |
16270 |
◊ |
B |
x-1/2,-y+3/2,-z+1 |
4_466 |
1 |
1 |
16298 |
7.0 |
-0.2 |
0.245 |
0 |
0 |
0 |
0.000 |
73 |
83 |
|
[PO4]D:502 |
1 |
1 |
189 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
16298 |
6.9 |
-0.1 |
0.857 |
0 |
0 |
0 |
0.002 |
74 |
84 |
|
[PO4]C:502 |
1 |
1 |
190 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
16270 |
6.3 |
-0.1 |
0.851 |
0 |
0 |
0 |
0.002 |
75 |
85 |
|
[PO4]D:501 |
1 |
1 |
188 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
16298 |
0.7 |
-0.0 |
0.736 |
0 |
0 |
0 |
0.000 |
|