| ## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
| NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
|
C |
200 |
56 |
21596 |
x |
C |
-y+1,x-y+1,z |
3_665 |
247 |
70 |
21596 |
2077.9 |
-24.0 |
0.059 |
34 |
14 |
0 |
0.404 |
2 |
|
C |
205 |
51 |
21596 |
◊ |
B |
x,y,z |
1_555 |
192 |
44 |
7934 |
1769.6 |
-15.3 |
0.167 |
29 |
6 |
0 |
0.261 |
3 |
|
A |
143 |
36 |
6489 |
◊ |
C |
-y+1,x-y+1,z |
3_665 |
154 |
45 |
21596 |
1390.0 |
-12.0 |
0.369 |
33 |
9 |
0 |
0.277 |
4 |
|
B |
98 |
26 |
7934 |
◊ |
C |
-y+1,x-y+1,z |
3_665 |
85 |
25 |
21596 |
815.7 |
-3.3 |
0.369 |
11 |
9 |
0 |
0.062 |
5 |
|
C |
85 |
22 |
21596 |
◊ |
A |
x,y,z |
1_555 |
92 |
31 |
6489 |
813.3 |
-7.1 |
0.327 |
12 |
5 |
0 |
0.144 |
6 |
|
A |
67 |
14 |
6489 |
x |
A |
-y+1,x-y+1,z |
3_665 |
68 |
19 |
6489 |
620.3 |
-7.0 |
0.372 |
10 |
14 |
0 |
0.626 |
7 |
|
C |
49 |
14 |
21596 |
◊ |
C |
x,x-y+1,-z+1/2 |
12_565 |
50 |
14 |
21596 |
407.0 |
-1.8 |
0.587 |
6 |
0 |
0 |
0.000 |
8 |
|
B |
30 |
9 |
7934 |
◊ |
A |
x-y+1,-y+2,-z+1 |
7_676 |
29 |
9 |
6489 |
247.1 |
-1.3 |
0.566 |
1 |
1 |
0 |
0.000 |
9 |
|
C |
23 |
5 |
21596 |
◊ |
A |
x-y+1,-y+2,-z+1 |
7_676 |
23 |
7 |
6489 |
200.4 |
-1.7 |
0.515 |
1 |
1 |
0 |
0.000 |
10 |
|
B |
20 |
5 |
7934 |
◊ |
A |
x,y,z |
1_555 |
21 |
5 |
6489 |
199.4 |
-2.4 |
0.306 |
4 |
0 |
0 |
0.029 |
11 |
|
C |
19 |
5 |
21596 |
◊ |
A |
-x+1,-x+y,-z+1 |
9_656 |
21 |
7 |
6489 |
185.0 |
-2.5 |
0.371 |
0 |
2 |
0 |
0.000 |
12 |
|
B |
16 |
4 |
7934 |
◊ |
B |
x-y+1,-y+2,-z+1 |
7_676 |
16 |
4 |
7934 |
153.7 |
1.1 |
0.724 |
4 |
4 |
0 |
0.000 |
13 |
|
[CAQ]C:1571 |
7 |
1 |
248 |
cf |
C |
x,y,z |
1_555 |
17 |
6 |
21596 |
122.1 |
-0.2 |
0.088 |
1 |
0 |
0 |
0.007 |
14 |
|
[SO4]C:1572 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
21 |
12 |
21596 |
115.5 |
-18.0 |
0.715 |
3 |
0 |
0 |
0.212 |
15 |
|
C |
12 |
4 |
21596 |
◊ |
C |
-x+y,y,-z+1/2 |
10_555 |
12 |
4 |
21596 |
106.4 |
-0.1 |
0.598 |
1 |
0 |
0 |
0.000 |
16 |
|
[EDO]A:1102 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
6489 |
102.9 |
3.5 |
0.539 |
3 |
0 |
0 |
0.000 |
17 |
|
[EDO]C:1577 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
11 |
7 |
21596 |
97.7 |
3.2 |
0.522 |
3 |
0 |
0 |
0.000 |
18 |
|
[SO4]B:1129 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
16 |
6 |
7934 |
97.1 |
-13.2 |
0.814 |
2 |
0 |
0 |
0.127 |
19 |
|
[EDO]C:1584 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
15 |
7 |
21596 |
96.4 |
3.7 |
0.556 |
6 |
0 |
0 |
0.000 |
20 |
|
A |
15 |
7 |
6489 |
◊ |
[EDO]C:1581 |
-y+1,x-y+1,z |
3_665 |
4 |
1 |
185 |
96.3 |
2.7 |
0.530 |
2 |
0 |
0 |
0.000 |
21 |
|
[EDO]C:1579 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
15 |
5 |
21596 |
96.1 |
3.1 |
0.520 |
1 |
0 |
0 |
0.000 |
22 |
|
C |
16 |
5 |
21596 |
◊ |
C |
y,x,-z+1 |
11_556 |
16 |
5 |
21596 |
94.2 |
-1.5 |
0.409 |
0 |
0 |
0 |
0.000 |
23 |
|
[EDO]C:1578 |
4 |
1 |
184 |
◊ |
C |
-y+1,x-y+1,z |
3_665 |
16 |
5 |
21596 |
94.2 |
3.0 |
0.507 |
1 |
0 |
0 |
0.000 |
24 |
|
[EDO]C:1585 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
21596 |
93.4 |
2.7 |
0.307 |
5 |
0 |
0 |
0.000 |
25 |
|
[EDO]C:1576 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
21596 |
92.2 |
3.1 |
0.459 |
0 |
0 |
0 |
0.000 |
26 |
|
[EDO]C:1580 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
15 |
5 |
21596 |
89.1 |
3.2 |
0.494 |
1 |
0 |
0 |
0.000 |
27 |
|
[SO4]C:1574 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
13 |
4 |
21596 |
87.1 |
-12.2 |
0.839 |
5 |
0 |
0 |
0.157 |
28 |
|
A |
13 |
6 |
6489 |
◊ |
[EDO]C:1575 |
-y+1,x-y+1,z |
3_665 |
4 |
1 |
184 |
85.4 |
2.2 |
0.445 |
1 |
0 |
0 |
0.000 |
29 |
|
[EDO]C:1583 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
21596 |
84.2 |
3.2 |
0.511 |
0 |
0 |
0 |
0.000 |
30 |
|
C |
7 |
3 |
21596 |
◊ |
[CAQ]C:1571 |
-y+1,x-y+1,z |
3_665 |
8 |
1 |
248 |
82.2 |
1.7 |
0.108 |
0 |
0 |
0 |
0.000 |
31 |
|
[SO4]A:1101 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
6489 |
81.0 |
-11.8 |
0.644 |
1 |
0 |
0 |
0.570 |
32 |
|
[EDO]A:1103 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
13 |
8 |
6489 |
80.1 |
2.8 |
0.536 |
2 |
0 |
0 |
0.000 |
33 |
|
[EDO]C:1586 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
21596 |
79.6 |
2.6 |
0.266 |
2 |
0 |
0 |
0.000 |
34 |
|
[EDO]C:1582 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
10 |
4 |
21596 |
77.2 |
2.1 |
0.864 |
5 |
0 |
0 |
0.001 |
35 |
|
[EDO]B:1128 |
4 |
1 |
183 |
◊ |
C |
-y+1,x-y+1,z |
3_665 |
14 |
5 |
21596 |
77.1 |
2.2 |
0.405 |
0 |
0 |
0 |
0.000 |
36 |
|
[EDO]C:1575 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
21596 |
65.8 |
1.7 |
0.877 |
2 |
0 |
0 |
0.000 |
37 |
|
[SO4]B:1127 |
4 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
7934 |
63.2 |
-7.9 |
0.873 |
2 |
0 |
0 |
0.079 |
38 |
|
C |
6 |
2 |
21596 |
◊ |
C |
-y+1,-x+1,-z+1/2 |
8_665 |
6 |
2 |
21596 |
62.7 |
-1.0 |
0.306 |
0 |
0 |
0 |
0.000 |
39 |
|
[EDO]C:1581 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
21596 |
60.1 |
1.5 |
0.250 |
0 |
0 |
0 |
0.000 |
40 |
|
[SO4]C:1587 |
5 |
1 |
186 |
f |
C |
x,x-y+1,-z+1/2 |
12_565 |
11 |
5 |
21596 |
56.6 |
-8.1 |
0.668 |
1 |
0 |
0 |
0.093 |
41 |
|
[EDO]C:1579 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
6 |
4 |
7934 |
51.5 |
1.6 |
0.707 |
0 |
0 |
0 |
0.000 |
42 |
|
[EDO]B:1128 |
3 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
7934 |
46.3 |
1.5 |
0.844 |
1 |
0 |
0 |
0.000 |
43 |
|
C |
6 |
2 |
21596 |
◊ |
[EDO]C:1586 |
-y+1,x-y+1,z |
3_665 |
2 |
1 |
184 |
41.7 |
2.0 |
0.654 |
0 |
0 |
0 |
0.000 |
44 |
|
[NI]C:601 |
1 |
1 |
115 |
f |
C |
x,y,z |
1_555 |
11 |
8 |
21596 |
41.0 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.089 |
45 |
|
[EDO]A:1103 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
8 |
4 |
21596 |
40.5 |
1.2 |
0.886 |
0 |
0 |
0 |
0.000 |
46 |
|
[NI]C:600 |
1 |
1 |
115 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
21596 |
38.7 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.090 |
47 |
|
A |
4 |
2 |
6489 |
f |
[EDO]A:1103 |
-y+1,x-y+1,z |
3_665 |
4 |
1 |
185 |
38.5 |
0.7 |
0.713 |
1 |
0 |
0 |
0.000 |
48 |
|
[EDO]C:1584 |
3 |
1 |
186 |
f |
C |
x,x-y+1,-z+1/2 |
12_565 |
5 |
1 |
21596 |
37.3 |
0.5 |
0.727 |
1 |
0 |
0 |
0.000 |
49 |
|
[EDO]C:1583 |
4 |
1 |
185 |
◊ |
C |
x,x-y+1,-z+1/2 |
12_565 |
2 |
1 |
21596 |
35.3 |
1.1 |
0.959 |
1 |
0 |
0 |
0.000 |
50 |
|
C |
3 |
1 |
21596 |
◊ |
[EDO]C:1585 |
-y+1,x-y+1,z |
3_665 |
3 |
1 |
183 |
34.4 |
0.6 |
0.354 |
0 |
0 |
0 |
0.000 |
51 |
|
[EDO]C:1578 |
3 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
6 |
3 |
21596 |
32.3 |
0.3 |
0.726 |
1 |
0 |
0 |
0.002 |
52 |
|
[SO4]A:1101 |
4 |
1 |
187 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
21596 |
32.0 |
-3.1 |
0.975 |
1 |
0 |
0 |
0.039 |
53 |
|
[OH]C:1573 |
1 |
1 |
99 |
f |
C |
x,y,z |
1_555 |
13 |
9 |
21596 |
31.9 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.050 |
54 |
|
[EDO]C:1578 |
3 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
7934 |
26.4 |
1.1 |
0.953 |
0 |
0 |
0 |
0.000 |
55 |
|
[OH]C:1573 |
1 |
1 |
99 |
f |
[NI]C:601 |
x,y,z |
1_555 |
1 |
1 |
115 |
21.5 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.036 |
56 |
|
[OH]C:1573 |
1 |
1 |
99 |
f |
[NI]C:600 |
x,y,z |
1_555 |
1 |
1 |
115 |
21.1 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.035 |
57 |
|
B |
3 |
1 |
7934 |
f |
[EDO]C:1577 |
-y+1,x-y+1,z |
3_665 |
1 |
1 |
185 |
18.5 |
0.9 |
0.955 |
0 |
0 |
0 |
0.000 |
58 |
|
[SO4]C:1587 |
3 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
21596 |
17.4 |
-1.8 |
0.940 |
0 |
0 |
0 |
0.000 |
59 |
|
C |
3 |
2 |
21596 |
f |
[EDO]C:1581 |
-y+1,x-y+1,z |
3_665 |
3 |
1 |
185 |
15.9 |
0.3 |
0.868 |
0 |
0 |
0 |
0.000 |
60 |
|
[NI]C:601 |
1 |
1 |
115 |
f |
[NI]C:600 |
x,y,z |
1_555 |
1 |
1 |
115 |
15.7 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.034 |
61 |
|
[EDO]C:1584 |
1 |
1 |
186 |
◊ |
[EDO]C:1583 |
x,y,z |
1_555 |
1 |
1 |
185 |
13.9 |
0.6 |
1.000 |
0 |
0 |
0 |
0.000 |
62 |
|
A |
3 |
1 |
6489 |
◊ |
[CAQ]C:1571 |
-y+1,x-y+1,z |
3_665 |
2 |
1 |
248 |
13.5 |
0.6 |
0.612 |
0 |
0 |
0 |
0.000 |
63 |
|
[NI]C:600 |
1 |
1 |
115 |
f |
[SO4]C:1572 |
x,y,z |
1_555 |
3 |
1 |
185 |
11.0 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.026 |
64 |
|
[OH]C:1573 |
1 |
1 |
99 |
f |
[SO4]C:1572 |
x,y,z |
1_555 |
1 |
1 |
185 |
5.4 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.011 |
65 |
|
[EDO]C:1586 |
1 |
1 |
184 |
f |
C |
-y+1,-x+1,-z+1/2 |
8_665 |
1 |
1 |
21596 |
3.7 |
-0.0 |
0.603 |
0 |
0 |
0 |
0.000 |
66 |
|
C |
1 |
1 |
21596 |
◊ |
[SO4]C:1572 |
-y+1,x-y+1,z |
3_665 |
1 |
1 |
185 |
3.4 |
-0.5 |
0.608 |
0 |
0 |
0 |
0.005 |
67 |
|
[CAQ]C:1571 |
1 |
1 |
248 |
f |
[SO4]C:1572 |
x,y,z |
1_555 |
1 |
1 |
185 |
2.0 |
-0.2 |
0.354 |
0 |
0 |
0 |
0.002 |
|