| ## |
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 |
57 |
21560 |
x |
C |
-y+1,x-y+1,z |
3_665 |
247 |
69 |
21560 |
2079.6 |
-24.0 |
0.060 |
33 |
14 |
0 |
0.399 |
2 |
|
C |
206 |
51 |
21560 |
◊ |
B |
x,y,z |
1_555 |
193 |
44 |
7905 |
1754.8 |
-14.8 |
0.191 |
29 |
7 |
0 |
0.256 |
3 |
|
A |
149 |
36 |
6476 |
◊ |
C |
-y+1,x-y+1,z |
3_665 |
159 |
46 |
21560 |
1397.3 |
-11.1 |
0.464 |
33 |
7 |
0 |
0.273 |
4 |
|
B |
96 |
25 |
7905 |
◊ |
C |
-y+1,x-y+1,z |
3_665 |
86 |
24 |
21560 |
816.2 |
-3.5 |
0.362 |
11 |
9 |
0 |
0.063 |
5 |
|
C |
85 |
22 |
21560 |
◊ |
A |
x,y,z |
1_555 |
94 |
32 |
6476 |
811.8 |
-7.1 |
0.339 |
12 |
5 |
0 |
0.143 |
6 |
|
A |
68 |
14 |
6476 |
x |
A |
-y+1,x-y+1,z |
3_665 |
69 |
19 |
6476 |
621.9 |
-6.9 |
0.401 |
10 |
14 |
0 |
0.634 |
7 |
|
C |
47 |
13 |
21560 |
◊ |
C |
x,x-y+1,-z+1/2 |
12_565 |
46 |
13 |
21560 |
376.1 |
-2.1 |
0.535 |
4 |
0 |
0 |
0.018 |
8 |
|
B |
31 |
9 |
7905 |
◊ |
A |
x-y+1,-y+2,-z+1 |
7_676 |
31 |
9 |
6476 |
245.6 |
-1.6 |
0.551 |
1 |
2 |
0 |
0.000 |
9 |
|
C |
23 |
5 |
21560 |
◊ |
A |
x-y+1,-y+2,-z+1 |
7_676 |
22 |
6 |
6476 |
201.5 |
-1.7 |
0.500 |
2 |
0 |
0 |
0.000 |
10 |
|
C |
19 |
5 |
21560 |
◊ |
A |
-x+1,-x+y,-z+1 |
9_656 |
23 |
7 |
6476 |
200.3 |
-2.9 |
0.333 |
1 |
1 |
0 |
0.000 |
11 |
|
B |
20 |
5 |
7905 |
◊ |
A |
x,y,z |
1_555 |
21 |
5 |
6476 |
198.8 |
-2.5 |
0.296 |
4 |
0 |
0 |
0.030 |
12 |
|
B |
15 |
4 |
7905 |
◊ |
B |
x-y+1,-y+2,-z+1 |
7_676 |
15 |
4 |
7905 |
154.6 |
1.4 |
0.775 |
4 |
4 |
0 |
0.000 |
13 |
|
C |
14 |
4 |
21560 |
◊ |
C |
y,x,-z+1 |
11_556 |
14 |
4 |
21560 |
148.9 |
0.0 |
0.671 |
2 |
4 |
0 |
0.000 |
14 |
|
[DBX]C:1587 |
11 |
1 |
311 |
cf |
C |
x,y,z |
1_555 |
21 |
7 |
21560 |
145.7 |
-1.6 |
0.249 |
2 |
0 |
0 |
0.026 |
15 |
|
[DBX]C:1588 |
12 |
1 |
310 |
cf |
C |
x,y,z |
1_555 |
21 |
6 |
21560 |
141.5 |
0.5 |
0.448 |
1 |
0 |
0 |
0.000 |
16 |
|
[SO4]C:1583 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
18 |
10 |
21560 |
116.9 |
-19.1 |
0.550 |
3 |
0 |
0 |
0.221 |
17 |
|
C |
13 |
5 |
21560 |
◊ |
C |
-x+y,y,-z+1/2 |
10_555 |
12 |
5 |
21560 |
112.0 |
0.1 |
0.642 |
1 |
0 |
0 |
0.001 |
18 |
|
[EDO]A:1104 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
6476 |
102.7 |
3.0 |
0.503 |
2 |
0 |
0 |
0.000 |
19 |
|
[SO4]B:1130 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
16 |
5 |
7905 |
101.4 |
-14.3 |
0.826 |
2 |
0 |
0 |
0.135 |
20 |
|
C |
9 |
3 |
21560 |
◊ |
[DBX]C:1587 |
-y+1,x-y+1,z |
3_665 |
11 |
1 |
311 |
98.4 |
0.2 |
0.164 |
0 |
0 |
0 |
0.000 |
21 |
|
[EDO]C:1579 |
4 |
1 |
182 |
◊ |
C |
x,y,z |
1_555 |
15 |
5 |
21560 |
97.2 |
3.1 |
0.522 |
1 |
0 |
0 |
0.000 |
22 |
|
[EDO]C:1576 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
11 |
5 |
21560 |
96.0 |
3.6 |
0.503 |
2 |
0 |
0 |
0.000 |
23 |
|
[EDO]C:1580 |
4 |
1 |
182 |
◊ |
C |
x,y,z |
1_555 |
10 |
7 |
21560 |
95.8 |
3.2 |
0.528 |
4 |
0 |
0 |
0.000 |
24 |
|
[EDO]C:1575 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
16 |
7 |
21560 |
95.6 |
3.4 |
0.548 |
3 |
0 |
0 |
0.000 |
25 |
|
[EDO]C:1578 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
16 |
5 |
21560 |
95.6 |
2.3 |
0.402 |
1 |
0 |
0 |
0.000 |
26 |
|
A |
17 |
8 |
6476 |
◊ |
[EDO]C:1577 |
-y+1,x-y+1,z |
3_665 |
4 |
1 |
188 |
95.5 |
2.6 |
0.521 |
3 |
0 |
0 |
0.000 |
27 |
|
[EDO]A:1103 |
4 |
1 |
188 |
◊ |
A |
x,y,z |
1_555 |
14 |
7 |
6476 |
93.8 |
3.0 |
0.542 |
3 |
0 |
0 |
0.000 |
28 |
|
[EDO]C:1572 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
21560 |
92.2 |
3.0 |
0.455 |
1 |
0 |
0 |
0.000 |
29 |
|
[EDO]C:1573 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
16 |
6 |
21560 |
91.0 |
3.1 |
0.475 |
1 |
0 |
0 |
0.000 |
30 |
|
[EDO]C:1581 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
15 |
5 |
21560 |
89.2 |
3.2 |
0.492 |
1 |
0 |
0 |
0.000 |
31 |
|
[EDO]A:1102 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
14 |
7 |
6476 |
84.8 |
2.2 |
0.456 |
1 |
0 |
0 |
0.000 |
32 |
|
[EDO]C:1574 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
21560 |
83.5 |
2.8 |
0.499 |
1 |
0 |
0 |
0.000 |
33 |
|
[EDO]B:1128 |
4 |
1 |
186 |
◊ |
A |
x-y+1,-y+2,-z+1 |
7_676 |
15 |
5 |
6476 |
81.8 |
1.8 |
0.195 |
1 |
0 |
0 |
0.000 |
34 |
|
[SO4]C:1586 |
5 |
1 |
189 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
21560 |
79.8 |
-11.8 |
0.644 |
2 |
0 |
0 |
0.137 |
35 |
|
[EDO]B:1127 |
4 |
1 |
183 |
◊ |
C |
-y+1,x-y+1,z |
3_665 |
15 |
6 |
21560 |
79.0 |
2.2 |
0.408 |
0 |
0 |
0 |
0.000 |
36 |
|
[SO4]A:1105 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
6476 |
77.6 |
-11.0 |
0.664 |
1 |
0 |
0 |
0.540 |
37 |
|
[EDO]A:1102 |
4 |
1 |
184 |
f |
C |
-y+1,x-y+1,z |
3_665 |
6 |
3 |
21560 |
66.3 |
1.8 |
0.886 |
2 |
0 |
0 |
0.000 |
38 |
|
C |
8 |
3 |
21560 |
◊ |
C |
-y+1,-x+1,-z+1/2 |
8_665 |
6 |
3 |
21560 |
66.1 |
-1.1 |
0.303 |
0 |
0 |
0 |
0.005 |
39 |
|
[SO4]B:1129 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
7905 |
62.7 |
-7.8 |
0.879 |
2 |
0 |
0 |
0.077 |
40 |
|
[SO4]C:1585 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
11 |
5 |
21560 |
61.1 |
-8.8 |
0.663 |
1 |
0 |
0 |
0.099 |
41 |
|
[EDO]B:1128 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
9 |
2 |
7905 |
61.0 |
1.4 |
0.660 |
1 |
0 |
0 |
0.000 |
42 |
|
[EDO]C:1577 |
4 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
21560 |
55.5 |
1.1 |
0.816 |
2 |
0 |
0 |
0.000 |
43 |
|
[EDO]C:1582 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
21560 |
50.8 |
1.0 |
0.846 |
3 |
0 |
0 |
0.004 |
44 |
|
[EDO]B:1127 |
3 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
7905 |
46.5 |
1.5 |
0.854 |
1 |
0 |
0 |
0.000 |
45 |
|
[EDO]C:1579 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
7905 |
46.3 |
0.7 |
0.705 |
1 |
0 |
0 |
0.000 |
46 |
|
[NI]C:601 |
1 |
1 |
115 |
f |
C |
x,y,z |
1_555 |
10 |
8 |
21560 |
40.8 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.088 |
47 |
|
[EDO]C:1575 |
3 |
1 |
186 |
f |
C |
x,x-y+1,-z+1/2 |
12_565 |
6 |
2 |
21560 |
39.5 |
0.6 |
0.733 |
1 |
0 |
0 |
0.000 |
48 |
|
[NI]C:600 |
1 |
1 |
115 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
21560 |
38.9 |
-8.3 |
0.000 |
0 |
0 |
0 |
0.089 |
49 |
|
[EDO]A:1103 |
4 |
1 |
188 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
21560 |
37.2 |
1.6 |
0.953 |
0 |
0 |
0 |
0.000 |
50 |
|
[SO4]A:1105 |
3 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
21560 |
36.5 |
-3.3 |
0.980 |
1 |
0 |
0 |
0.041 |
51 |
|
C |
2 |
1 |
21560 |
f |
[EDO]C:1576 |
-y+1,x-y+1,z |
3_665 |
3 |
1 |
184 |
33.4 |
0.7 |
0.286 |
0 |
0 |
0 |
0.000 |
52 |
|
[EDO]C:1574 |
3 |
1 |
183 |
◊ |
C |
x,x-y+1,-z+1/2 |
12_565 |
2 |
1 |
21560 |
32.5 |
1.0 |
0.953 |
1 |
0 |
0 |
0.000 |
53 |
|
[OH]C:1584 |
1 |
1 |
99 |
f |
C |
x,y,z |
1_555 |
13 |
10 |
21560 |
31.9 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.050 |
54 |
|
[SO4]C:1585 |
3 |
1 |
187 |
◊ |
[EDO]C:1573 |
x,x-y+1,-z+1/2 |
12_565 |
3 |
1 |
184 |
31.8 |
-3.2 |
0.996 |
1 |
0 |
0 |
0.034 |
55 |
|
C |
6 |
3 |
21560 |
f |
[EDO]C:1578 |
-y+1,x-y+1,z |
3_665 |
3 |
1 |
185 |
29.9 |
0.2 |
0.723 |
1 |
0 |
0 |
0.003 |
56 |
|
B |
1 |
1 |
7905 |
◊ |
[EDO]C:1578 |
-y+1,x-y+1,z |
3_665 |
3 |
1 |
185 |
28.3 |
1.1 |
0.958 |
0 |
0 |
0 |
0.000 |
57 |
|
A |
4 |
2 |
6476 |
f |
[EDO]A:1103 |
-y+1,x-y+1,z |
3_665 |
3 |
1 |
188 |
24.1 |
0.4 |
0.748 |
1 |
0 |
0 |
0.001 |
58 |
|
A |
3 |
1 |
6476 |
◊ |
[DBX]C:1587 |
-y+1,x-y+1,z |
3_665 |
3 |
1 |
311 |
21.3 |
-0.4 |
0.456 |
0 |
0 |
0 |
0.004 |
59 |
|
[OH]C:1584 |
1 |
1 |
99 |
f |
[NI]C:601 |
x,y,z |
1_555 |
1 |
1 |
115 |
21.2 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.035 |
60 |
|
[OH]C:1584 |
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 |
61 |
|
[EDO]C:1582 |
1 |
1 |
184 |
f |
[EDO]C:1581 |
x,y,z |
1_555 |
3 |
1 |
183 |
20.9 |
0.9 |
1.000 |
0 |
0 |
0 |
0.000 |
62 |
|
B |
3 |
1 |
7905 |
f |
[EDO]C:1580 |
-y+1,x-y+1,z |
3_665 |
1 |
1 |
182 |
19.0 |
0.8 |
0.943 |
1 |
0 |
0 |
0.000 |
63 |
|
C |
3 |
2 |
21560 |
◊ |
[EDO]C:1577 |
-y+1,x-y+1,z |
3_665 |
2 |
1 |
188 |
19.0 |
0.7 |
0.884 |
0 |
0 |
0 |
0.000 |
64 |
|
[SO4]C:1585 |
2 |
1 |
187 |
◊ |
C |
x,x-y+1,-z+1/2 |
12_565 |
1 |
1 |
21560 |
18.0 |
-2.0 |
0.925 |
1 |
0 |
0 |
0.022 |
65 |
|
[NI]C:601 |
1 |
1 |
115 |
f |
[NI]C:600 |
x,y,z |
1_555 |
1 |
1 |
115 |
15.9 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.034 |
66 |
|
[EDO]C:1575 |
1 |
1 |
186 |
◊ |
[EDO]C:1574 |
x,y,z |
1_555 |
2 |
1 |
183 |
11.9 |
0.4 |
1.000 |
0 |
0 |
0 |
0.000 |
67 |
|
[NI]C:600 |
1 |
1 |
115 |
f |
[SO4]C:1583 |
x,y,z |
1_555 |
3 |
1 |
188 |
10.4 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.023 |
68 |
|
[EDO]C:1573 |
2 |
1 |
184 |
◊ |
C |
x,x-y+1,-z+1/2 |
12_565 |
2 |
2 |
21560 |
5.8 |
0.0 |
0.655 |
0 |
0 |
0 |
0.000 |
69 |
|
[OH]C:1584 |
1 |
1 |
99 |
f |
[SO4]C:1583 |
x,y,z |
1_555 |
2 |
1 |
188 |
5.7 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.012 |
70 |
|
C |
1 |
1 |
21560 |
◊ |
[SO4]C:1583 |
-y+1,x-y+1,z |
3_665 |
1 |
1 |
188 |
3.6 |
-0.5 |
0.603 |
0 |
0 |
0 |
0.005 |
|