## |
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 |
99 |
26 |
15475 |
◊ |
B |
x,y,z |
1_555 |
100 |
26 |
15128 |
841.6 |
0.3 |
0.758 |
14 |
13 |
0 |
0.000 |
2 |
|
C |
93 |
25 |
15135 |
◊ |
A |
x,y,z |
1_555 |
88 |
24 |
15169 |
826.3 |
1.8 |
0.810 |
17 |
17 |
0 |
0.000 |
Average: |
834.0 |
1.0 |
0.784 |
16 |
15 |
0 |
0.000 |
2 |
3 |
|
B |
83 |
25 |
15128 |
◊ |
A |
x,y,z |
1_555 |
78 |
23 |
15169 |
833.1 |
-1.2 |
0.629 |
16 |
8 |
0 |
0.000 |
4 |
|
D |
78 |
23 |
15475 |
◊ |
C |
x,y,z |
1_555 |
78 |
24 |
15135 |
731.1 |
-1.6 |
0.601 |
16 |
6 |
0 |
0.000 |
Average: |
782.1 |
-1.4 |
0.615 |
16 |
7 |
0 |
0.000 |
3 |
5 |
|
D |
52 |
15 |
15475 |
◊ |
A |
x-1/2,-y+1/2,-z |
4_455 |
47 |
12 |
15169 |
468.4 |
-5.8 |
0.169 |
1 |
1 |
0 |
0.000 |
4 |
6 |
|
[ROF]B:902 |
26 |
1 |
601 |
f |
B |
x,y,z |
1_555 |
60 |
23 |
15128 |
422.5 |
-8.2 |
0.376 |
4 |
0 |
0 |
0.013 |
7 |
|
[ROF]D:904 |
26 |
1 |
601 |
f |
D |
x,y,z |
1_555 |
61 |
23 |
15475 |
415.7 |
-7.1 |
0.424 |
3 |
0 |
0 |
0.013 |
8 |
|
[ROF]A:901 |
26 |
1 |
602 |
f |
A |
x,y,z |
1_555 |
61 |
23 |
15169 |
415.1 |
-7.0 |
0.394 |
4 |
0 |
0 |
0.013 |
9 |
|
[ROF]C:903 |
26 |
1 |
599 |
f |
C |
x,y,z |
1_555 |
57 |
21 |
15135 |
414.2 |
-8.5 |
0.336 |
2 |
0 |
0 |
0.013 |
Average: |
416.9 |
-7.7 |
0.382 |
3 |
0 |
0 |
0.013 |
5 |
10 |
|
C |
44 |
15 |
15135 |
◊ |
A |
-x,y-1/2,-z+1/2 |
3_545 |
29 |
8 |
15169 |
352.9 |
-2.9 |
0.335 |
4 |
2 |
0 |
0.000 |
6 |
11 |
|
C |
29 |
10 |
15135 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
36 |
14 |
15128 |
329.0 |
-1.1 |
0.536 |
3 |
1 |
0 |
0.000 |
7 |
12 |
|
D |
31 |
9 |
15475 |
◊ |
C |
-x-1/2,-y,z-1/2 |
2_454 |
29 |
8 |
15135 |
258.0 |
0.3 |
0.682 |
6 |
0 |
0 |
0.000 |
8 |
13 |
|
D |
22 |
7 |
15475 |
◊ |
A |
x,y,z |
1_555 |
22 |
7 |
15169 |
218.9 |
3.6 |
0.930 |
7 |
10 |
0 |
0.000 |
14 |
|
C |
17 |
6 |
15135 |
◊ |
B |
x,y,z |
1_555 |
18 |
7 |
15128 |
157.0 |
2.0 |
0.852 |
1 |
3 |
0 |
0.000 |
Average: |
187.9 |
2.8 |
0.891 |
4 |
7 |
0 |
0.000 |
9 |
15 |
|
B |
26 |
7 |
15128 |
◊ |
A |
-x+1/2,-y,z-1/2 |
2_554 |
24 |
7 |
15169 |
210.4 |
-0.9 |
0.506 |
5 |
0 |
0 |
0.000 |
10 |
16 |
|
[EDO]A:7 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
23 |
7 |
15169 |
114.9 |
2.9 |
0.386 |
0 |
0 |
0 |
0.000 |
11 |
17 |
|
[SO4]B:3 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
17 |
6 |
15128 |
111.7 |
-18.1 |
0.627 |
2 |
0 |
0 |
0.025 |
12 |
18 |
|
[SO4]C:2 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
16 |
6 |
15135 |
108.4 |
-18.2 |
0.685 |
5 |
0 |
0 |
0.026 |
13 |
19 |
|
[EDO]A:9 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
15169 |
106.6 |
2.1 |
0.325 |
3 |
0 |
0 |
0.000 |
14 |
20 |
|
[SO4]D:1 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
15475 |
100.9 |
-16.8 |
0.639 |
3 |
0 |
0 |
0.025 |
15 |
21 |
|
[SO4]A:4 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
15169 |
98.7 |
-16.9 |
0.647 |
3 |
0 |
0 |
0.024 |
16 |
22 |
|
[EDO]B:624 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
12 |
7 |
15475 |
87.1 |
2.7 |
0.462 |
0 |
0 |
0 |
0.000 |
17 |
23 |
|
[EDO]D:2 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
12 |
4 |
15475 |
86.7 |
2.8 |
0.313 |
3 |
0 |
0 |
0.000 |
18 |
24 |
|
[EDO]C:5 |
4 |
1 |
182 |
◊ |
C |
x,y,z |
1_555 |
12 |
4 |
15135 |
85.3 |
3.1 |
0.314 |
3 |
0 |
0 |
0.000 |
19 |
25 |
|
[EDO]B:8 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
15128 |
84.5 |
2.7 |
0.295 |
3 |
0 |
0 |
0.000 |
20 |
26 |
|
[EDO]D:10 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
12 |
7 |
15128 |
83.0 |
3.1 |
0.493 |
0 |
0 |
0 |
0.000 |
21 |
27 |
|
[EDO]A:6 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
11 |
7 |
15135 |
80.8 |
1.9 |
0.288 |
2 |
0 |
0 |
0.000 |
22 |
28 |
|
D |
14 |
4 |
15475 |
◊ |
B |
x-1/2,-y-1/2,-z |
4_445 |
7 |
3 |
15128 |
73.4 |
-0.6 |
0.456 |
0 |
0 |
0 |
0.000 |
23 |
29 |
|
[EDO]A:6 |
4 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
15169 |
68.6 |
2.7 |
0.505 |
0 |
0 |
0 |
0.000 |
24 |
30 |
|
[EDO]D:10 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
15475 |
65.8 |
1.6 |
0.850 |
2 |
0 |
0 |
0.000 |
25 |
31 |
|
[EDO]B:624 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
15128 |
64.7 |
1.6 |
0.818 |
1 |
0 |
0 |
0.000 |
26 |
32 |
|
D |
6 |
3 |
15475 |
◊ |
B |
x-1/2,-y+1/2,-z |
4_455 |
9 |
4 |
15128 |
59.9 |
-0.3 |
0.503 |
0 |
0 |
0 |
0.000 |
27 |
33 |
|
[MG]C:806 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
15 |
8 |
15135 |
53.1 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.010 |
34 |
|
[MG]B:804 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
13 |
8 |
15128 |
51.2 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.010 |
35 |
|
[MG]A:802 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
11 |
7 |
15169 |
49.9 |
-7.2 |
0.000 |
0 |
0 |
0 |
0.010 |
36 |
|
[MG]D:808 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
12 |
7 |
15475 |
49.9 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.010 |
Average: |
51.0 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.010 |
28 |
37 |
|
[EDO]B:8 |
3 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
15169 |
52.1 |
1.8 |
0.287 |
0 |
0 |
0 |
0.000 |
29 |
38 |
|
[EDO]C:5 |
3 |
1 |
182 |
f |
D |
x,y,z |
1_555 |
10 |
3 |
15475 |
47.5 |
1.3 |
0.266 |
0 |
0 |
0 |
0.000 |
30 |
39 |
|
[EDO]D:2 |
3 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
15135 |
44.7 |
1.5 |
0.280 |
0 |
0 |
0 |
0.000 |
31 |
40 |
|
[ZN]C:805 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
8 |
4 |
15135 |
41.8 |
-31.4 |
0.000 |
0 |
0 |
0 |
0.042 |
41 |
|
[ZN]B:803 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
15128 |
41.3 |
-30.8 |
0.000 |
0 |
0 |
0 |
0.042 |
42 |
|
[ZN]D:807 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
6 |
4 |
15475 |
41.0 |
-30.7 |
0.000 |
0 |
0 |
0 |
0.042 |
43 |
|
[ZN]A:801 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
6 |
3 |
15169 |
40.2 |
-30.2 |
0.000 |
0 |
0 |
0 |
0.042 |
Average: |
41.1 |
-30.8 |
0.000 |
0 |
0 |
0 |
0.042 |
32 |
44 |
|
D |
7 |
4 |
15475 |
x |
D |
x-1/2,-y+1/2,-z |
4_455 |
5 |
3 |
15475 |
39.2 |
-1.0 |
0.295 |
0 |
0 |
0 |
0.000 |
33 |
45 |
|
[ROF]B:902 |
3 |
1 |
601 |
f |
[MG]B:804 |
x,y,z |
1_555 |
1 |
1 |
98 |
20.0 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.002 |
46 |
|
[ROF]A:901 |
3 |
1 |
602 |
f |
[MG]A:802 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.4 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.002 |
47 |
|
[ROF]D:904 |
3 |
1 |
601 |
f |
[MG]D:808 |
x,y,z |
1_555 |
1 |
1 |
98 |
17.5 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.002 |
48 |
|
[ROF]C:903 |
3 |
1 |
599 |
f |
[MG]C:806 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.0 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.002 |
Average: |
18.2 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.002 |
34 |
49 |
|
[ROF]B:902 |
4 |
1 |
601 |
f |
[ZN]B:803 |
x,y,z |
1_555 |
1 |
1 |
98 |
11.6 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.006 |
50 |
|
[ROF]A:901 |
4 |
1 |
602 |
f |
[ZN]A:801 |
x,y,z |
1_555 |
1 |
1 |
98 |
11.2 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.006 |
51 |
|
[ROF]C:903 |
4 |
1 |
599 |
f |
[ZN]C:805 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.9 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.006 |
52 |
|
[ROF]D:904 |
4 |
1 |
601 |
f |
[ZN]D:807 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.8 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.006 |
Average: |
11.1 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.006 |
35 |
53 |
|
[MG]A:802 |
1 |
1 |
98 |
f |
[ZN]A:801 |
x,y,z |
1_555 |
1 |
1 |
98 |
11.5 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.008 |
36 |
54 |
|
[MG]D:808 |
1 |
1 |
98 |
f |
[ZN]D:807 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.9 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.007 |
37 |
55 |
|
[MG]C:806 |
1 |
1 |
98 |
f |
[ZN]C:805 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.3 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.007 |
38 |
56 |
|
B |
4 |
2 |
15128 |
x |
B |
x-1/2,-y-1/2,-z |
4_445 |
5 |
4 |
15128 |
10.1 |
-0.1 |
0.563 |
0 |
0 |
0 |
0.000 |
39 |
57 |
|
[EDO]A:9 |
2 |
1 |
184 |
f |
[ROF]A:901 |
x,y,z |
1_555 |
2 |
1 |
602 |
9.4 |
-0.6 |
0.428 |
0 |
0 |
0 |
0.000 |
40 |
58 |
|
[MG]B:804 |
1 |
1 |
98 |
f |
[ZN]B:803 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.2 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.006 |
41 |
59 |
|
[EDO]A:7 |
1 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
15128 |
0.2 |
0.0 |
0.806 |
0 |
0 |
0 |
0.000 |
|