## |
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 |
105 |
26 |
6567 |
◊ |
C |
x,y,z |
1_555 |
105 |
27 |
6685 |
997.4 |
-9.1 |
0.143 |
10 |
0 |
0 |
0.046 |
2 |
|
B |
99 |
26 |
6526 |
◊ |
A |
x,y,z |
1_555 |
106 |
26 |
6551 |
962.9 |
-9.2 |
0.146 |
10 |
0 |
0 |
0.046 |
Average: |
980.1 |
-9.2 |
0.144 |
10 |
0 |
0 |
0.046 |
2 |
3 |
|
D |
52 |
13 |
6567 |
◊ |
C |
-x+2,y-1/2,-z+2 |
2_747 |
44 |
15 |
6685 |
436.6 |
3.0 |
0.792 |
5 |
4 |
0 |
0.000 |
3 |
4 |
|
C |
48 |
15 |
6685 |
◊ |
A |
x,y,z |
1_555 |
47 |
15 |
6551 |
412.7 |
-2.4 |
0.356 |
1 |
0 |
0 |
0.014 |
5 |
|
D |
43 |
14 |
6567 |
◊ |
B |
x,y,z |
1_555 |
43 |
13 |
6526 |
361.9 |
-4.4 |
0.164 |
2 |
0 |
0 |
0.014 |
Average: |
387.3 |
-3.4 |
0.260 |
2 |
0 |
0 |
0.014 |
4 |
6 |
|
D |
46 |
11 |
6567 |
◊ |
A |
x,y,z |
1_555 |
45 |
10 |
6551 |
330.6 |
-1.6 |
0.458 |
7 |
0 |
0 |
0.013 |
7 |
|
C |
44 |
11 |
6685 |
◊ |
B |
x,y,z |
1_555 |
46 |
11 |
6526 |
329.9 |
-1.8 |
0.417 |
7 |
0 |
0 |
0.013 |
Average: |
330.3 |
-1.7 |
0.437 |
7 |
0 |
0 |
0.013 |
5 |
8 |
|
B |
26 |
4 |
6526 |
◊ |
A |
x-1,y,z |
1_455 |
23 |
8 |
6551 |
229.7 |
-1.6 |
0.400 |
0 |
0 |
0 |
0.000 |
6 |
9 |
|
B |
27 |
10 |
6526 |
◊ |
D |
x,y,z-1 |
1_554 |
28 |
11 |
6567 |
202.2 |
-0.4 |
0.551 |
0 |
3 |
0 |
0.002 |
7 |
10 |
|
A |
17 |
4 |
6551 |
◊ |
C |
x-1,y,z-1 |
1_454 |
23 |
10 |
6685 |
189.6 |
1.5 |
0.732 |
6 |
2 |
0 |
0.000 |
8 |
11 |
|
B |
13 |
4 |
6526 |
◊ |
A |
-x+1,y-1/2,-z+1 |
2_646 |
15 |
5 |
6551 |
134.4 |
1.1 |
0.738 |
3 |
0 |
0 |
0.000 |
9 |
12 |
|
B |
13 |
4 |
6526 |
◊ |
D |
x-1,y,z |
1_455 |
10 |
4 |
6567 |
104.2 |
0.9 |
0.729 |
1 |
0 |
0 |
0.000 |
10 |
13 |
|
C |
12 |
3 |
6685 |
x |
C |
x-1,y,z |
1_455 |
13 |
6 |
6685 |
89.3 |
0.1 |
0.558 |
0 |
0 |
0 |
0.000 |
11 |
14 |
|
[SO4]A:1102 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
6551 |
85.4 |
-12.8 |
0.697 |
4 |
0 |
0 |
0.049 |
12 |
15 |
|
[SO4]B:1104 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
6526 |
78.4 |
-11.0 |
0.714 |
4 |
0 |
0 |
0.034 |
13 |
16 |
|
[SO4]D:1103 |
5 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
14 |
6 |
6567 |
76.7 |
-10.7 |
0.721 |
4 |
0 |
0 |
0.033 |
14 |
17 |
|
[BR]D:1024 |
1 |
1 |
133 |
f |
D |
x,y,z |
1_555 |
11 |
6 |
6567 |
66.6 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.077 |
18 |
|
[BR]A:1021 |
1 |
1 |
133 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
6551 |
66.4 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.077 |
19 |
|
[BR]B:1022 |
1 |
1 |
133 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
6526 |
66.1 |
-10.8 |
0.000 |
0 |
0 |
0 |
0.077 |
20 |
|
[BR]C:1023 |
1 |
1 |
133 |
f |
C |
x,y,z |
1_555 |
11 |
6 |
6685 |
63.6 |
-10.7 |
0.000 |
0 |
0 |
0 |
0.077 |
Average: |
65.7 |
-10.8 |
0.000 |
0 |
0 |
0 |
0.077 |
15 |
21 |
|
[SO4]A:1100 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
6526 |
64.6 |
-8.3 |
0.857 |
2 |
0 |
0 |
0.024 |
16 |
22 |
|
[SO4]C:1101 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
6567 |
63.1 |
-7.9 |
0.855 |
3 |
0 |
0 |
0.033 |
17 |
23 |
|
B |
7 |
3 |
6526 |
◊ |
A |
-x+2,y-1/2,-z+1 |
2_746 |
6 |
4 |
6551 |
61.9 |
0.3 |
0.651 |
0 |
0 |
0 |
0.000 |
18 |
24 |
|
[SO4]A:1102 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
8 |
4 |
6685 |
59.8 |
-7.8 |
0.565 |
2 |
0 |
0 |
0.030 |
19 |
25 |
|
D |
10 |
3 |
6567 |
◊ |
A |
-x+2,y-1/2,-z+2 |
2_747 |
8 |
3 |
6551 |
58.9 |
1.2 |
0.718 |
2 |
0 |
0 |
0.000 |
20 |
26 |
|
[SO4]A:1100 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
6551 |
58.3 |
-7.1 |
0.875 |
3 |
0 |
0 |
0.021 |
21 |
27 |
|
[SO4]C:1101 |
4 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
6685 |
57.1 |
-7.1 |
0.853 |
3 |
0 |
0 |
0.029 |
22 |
28 |
|
C |
5 |
3 |
6685 |
◊ |
D |
x-1,y,z |
1_455 |
6 |
3 |
6567 |
57.0 |
0.7 |
0.671 |
1 |
1 |
0 |
0.000 |
23 |
29 |
|
[SO4]D:1103 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
6526 |
53.0 |
-7.0 |
0.557 |
1 |
0 |
0 |
0.020 |
24 |
30 |
|
[SO4]B:1104 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
7 |
4 |
6567 |
52.0 |
-6.8 |
0.419 |
0 |
0 |
0 |
0.018 |
25 |
31 |
|
[ZN]A:1009 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
6 |
2 |
6551 |
50.8 |
-31.9 |
0.000 |
0 |
0 |
0 |
0.168 |
32 |
|
[ZN]D:1012 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
5 |
3 |
6567 |
50.0 |
-31.8 |
0.000 |
0 |
0 |
0 |
0.168 |
33 |
|
[ZN]B:1010 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
6526 |
48.9 |
-31.1 |
0.000 |
0 |
0 |
0 |
0.168 |
Average: |
49.9 |
-31.6 |
0.000 |
0 |
0 |
0 |
0.168 |
26 |
34 |
|
[ZN]A:1013 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
6551 |
49.1 |
-31.6 |
0.000 |
0 |
0 |
0 |
0.205 |
35 |
|
[ZN]C:1015 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
10 |
3 |
6685 |
48.1 |
-28.9 |
0.000 |
0 |
0 |
0 |
0.205 |
36 |
|
[ZN]B:1014 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
6526 |
40.8 |
-23.6 |
0.000 |
0 |
0 |
0 |
0.205 |
37 |
|
[ZN]D:1016 |
1 |
1 |
98 |
cf |
D |
x,y,z |
1_555 |
10 |
3 |
6567 |
38.5 |
-22.6 |
0.000 |
0 |
0 |
0 |
0.205 |
Average: |
44.1 |
-26.7 |
0.000 |
0 |
0 |
0 |
0.205 |
27 |
38 |
|
[ZN]C:1003 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
5 |
6685 |
43.0 |
-27.2 |
0.000 |
0 |
0 |
0 |
0.187 |
39 |
|
[ZN]D:1004 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
10 |
5 |
6567 |
40.4 |
-25.1 |
0.000 |
0 |
0 |
0 |
0.187 |
40 |
|
[ZN]A:1001 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
6551 |
40.2 |
-24.8 |
0.000 |
0 |
0 |
0 |
0.187 |
41 |
|
[ZN]B:1002 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
6526 |
39.7 |
-24.4 |
0.000 |
0 |
0 |
0 |
0.187 |
Average: |
40.8 |
-25.4 |
0.000 |
0 |
0 |
0 |
0.187 |
28 |
42 |
|
[ZN]A:1005 |
1 |
1 |
98 |
cf |
A |
x,y,z |
1_555 |
6 |
4 |
6551 |
42.5 |
-29.0 |
0.000 |
0 |
0 |
0 |
0.205 |
43 |
|
[ZN]B:1006 |
1 |
1 |
98 |
cf |
B |
x,y,z |
1_555 |
7 |
4 |
6526 |
41.5 |
-27.7 |
0.000 |
0 |
0 |
0 |
0.205 |
44 |
|
[ZN]D:1008 |
1 |
1 |
98 |
cf |
D |
x,y,z |
1_555 |
7 |
4 |
6567 |
41.5 |
-30.2 |
0.000 |
0 |
0 |
0 |
0.205 |
45 |
|
[ZN]C:1007 |
1 |
1 |
98 |
cf |
C |
x,y,z |
1_555 |
9 |
4 |
6685 |
38.5 |
-27.2 |
0.000 |
0 |
0 |
0 |
0.205 |
Average: |
41.0 |
-28.5 |
0.000 |
0 |
0 |
0 |
0.205 |
29 |
46 |
|
A |
6 |
3 |
6551 |
◊ |
D |
x,y,z-1 |
1_554 |
3 |
2 |
6567 |
41.4 |
0.3 |
0.694 |
1 |
0 |
0 |
0.000 |
47 |
|
B |
5 |
2 |
6526 |
◊ |
C |
x,y,z-1 |
1_554 |
4 |
3 |
6685 |
32.1 |
0.1 |
0.581 |
0 |
0 |
0 |
0.000 |
Average: |
36.7 |
0.2 |
0.637 |
1 |
0 |
0 |
0.000 |
30 |
48 |
|
B |
3 |
1 |
6526 |
◊ |
[ZN]D:1016 |
x,y,z-1 |
1_554 |
1 |
1 |
98 |
31.4 |
-12.8 |
0.000 |
0 |
0 |
0 |
0.067 |
49 |
|
[ZN]B:1014 |
1 |
1 |
98 |
◊ |
D |
x,y,z-1 |
1_554 |
3 |
1 |
6567 |
30.2 |
-12.3 |
0.000 |
0 |
0 |
0 |
0.067 |
Average: |
30.8 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.067 |
31 |
50 |
|
D |
3 |
1 |
6567 |
◊ |
[ZN]C:1007 |
-x+2,y-1/2,-z+2 |
2_747 |
1 |
1 |
98 |
29.5 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.043 |
32 |
51 |
|
[BR]D:1024 |
1 |
1 |
133 |
f |
[ZN]D:1004 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.1 |
-13.3 |
0.000 |
0 |
0 |
0 |
0.047 |
33 |
52 |
|
[BR]C:1023 |
1 |
1 |
133 |
f |
[ZN]C:1003 |
x,y,z |
1_555 |
1 |
1 |
98 |
25.4 |
-13.3 |
0.000 |
0 |
0 |
0 |
0.048 |
34 |
53 |
|
[BR]B:1022 |
1 |
1 |
133 |
f |
[ZN]B:1002 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.6 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.033 |
35 |
54 |
|
[BR]A:1021 |
1 |
1 |
133 |
f |
[ZN]A:1001 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.6 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.042 |
36 |
55 |
|
[SO4]D:1103 |
3 |
1 |
186 |
f |
[SO4]B:1104 |
x,y,z |
1_555 |
3 |
1 |
184 |
22.8 |
-5.2 |
0.992 |
0 |
0 |
0 |
0.014 |
37 |
56 |
|
[ZN]B:1010 |
1 |
1 |
98 |
f |
[ZN]B:1006 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.1 |
-15.3 |
0.000 |
0 |
0 |
0 |
0.041 |
38 |
57 |
|
[ZN]D:1012 |
1 |
1 |
98 |
f |
[ZN]D:1008 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.8 |
-12.7 |
0.000 |
0 |
0 |
0 |
0.045 |
39 |
58 |
|
[ZN]A:1009 |
1 |
1 |
98 |
f |
[ZN]A:1005 |
x,y,z |
1_555 |
1 |
1 |
98 |
12.9 |
-10.3 |
0.000 |
0 |
0 |
0 |
0.035 |
40 |
59 |
|
[ZN]A:1013 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
6526 |
12.7 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.025 |
60 |
|
[ZN]D:1016 |
1 |
1 |
98 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
6685 |
9.5 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.025 |
61 |
|
[ZN]C:1015 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
6567 |
8.7 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.025 |
62 |
|
[ZN]B:1014 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
6551 |
8.1 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.025 |
Average: |
9.8 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.025 |
41 |
63 |
|
[SO4]B:1104 |
1 |
1 |
184 |
f |
[ZN]B:1002 |
x,y,z |
1_555 |
1 |
1 |
98 |
8.4 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.013 |
64 |
|
[SO4]D:1103 |
1 |
1 |
186 |
f |
[ZN]B:1002 |
x,y,z |
1_555 |
1 |
1 |
98 |
1.7 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.013 |
65 |
|
[SO4]A:1102 |
1 |
1 |
185 |
f |
[ZN]A:1005 |
x,y,z |
1_555 |
1 |
1 |
98 |
0.4 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.013 |
Average: |
3.5 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.013 |
42 |
66 |
|
[SO4]A:1102 |
2 |
1 |
185 |
f |
[ZN]A:1001 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.6 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.012 |
43 |
67 |
|
C |
2 |
1 |
6685 |
◊ |
[ZN]C:1015 |
x-1,y,z |
1_455 |
1 |
1 |
98 |
6.7 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
44 |
68 |
|
[BR]A:1021 |
1 |
1 |
133 |
f |
[ZN]A:1005 |
x,y,z |
1_555 |
1 |
1 |
98 |
6.3 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.011 |
45 |
69 |
|
[SO4]D:1103 |
1 |
1 |
186 |
◊ |
[ZN]D:1004 |
x,y,z |
1_555 |
1 |
1 |
98 |
5.7 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.008 |
46 |
70 |
|
[ZN]A:1005 |
1 |
1 |
98 |
f |
[ZN]A:1001 |
x,y,z |
1_555 |
1 |
1 |
98 |
5.5 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.015 |
47 |
71 |
|
D |
3 |
1 |
6567 |
◊ |
[BR]C:1023 |
-x+2,y-1/2,-z+2 |
2_747 |
1 |
1 |
133 |
5.4 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.002 |
48 |
72 |
|
[SO4]D:1103 |
1 |
1 |
186 |
◊ |
[ZN]D:1008 |
x,y,z |
1_555 |
1 |
1 |
98 |
3.5 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.005 |
49 |
73 |
|
B |
1 |
1 |
6526 |
◊ |
C |
-x+2,y-1/2,-z+2 |
2_747 |
1 |
1 |
6685 |
3.3 |
0.1 |
0.712 |
0 |
0 |
0 |
0.000 |
50 |
74 |
|
D |
3 |
1 |
6567 |
◊ |
[ZN]C:1003 |
-x+2,y-1/2,-z+2 |
2_747 |
1 |
1 |
98 |
3.1 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.004 |
51 |
75 |
|
[SO4]B:1104 |
1 |
1 |
184 |
f |
[ZN]B:1006 |
x,y,z |
1_555 |
1 |
1 |
98 |
3.0 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.004 |
52 |
76 |
|
[ZN]D:1008 |
1 |
1 |
98 |
f |
[ZN]D:1004 |
x,y,z |
1_555 |
1 |
1 |
98 |
3.0 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.009 |
53 |
77 |
|
[ZN]B:1006 |
1 |
1 |
98 |
f |
[ZN]B:1002 |
x,y,z |
1_555 |
1 |
1 |
98 |
2.8 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.006 |
54 |
78 |
|
[BR]B:1022 |
1 |
1 |
133 |
f |
[ZN]B:1006 |
x,y,z |
1_555 |
1 |
1 |
98 |
2.2 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.003 |
55 |
79 |
|
[BR]D:1024 |
1 |
1 |
133 |
f |
[ZN]D:1008 |
x,y,z |
1_555 |
1 |
1 |
98 |
1.9 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.004 |
56 |
80 |
|
[SO4]B:1104 |
1 |
1 |
184 |
◊ |
[ZN]D:1004 |
x,y,z |
1_555 |
1 |
1 |
98 |
0.6 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.000 |
|