## |
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 |
|
N |
377 |
95 |
14114 |
◊ |
B |
x,y,z |
1_555 |
355 |
83 |
11813 |
3546.5 |
-28.2 |
0.192 |
55 |
19 |
0 |
0.452 |
2 |
|
O |
380 |
96 |
14077 |
◊ |
C |
x,y,z |
1_555 |
352 |
83 |
11720 |
3537.7 |
-26.7 |
0.224 |
57 |
20 |
0 |
0.452 |
3 |
|
M |
376 |
95 |
14101 |
◊ |
A |
x,y,z |
1_555 |
354 |
83 |
11764 |
3515.5 |
-27.5 |
0.239 |
53 |
20 |
0 |
0.452 |
Average: |
3533.2 |
-27.5 |
0.218 |
55 |
20 |
0 |
0.452 |
2 |
4 |
|
O |
164 |
43 |
14077 |
◊ |
O |
-x,y,-z |
3_555 |
165 |
43 |
14077 |
1655.0 |
-31.3 |
0.013 |
6 |
0 |
0 |
0.295 |
5 |
|
M |
165 |
43 |
14101 |
◊ |
M |
-x,-y,z |
2_555 |
162 |
43 |
14101 |
1639.6 |
-30.9 |
0.013 |
6 |
0 |
0 |
0.295 |
6 |
|
N |
166 |
43 |
14114 |
◊ |
N |
x,-y,-z |
4_555 |
166 |
43 |
14114 |
1634.7 |
-30.6 |
0.014 |
6 |
0 |
0 |
0.295 |
Average: |
1643.1 |
-30.9 |
0.013 |
6 |
0 |
0 |
0.295 |
3 |
7 |
|
N |
39 |
12 |
14114 |
◊ |
M |
-x,-y,z |
2_555 |
46 |
18 |
14101 |
414.0 |
-1.4 |
0.468 |
10 |
0 |
0 |
0.081 |
8 |
|
O |
39 |
12 |
14077 |
◊ |
N |
x,-y,-z |
4_555 |
44 |
17 |
14114 |
412.4 |
0.0 |
0.505 |
10 |
0 |
0 |
0.081 |
9 |
|
O |
46 |
18 |
14077 |
◊ |
M |
-x,y,-z |
3_555 |
40 |
11 |
14101 |
411.9 |
-1.4 |
0.478 |
11 |
0 |
0 |
0.081 |
Average: |
412.8 |
-0.9 |
0.484 |
10 |
0 |
0 |
0.081 |
4 |
10 |
|
O |
32 |
11 |
14077 |
◊ |
M |
x,y,z |
1_555 |
33 |
11 |
14101 |
325.7 |
-1.8 |
0.583 |
5 |
1 |
0 |
0.063 |
11 |
|
N |
34 |
12 |
14114 |
◊ |
M |
x,y,z |
1_555 |
33 |
11 |
14101 |
319.9 |
-2.6 |
0.510 |
4 |
0 |
0 |
0.063 |
12 |
|
O |
31 |
11 |
14077 |
◊ |
N |
x,y,z |
1_555 |
33 |
10 |
14114 |
318.9 |
-1.9 |
0.576 |
5 |
1 |
0 |
0.063 |
Average: |
321.5 |
-2.1 |
0.556 |
5 |
1 |
0 |
0.063 |
5 |
13 |
|
B |
32 |
12 |
11813 |
◊ |
A |
x-1/2,-y-1/2,-z-1/2 |
8_444 |
36 |
13 |
11764 |
317.9 |
1.7 |
0.788 |
7 |
2 |
0 |
0.000 |
6 |
14 |
|
O |
27 |
7 |
14077 |
◊ |
A |
-x,y,-z |
3_555 |
19 |
3 |
11764 |
223.8 |
-2.6 |
0.198 |
3 |
2 |
0 |
0.028 |
15 |
|
M |
26 |
7 |
14101 |
◊ |
B |
-x,-y,z |
2_555 |
19 |
4 |
11813 |
214.8 |
-2.9 |
0.177 |
3 |
2 |
0 |
0.028 |
16 |
|
N |
28 |
7 |
14114 |
◊ |
C |
x,-y,-z |
4_555 |
18 |
3 |
11720 |
214.3 |
-3.0 |
0.169 |
3 |
2 |
0 |
0.028 |
Average: |
217.7 |
-2.8 |
0.181 |
3 |
2 |
0 |
0.028 |
7 |
17 |
|
A |
26 |
9 |
11764 |
◊ |
B |
-x-1/2,y-1/2,-z-1/2 |
7_444 |
27 |
9 |
11813 |
205.6 |
1.3 |
0.776 |
4 |
0 |
0 |
0.000 |
8 |
18 |
|
M |
15 |
7 |
14101 |
◊ |
B |
x,y,z |
1_555 |
18 |
5 |
11813 |
155.0 |
-2.4 |
0.281 |
0 |
0 |
0 |
0.015 |
19 |
|
O |
14 |
7 |
14077 |
◊ |
A |
x,y,z |
1_555 |
18 |
5 |
11764 |
154.1 |
-2.4 |
0.279 |
0 |
0 |
0 |
0.015 |
20 |
|
N |
14 |
7 |
14114 |
◊ |
C |
x,y,z |
1_555 |
17 |
5 |
11720 |
151.6 |
-2.4 |
0.264 |
0 |
0 |
0 |
0.015 |
Average: |
153.6 |
-2.4 |
0.275 |
0 |
0 |
0 |
0.015 |
9 |
21 |
|
C |
14 |
5 |
11720 |
◊ |
A |
x,y,z |
1_555 |
13 |
4 |
11764 |
141.6 |
1.3 |
0.813 |
2 |
3 |
0 |
0.002 |
22 |
|
B |
13 |
4 |
11813 |
◊ |
A |
x,y,z |
1_555 |
15 |
6 |
11764 |
135.9 |
1.3 |
0.798 |
4 |
3 |
0 |
0.002 |
23 |
|
C |
13 |
4 |
11720 |
◊ |
B |
x,y,z |
1_555 |
14 |
5 |
11813 |
131.8 |
1.1 |
0.784 |
2 |
2 |
0 |
0.002 |
Average: |
136.5 |
1.3 |
0.798 |
3 |
3 |
0 |
0.002 |
10 |
24 |
|
[GOL]M:1 |
6 |
1 |
219 |
f |
M |
x,y,z |
1_555 |
22 |
7 |
14101 |
133.0 |
-0.1 |
0.675 |
5 |
0 |
0 |
0.040 |
11 |
25 |
|
[GOL]C:203 |
6 |
1 |
217 |
f |
C |
x,y,z |
1_555 |
21 |
9 |
11720 |
130.3 |
0.3 |
0.636 |
4 |
0 |
0 |
0.011 |
12 |
26 |
|
[GOL]O:1 |
6 |
1 |
216 |
f |
O |
x,y,z |
1_555 |
21 |
8 |
14077 |
129.4 |
-0.8 |
0.536 |
3 |
0 |
0 |
0.035 |
13 |
27 |
|
[GOL]B:203 |
6 |
1 |
218 |
f |
B |
x,y,z |
1_555 |
21 |
9 |
11813 |
129.1 |
0.2 |
0.626 |
3 |
0 |
0 |
0.009 |
14 |
28 |
|
[GOL]N:539 |
6 |
1 |
216 |
f |
N |
x,y,z |
1_555 |
22 |
8 |
14114 |
127.3 |
-1.1 |
0.535 |
3 |
0 |
0 |
0.042 |
15 |
29 |
|
[GOL]A:202 |
6 |
1 |
218 |
f |
A |
x,y,z |
1_555 |
21 |
9 |
11764 |
127.0 |
0.4 |
0.640 |
5 |
0 |
0 |
0.015 |
16 |
30 |
|
[BME]C:204 |
4 |
1 |
207 |
f |
C |
x,y,z |
1_555 |
21 |
8 |
11720 |
118.5 |
-1.5 |
0.327 |
1 |
0 |
0 |
0.015 |
17 |
31 |
|
A |
15 |
4 |
11764 |
◊ |
N |
-x-1/2,y-1/2,-z-1/2 |
7_444 |
14 |
5 |
14114 |
116.2 |
0.4 |
0.705 |
0 |
1 |
0 |
0.000 |
18 |
32 |
|
[BME]O:540 |
4 |
1 |
206 |
f |
O |
x,y,z |
1_555 |
20 |
9 |
14077 |
106.4 |
-2.3 |
0.397 |
3 |
0 |
0 |
0.057 |
19 |
33 |
|
[SO4]O:3 |
5 |
1 |
185 |
f |
O |
x,y,z |
1_555 |
14 |
4 |
14077 |
95.0 |
-10.7 |
0.927 |
4 |
0 |
0 |
0.198 |
20 |
34 |
|
[BME]N:1 |
4 |
1 |
210 |
f |
N |
x,y,z |
1_555 |
16 |
5 |
14114 |
94.0 |
-1.8 |
0.416 |
2 |
0 |
0 |
0.048 |
21 |
35 |
|
B |
11 |
4 |
11813 |
◊ |
M |
x-1/2,-y-1/2,-z-1/2 |
8_444 |
7 |
2 |
14101 |
89.0 |
-1.1 |
0.397 |
0 |
0 |
0 |
0.000 |
22 |
36 |
|
[BME]C:205 |
3 |
1 |
202 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
11720 |
83.7 |
-2.4 |
0.292 |
1 |
0 |
0 |
0.021 |
23 |
37 |
|
[SO4]N:8 |
5 |
1 |
185 |
f |
N |
x,y,z |
1_555 |
13 |
4 |
14114 |
82.7 |
-9.8 |
0.866 |
3 |
0 |
0 |
0.197 |
24 |
38 |
|
[SO4]B:201 |
5 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
11813 |
80.9 |
-10.6 |
0.915 |
5 |
0 |
0 |
0.105 |
39 |
|
[SO4]A:201 |
5 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
11764 |
73.6 |
-10.7 |
0.717 |
4 |
0 |
0 |
0.105 |
Average: |
77.2 |
-10.7 |
0.816 |
5 |
0 |
0 |
0.105 |
25 |
40 |
|
[BME]C:205 |
4 |
1 |
202 |
◊ |
O |
x,y,z |
1_555 |
14 |
5 |
14077 |
79.1 |
1.2 |
0.543 |
0 |
0 |
0 |
0.000 |
26 |
41 |
|
[BME]M:541 |
4 |
1 |
204 |
f |
M |
x,y,z |
1_555 |
13 |
4 |
14101 |
78.6 |
-1.7 |
0.447 |
2 |
0 |
0 |
0.046 |
27 |
42 |
|
[SO4]B:202 |
4 |
1 |
184 |
f |
N |
x,y,z |
1_555 |
15 |
7 |
14114 |
78.3 |
-10.8 |
0.723 |
3 |
0 |
0 |
0.215 |
28 |
43 |
|
[SO4]A:203 |
5 |
1 |
185 |
f |
M |
x,y,z |
1_555 |
12 |
6 |
14101 |
76.4 |
-10.7 |
0.763 |
3 |
0 |
0 |
0.211 |
29 |
44 |
|
[BME]N:540 |
4 |
1 |
207 |
f |
N |
x,y,z |
1_555 |
8 |
3 |
14114 |
76.2 |
-1.1 |
0.456 |
1 |
0 |
0 |
0.027 |
30 |
45 |
|
[BME]M:542 |
4 |
1 |
208 |
f |
M |
x,y,z |
1_555 |
14 |
5 |
14101 |
76.1 |
0.1 |
0.554 |
0 |
0 |
0 |
0.000 |
31 |
46 |
|
[SO4]C:202 |
4 |
1 |
185 |
f |
O |
x,y,z |
1_555 |
13 |
6 |
14077 |
75.1 |
-10.3 |
0.716 |
3 |
0 |
0 |
0.185 |
32 |
47 |
|
[BME]O:542 |
4 |
1 |
208 |
f |
O |
x,y,z |
1_555 |
13 |
5 |
14077 |
74.7 |
0.0 |
0.527 |
0 |
0 |
0 |
0.000 |
33 |
48 |
|
[BME]O:539 |
4 |
1 |
203 |
f |
O |
x,y,z |
1_555 |
8 |
3 |
14077 |
74.2 |
-1.5 |
0.456 |
3 |
0 |
0 |
0.045 |
34 |
49 |
|
[SO4]C:201 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
10 |
6 |
11720 |
69.9 |
-9.9 |
0.743 |
4 |
0 |
0 |
0.089 |
35 |
50 |
|
[SO4]C:202 |
5 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
10 |
4 |
11720 |
69.1 |
-9.3 |
0.692 |
1 |
0 |
0 |
0.075 |
36 |
51 |
|
[CL]M:539 |
1 |
1 |
125 |
f |
M |
x,y,z |
1_555 |
9 |
3 |
14101 |
68.7 |
-7.0 |
0.000 |
0 |
0 |
0 |
0.123 |
37 |
52 |
|
[SO4]A:203 |
5 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
11 |
5 |
11764 |
66.2 |
-8.7 |
0.785 |
1 |
0 |
0 |
0.074 |
38 |
53 |
|
[SO4]B:202 |
5 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
10 |
4 |
11813 |
64.6 |
-8.9 |
0.635 |
1 |
0 |
0 |
0.076 |
39 |
54 |
|
B |
6 |
3 |
11813 |
◊ |
B |
-x-1,-y,z |
2_455 |
6 |
3 |
11813 |
63.5 |
2.4 |
0.936 |
2 |
2 |
0 |
0.000 |
40 |
55 |
|
[FE]N:600 |
1 |
1 |
137 |
f |
N |
x,y,z |
1_555 |
10 |
6 |
14114 |
56.3 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.108 |
56 |
|
[FE]O:600 |
1 |
1 |
137 |
f |
O |
x,y,z |
1_555 |
10 |
6 |
14077 |
55.3 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.108 |
57 |
|
[FE]M:600 |
1 |
1 |
137 |
f |
M |
x,y,z |
1_555 |
10 |
6 |
14101 |
55.0 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.108 |
Average: |
55.5 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.108 |
41 |
58 |
|
[CL]M:540 |
1 |
1 |
125 |
f |
M |
x,y,z |
1_555 |
8 |
3 |
14101 |
53.5 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.128 |
42 |
59 |
|
C |
7 |
2 |
11720 |
◊ |
A |
x-1/2,-y-1/2,-z-1/2 |
8_444 |
4 |
1 |
11764 |
48.7 |
1.0 |
0.836 |
1 |
0 |
0 |
0.000 |
43 |
60 |
|
[FE]M:600 |
1 |
1 |
137 |
◊ |
A |
x,y,z |
1_555 |
6 |
5 |
11764 |
41.6 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.045 |
61 |
|
[FE]N:600 |
1 |
1 |
137 |
◊ |
B |
x,y,z |
1_555 |
5 |
4 |
11813 |
41.2 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.045 |
62 |
|
[FE]O:600 |
1 |
1 |
137 |
◊ |
C |
x,y,z |
1_555 |
5 |
4 |
11720 |
41.1 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.045 |
Average: |
41.3 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.045 |
44 |
63 |
|
O |
3 |
1 |
14077 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
11813 |
39.2 |
1.0 |
0.886 |
2 |
0 |
0 |
0.000 |
64 |
|
N |
3 |
1 |
14114 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
11764 |
38.5 |
0.9 |
0.882 |
2 |
0 |
0 |
0.000 |
65 |
|
M |
3 |
1 |
14101 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
11720 |
38.3 |
0.9 |
0.880 |
2 |
0 |
0 |
0.000 |
Average: |
38.7 |
0.9 |
0.883 |
2 |
0 |
0 |
0.000 |
45 |
66 |
|
[BME]O:542 |
2 |
1 |
208 |
◊ |
N |
x,-y,-z |
4_555 |
3 |
2 |
14114 |
37.2 |
1.7 |
0.642 |
1 |
0 |
0 |
0.000 |
46 |
67 |
|
[BME]M:542 |
3 |
1 |
208 |
◊ |
O |
-x,y,-z |
3_555 |
3 |
2 |
14077 |
33.8 |
1.3 |
0.735 |
1 |
0 |
0 |
0.000 |
47 |
68 |
|
[CL]O:541 |
1 |
1 |
125 |
f |
O |
x,y,z |
1_555 |
4 |
2 |
14077 |
30.8 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.043 |
48 |
69 |
|
[GOL]M:1 |
2 |
1 |
219 |
◊ |
B |
-x,-y,z |
2_555 |
2 |
1 |
11813 |
27.3 |
-0.3 |
0.300 |
0 |
0 |
0 |
0.000 |
49 |
70 |
|
[GOL]O:1 |
2 |
1 |
216 |
◊ |
A |
-x,y,-z |
3_555 |
1 |
1 |
11764 |
21.2 |
-0.1 |
0.296 |
0 |
0 |
0 |
0.000 |
50 |
71 |
|
[GOL]N:539 |
2 |
1 |
216 |
◊ |
C |
x,-y,-z |
4_555 |
1 |
1 |
11720 |
20.6 |
-0.1 |
0.295 |
0 |
0 |
0 |
0.000 |
51 |
72 |
|
[SO4]O:3 |
2 |
1 |
185 |
◊ |
O |
-x,y,-z |
3_555 |
1 |
1 |
14077 |
14.0 |
-1.9 |
0.424 |
0 |
0 |
0 |
0.031 |
52 |
73 |
|
[FE]M:600 |
1 |
1 |
137 |
f |
[SO4]A:203 |
x,y,z |
1_555 |
1 |
1 |
185 |
13.2 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.052 |
53 |
74 |
|
[FE]O:600 |
1 |
1 |
137 |
f |
[SO4]C:202 |
x,y,z |
1_555 |
1 |
1 |
185 |
12.9 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.045 |
54 |
75 |
|
[FE]N:600 |
1 |
1 |
137 |
f |
[SO4]B:202 |
x,y,z |
1_555 |
2 |
1 |
184 |
11.7 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.046 |
55 |
76 |
|
[SO4]N:8 |
2 |
1 |
185 |
◊ |
N |
x,-y,-z |
4_555 |
1 |
1 |
14114 |
10.5 |
-1.4 |
0.462 |
0 |
0 |
0 |
0.024 |
56 |
77 |
|
[SO4]N:8 |
1 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
11720 |
9.5 |
-1.3 |
0.450 |
0 |
0 |
0 |
0.003 |
57 |
78 |
|
[BME]O:540 |
2 |
1 |
206 |
◊ |
M |
x,y,z |
1_555 |
2 |
1 |
14101 |
9.4 |
0.3 |
0.595 |
0 |
0 |
0 |
0.000 |
58 |
79 |
|
[BME]N:1 |
1 |
1 |
210 |
◊ |
M |
-x,-y,z |
2_555 |
1 |
1 |
14101 |
4.7 |
0.2 |
0.467 |
0 |
0 |
0 |
0.000 |
59 |
80 |
|
[CL]M:539 |
1 |
1 |
125 |
◊ |
M |
-x,-y,z |
2_555 |
1 |
1 |
14101 |
2.4 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.005 |
60 |
81 |
|
[SO4]O:3 |
1 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
11764 |
0.4 |
-0.1 |
0.766 |
0 |
0 |
0 |
0.000 |
|