## |
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 |
|
F |
152 |
45 |
10786 |
◊ |
E |
x,y,z |
1_555 |
145 |
38 |
10520 |
1308.7 |
-3.3 |
0.344 |
17 |
24 |
0 |
0.227 |
2 |
|
B |
145 |
44 |
10421 |
◊ |
A |
x,y,z |
1_555 |
126 |
34 |
10374 |
1183.1 |
-4.3 |
0.268 |
17 |
17 |
0 |
0.227 |
3 |
|
E |
137 |
41 |
10520 |
◊ |
D |
x,y,z |
1_555 |
122 |
34 |
10434 |
1178.5 |
-2.6 |
0.385 |
19 |
19 |
0 |
0.227 |
4 |
|
F |
126 |
34 |
10786 |
◊ |
A |
x,y,z |
1_555 |
134 |
40 |
10374 |
1172.8 |
-2.6 |
0.312 |
18 |
19 |
0 |
0.227 |
5 |
|
C |
134 |
40 |
10278 |
◊ |
B |
x,y,z |
1_555 |
122 |
35 |
10421 |
1144.1 |
-2.9 |
0.340 |
19 |
18 |
0 |
0.227 |
6 |
|
D |
128 |
37 |
10434 |
◊ |
C |
x,y,z |
1_555 |
121 |
34 |
10278 |
1104.5 |
-2.4 |
0.399 |
19 |
18 |
0 |
0.227 |
Average: |
1181.9 |
-3.0 |
0.341 |
18 |
19 |
0 |
0.227 |
2 |
7 |
|
E |
41 |
12 |
10520 |
◊ |
A |
-y,x-y+1,z+1/3 |
2_565 |
49 |
13 |
10374 |
368.1 |
1.0 |
0.533 |
4 |
1 |
0 |
0.000 |
3 |
8 |
|
D |
36 |
11 |
10434 |
◊ |
B |
x-y,-y,-z-1/3 |
5_554 |
32 |
11 |
10421 |
328.8 |
-8.3 |
0.012 |
0 |
0 |
0 |
0.056 |
9 |
|
F |
38 |
12 |
10786 |
◊ |
F |
x-y,-y,-z-1/3 |
5_554 |
38 |
12 |
10786 |
323.4 |
-5.5 |
0.109 |
0 |
0 |
0 |
0.056 |
10 |
|
C |
33 |
11 |
10278 |
◊ |
C |
x-y,-y,-z-1/3 |
5_554 |
33 |
11 |
10278 |
310.8 |
-8.0 |
0.014 |
0 |
0 |
0 |
0.056 |
11 |
|
E |
27 |
10 |
10520 |
◊ |
A |
x-y,-y,-z-1/3 |
5_554 |
35 |
11 |
10374 |
293.5 |
-7.5 |
0.017 |
0 |
0 |
0 |
0.056 |
Average: |
314.1 |
-7.3 |
0.038 |
0 |
0 |
0 |
0.056 |
4 |
12 |
|
B |
30 |
8 |
10421 |
◊ |
B |
-x,-x+y,-z-2/3 |
6_554 |
30 |
8 |
10421 |
314.6 |
3.6 |
0.894 |
4 |
4 |
0 |
0.000 |
13 |
|
D |
19 |
8 |
10434 |
◊ |
D |
y,x,-z |
4_555 |
19 |
8 |
10434 |
195.7 |
0.7 |
0.689 |
4 |
4 |
0 |
0.000 |
Average: |
255.1 |
2.2 |
0.791 |
4 |
4 |
0 |
0.000 |
5 |
14 |
|
[ATP]E:301 |
29 |
1 |
655 |
f |
E |
x,y,z |
1_555 |
41 |
15 |
10520 |
300.2 |
-1.9 |
0.543 |
17 |
0 |
0 |
0.169 |
15 |
|
[ATP]A:301 |
29 |
1 |
648 |
f |
A |
x,y,z |
1_555 |
39 |
13 |
10374 |
300.1 |
-2.7 |
0.509 |
16 |
0 |
0 |
0.169 |
16 |
|
[ATP]C:301 |
29 |
1 |
647 |
f |
C |
x,y,z |
1_555 |
42 |
15 |
10278 |
299.8 |
-3.1 |
0.479 |
17 |
0 |
0 |
0.169 |
17 |
|
[ATP]F:301 |
29 |
1 |
645 |
f |
F |
x,y,z |
1_555 |
42 |
15 |
10786 |
297.9 |
-3.0 |
0.485 |
18 |
0 |
0 |
0.169 |
18 |
|
[ATP]B:301 |
29 |
1 |
646 |
f |
B |
x,y,z |
1_555 |
42 |
16 |
10421 |
297.8 |
-3.1 |
0.510 |
16 |
0 |
0 |
0.169 |
19 |
|
[ATP]D:301 |
29 |
1 |
648 |
f |
D |
x,y,z |
1_555 |
41 |
15 |
10434 |
296.9 |
-3.2 |
0.484 |
18 |
0 |
0 |
0.169 |
Average: |
298.8 |
-2.9 |
0.502 |
17 |
0 |
0 |
0.169 |
6 |
20 |
|
[ATP]E:301 |
24 |
1 |
655 |
◊ |
F |
x,y,z |
1_555 |
37 |
11 |
10786 |
229.7 |
-1.8 |
0.390 |
6 |
0 |
0 |
0.051 |
21 |
|
[ATP]D:301 |
22 |
1 |
648 |
◊ |
E |
x,y,z |
1_555 |
35 |
10 |
10520 |
229.4 |
-1.1 |
0.428 |
6 |
0 |
0 |
0.051 |
22 |
|
[ATP]F:301 |
22 |
1 |
645 |
◊ |
A |
x,y,z |
1_555 |
35 |
11 |
10374 |
228.6 |
-0.3 |
0.548 |
6 |
0 |
0 |
0.051 |
23 |
|
[ATP]A:301 |
22 |
1 |
648 |
◊ |
B |
x,y,z |
1_555 |
37 |
11 |
10421 |
228.6 |
-1.2 |
0.415 |
6 |
0 |
0 |
0.051 |
24 |
|
[ATP]B:301 |
22 |
1 |
646 |
◊ |
C |
x,y,z |
1_555 |
36 |
11 |
10278 |
227.7 |
-1.1 |
0.429 |
6 |
0 |
0 |
0.051 |
Average: |
228.8 |
-1.1 |
0.442 |
6 |
0 |
0 |
0.051 |
7 |
25 |
|
[ATP]C:301 |
21 |
1 |
647 |
◊ |
D |
x,y,z |
1_555 |
37 |
11 |
10434 |
229.0 |
-1.0 |
0.419 |
5 |
0 |
0 |
0.009 |
8 |
26 |
|
D |
20 |
6 |
10434 |
◊ |
A |
x-y,-y,-z-1/3 |
5_554 |
22 |
6 |
10374 |
187.5 |
-2.3 |
0.266 |
0 |
0 |
0 |
0.015 |
27 |
|
F |
24 |
6 |
10786 |
◊ |
E |
x-y,-y,-z-1/3 |
5_554 |
23 |
6 |
10520 |
184.9 |
-1.2 |
0.414 |
1 |
2 |
0 |
0.015 |
28 |
|
C |
21 |
6 |
10278 |
◊ |
B |
x-y,-y,-z-1/3 |
5_554 |
21 |
6 |
10421 |
181.9 |
-1.8 |
0.335 |
0 |
0 |
0 |
0.015 |
Average: |
184.8 |
-1.8 |
0.338 |
0 |
1 |
0 |
0.015 |
9 |
29 |
|
A |
21 |
8 |
10374 |
◊ |
C |
x-y,-y+1,-z-1/3 |
5_564 |
20 |
7 |
10278 |
166.2 |
-1.9 |
0.315 |
1 |
0 |
0 |
0.000 |
10 |
30 |
|
F |
8 |
3 |
10786 |
◊ |
B |
x-y,-y+1,-z-1/3 |
5_564 |
8 |
3 |
10421 |
79.4 |
-0.4 |
0.487 |
1 |
0 |
0 |
0.000 |
11 |
31 |
|
[SO4]B:304 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
10421 |
76.8 |
-11.5 |
0.596 |
2 |
0 |
0 |
0.034 |
12 |
32 |
|
[SO4]D:304 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
15 |
5 |
10434 |
76.7 |
-11.4 |
0.603 |
2 |
0 |
0 |
0.033 |
13 |
33 |
|
[SO4]C:304 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
12 |
3 |
10278 |
75.6 |
-11.4 |
0.567 |
2 |
0 |
0 |
0.033 |
14 |
34 |
|
[SO4]E:304 |
5 |
1 |
185 |
f |
E |
x,y,z |
1_555 |
13 |
5 |
10520 |
75.5 |
-11.2 |
0.591 |
2 |
0 |
0 |
0.033 |
15 |
35 |
|
[SO4]F:304 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
14 |
5 |
10786 |
75.1 |
-11.3 |
0.608 |
3 |
0 |
0 |
0.034 |
16 |
36 |
|
[SO4]A:304 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
13 |
4 |
10374 |
74.7 |
-11.2 |
0.597 |
2 |
0 |
0 |
0.033 |
17 |
37 |
|
[CL]C:303 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
10278 |
59.1 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.128 |
38 |
|
[CL]E:303 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
12 |
5 |
10520 |
58.9 |
-8.0 |
0.000 |
0 |
0 |
0 |
0.128 |
39 |
|
[CL]D:303 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
11 |
4 |
10434 |
58.4 |
-8.1 |
0.000 |
0 |
0 |
0 |
0.128 |
40 |
|
[CL]F:303 |
1 |
1 |
125 |
f |
F |
x,y,z |
1_555 |
11 |
4 |
10786 |
57.7 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.128 |
41 |
|
[CL]B:303 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
10421 |
57.5 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.128 |
42 |
|
[CL]A:303 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
10374 |
57.2 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.128 |
Average: |
58.1 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.128 |
18 |
43 |
|
F |
6 |
3 |
10786 |
◊ |
D |
y-1,x,-z |
4_455 |
5 |
3 |
10434 |
47.9 |
0.1 |
0.568 |
0 |
0 |
0 |
0.000 |
19 |
44 |
|
[MG]B:302 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
9 |
3 |
10421 |
36.1 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.063 |
45 |
|
[MG]A:302 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
3 |
10374 |
35.6 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.063 |
46 |
|
[MG]D:302 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
9 |
3 |
10434 |
35.3 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.063 |
47 |
|
[MG]C:302 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
10278 |
35.3 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.063 |
48 |
|
[MG]F:302 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
9 |
3 |
10786 |
35.1 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.063 |
49 |
|
[MG]E:302 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
9 |
3 |
10520 |
34.8 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.063 |
Average: |
35.3 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.063 |
20 |
50 |
|
[MG]E:302 |
1 |
1 |
98 |
f |
[ATP]E:301 |
x,y,z |
1_555 |
4 |
1 |
655 |
35.0 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.081 |
51 |
|
[MG]D:302 |
1 |
1 |
98 |
f |
[ATP]D:301 |
x,y,z |
1_555 |
3 |
1 |
648 |
35.0 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.081 |
52 |
|
[MG]B:302 |
1 |
1 |
98 |
f |
[ATP]B:301 |
x,y,z |
1_555 |
3 |
1 |
646 |
35.0 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.081 |
53 |
|
[MG]F:302 |
1 |
1 |
98 |
f |
[ATP]F:301 |
x,y,z |
1_555 |
3 |
1 |
645 |
34.9 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.081 |
54 |
|
[MG]A:302 |
1 |
1 |
98 |
f |
[ATP]A:301 |
x,y,z |
1_555 |
4 |
1 |
648 |
34.9 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.081 |
55 |
|
[MG]C:302 |
1 |
1 |
98 |
f |
[ATP]C:301 |
x,y,z |
1_555 |
4 |
1 |
647 |
34.8 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.081 |
Average: |
34.9 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.081 |
21 |
56 |
|
E |
2 |
1 |
10520 |
◊ |
D |
y-1,x,-z |
4_455 |
4 |
1 |
10434 |
30.1 |
-0.2 |
0.389 |
0 |
0 |
0 |
0.000 |
22 |
57 |
|
[CL]F:303 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
10374 |
24.5 |
-2.5 |
0.000 |
0 |
0 |
0 |
0.037 |
58 |
|
[CL]A:303 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
10421 |
22.9 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.037 |
59 |
|
[CL]D:303 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
10520 |
22.8 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.037 |
60 |
|
[CL]C:303 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
10434 |
22.7 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.037 |
61 |
|
[CL]E:303 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
10786 |
22.7 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.037 |
62 |
|
[CL]B:303 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
10278 |
22.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.037 |
Average: |
23.0 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.037 |
23 |
63 |
|
F |
6 |
4 |
10786 |
◊ |
C |
x-1,y,z |
1_455 |
7 |
3 |
10278 |
23.7 |
0.2 |
0.652 |
0 |
0 |
0 |
0.000 |
24 |
64 |
|
[CL]B:303 |
1 |
1 |
125 |
◊ |
D |
x-y,-y,-z-1/3 |
5_554 |
2 |
1 |
10434 |
18.9 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.017 |
65 |
|
[CL]C:303 |
1 |
1 |
125 |
◊ |
C |
x-y,-y,-z-1/3 |
5_554 |
3 |
2 |
10278 |
13.1 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.017 |
66 |
|
[CL]A:303 |
1 |
1 |
125 |
◊ |
E |
x-y,-y,-z-1/3 |
5_554 |
3 |
2 |
10520 |
12.0 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.017 |
67 |
|
[CL]E:303 |
1 |
1 |
125 |
◊ |
A |
x-y,-y,-z-1/3 |
5_554 |
1 |
1 |
10374 |
9.1 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.017 |
68 |
|
[CL]D:303 |
1 |
1 |
125 |
◊ |
B |
x-y,-y,-z-1/3 |
5_554 |
1 |
1 |
10421 |
7.6 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.017 |
69 |
|
[CL]F:303 |
1 |
1 |
125 |
◊ |
F |
x-y,-y,-z-1/3 |
5_554 |
2 |
1 |
10786 |
3.5 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.017 |
Average: |
10.7 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.017 |
25 |
70 |
|
[MG]E:302 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
10786 |
15.5 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.016 |
71 |
|
[MG]D:302 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
2 |
1 |
10520 |
15.3 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.016 |
72 |
|
[MG]A:302 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
10421 |
14.9 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.016 |
73 |
|
[MG]F:302 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
10374 |
14.7 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.016 |
74 |
|
[MG]C:302 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
10434 |
14.6 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.016 |
75 |
|
[MG]B:302 |
1 |
1 |
98 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
10278 |
13.7 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.016 |
Average: |
14.8 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.016 |
26 |
76 |
|
[SO4]B:304 |
2 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
10278 |
8.5 |
-0.9 |
0.876 |
0 |
0 |
0 |
0.002 |
27 |
77 |
|
[SO4]D:304 |
1 |
1 |
185 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
10520 |
7.6 |
-0.8 |
0.802 |
0 |
0 |
0 |
0.002 |
28 |
78 |
|
[SO4]E:304 |
3 |
1 |
185 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
10786 |
7.6 |
-0.7 |
0.891 |
0 |
0 |
0 |
0.002 |
29 |
79 |
|
[SO4]F:304 |
1 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
10374 |
6.7 |
-0.7 |
0.797 |
0 |
0 |
0 |
0.002 |
30 |
80 |
|
[CL]D:303 |
1 |
1 |
125 |
f |
[ATP]D:301 |
x,y,z |
1_555 |
2 |
1 |
648 |
6.1 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.007 |
81 |
|
[CL]B:303 |
1 |
1 |
125 |
f |
[ATP]B:301 |
x,y,z |
1_555 |
2 |
1 |
646 |
5.1 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.007 |
82 |
|
[CL]F:303 |
1 |
1 |
125 |
f |
[ATP]F:301 |
x,y,z |
1_555 |
2 |
1 |
645 |
4.9 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.007 |
83 |
|
[CL]E:303 |
1 |
1 |
125 |
f |
[ATP]E:301 |
x,y,z |
1_555 |
2 |
1 |
655 |
4.4 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.007 |
84 |
|
[CL]A:303 |
1 |
1 |
125 |
f |
[ATP]A:301 |
x,y,z |
1_555 |
2 |
1 |
648 |
4.3 |
-0.3 |
0.000 |
0 |
0 |
0 |
0.007 |
85 |
|
[CL]C:303 |
1 |
1 |
125 |
f |
[ATP]C:301 |
x,y,z |
1_555 |
2 |
1 |
647 |
4.3 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.007 |
Average: |
4.9 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.007 |
31 |
86 |
|
[SO4]A:304 |
1 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
10421 |
5.7 |
-0.6 |
0.793 |
0 |
0 |
0 |
0.002 |
32 |
87 |
|
[SO4]C:304 |
2 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
10434 |
4.1 |
-0.4 |
0.875 |
0 |
0 |
0 |
0.001 |
33 |
88 |
|
E |
1 |
1 |
10520 |
◊ |
E |
x-y,-y,-z-1/3 |
5_554 |
1 |
1 |
10520 |
1.2 |
0.0 |
0.707 |
0 |
0 |
0 |
0.000 |
|