## |
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 |
|
B |
1411 |
323 |
53306 |
◊ |
A |
x,y,z |
1_555 |
1413 |
321 |
53560 |
12957.2 |
-143.5 |
0.000 |
186 |
26 |
0 |
0.459 |
2 |
2 |
|
B |
48 |
18 |
53306 |
◊ |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
46 |
20 |
53560 |
459.0 |
-1.4 |
0.516 |
6 |
0 |
0 |
0.000 |
3 |
3 |
|
B |
61 |
21 |
53306 |
◊ |
B |
-x,y,-z+1/2 |
3_555 |
62 |
21 |
53306 |
454.6 |
-5.4 |
0.307 |
4 |
0 |
0 |
0.012 |
4 |
|
A |
44 |
16 |
53560 |
◊ |
A |
-x,y,-z+1/2 |
3_555 |
44 |
16 |
53560 |
386.1 |
-5.4 |
0.193 |
0 |
0 |
0 |
0.012 |
Average: |
420.4 |
-5.4 |
0.250 |
2 |
0 |
0 |
0.012 |
4 |
5 |
|
[ACR]A:1471 |
33 |
1 |
629 |
f |
A |
x,y,z |
1_555 |
59 |
22 |
53560 |
411.8 |
-4.9 |
0.709 |
9 |
0 |
0 |
0.034 |
6 |
|
[ACR]B:1471 |
33 |
1 |
627 |
f |
B |
x,y,z |
1_555 |
55 |
19 |
53306 |
409.0 |
-5.1 |
0.669 |
7 |
0 |
0 |
0.034 |
Average: |
410.4 |
-5.0 |
0.689 |
8 |
0 |
0 |
0.034 |
5 |
7 |
|
[ACR]B:1401 |
35 |
1 |
805 |
f |
B |
x,y,z |
1_555 |
46 |
14 |
53306 |
355.6 |
-8.1 |
0.728 |
8 |
0 |
0 |
0.045 |
8 |
|
[ACR]A:1401 |
36 |
1 |
801 |
f |
A |
x,y,z |
1_555 |
47 |
17 |
53560 |
355.2 |
-7.9 |
0.744 |
7 |
0 |
0 |
0.045 |
Average: |
355.4 |
-8.0 |
0.736 |
8 |
0 |
0 |
0.045 |
6 |
9 |
|
A |
27 |
12 |
53560 |
◊ |
B |
-x+1/2,y-1/2,-z+1/2 |
7_545 |
33 |
12 |
53306 |
280.3 |
-0.5 |
0.530 |
5 |
0 |
0 |
0.000 |
7 |
10 |
|
[ACR]B:1421 |
23 |
1 |
638 |
f |
B |
x,y,z |
1_555 |
43 |
12 |
53306 |
272.4 |
-5.5 |
0.400 |
1 |
0 |
0 |
0.020 |
11 |
|
[ACR]A:1421 |
17 |
1 |
468 |
f |
A |
x,y,z |
1_555 |
32 |
10 |
53560 |
211.8 |
-3.5 |
0.367 |
1 |
0 |
0 |
0.020 |
Average: |
242.1 |
-4.5 |
0.384 |
1 |
0 |
0 |
0.020 |
8 |
12 |
|
[ACR]B:1401 |
26 |
1 |
805 |
◊ |
A |
x,y,z |
1_555 |
27 |
10 |
53560 |
261.2 |
-2.3 |
0.811 |
3 |
0 |
0 |
0.013 |
13 |
|
[ACR]A:1401 |
28 |
1 |
801 |
◊ |
B |
x,y,z |
1_555 |
25 |
10 |
53306 |
259.2 |
-1.8 |
0.812 |
2 |
0 |
0 |
0.013 |
Average: |
260.2 |
-2.1 |
0.812 |
3 |
0 |
0 |
0.013 |
9 |
14 |
|
[MES]B:1709 |
12 |
1 |
339 |
f |
B |
x,y,z |
1_555 |
38 |
19 |
53306 |
236.3 |
5.8 |
0.391 |
0 |
0 |
0 |
0.000 |
10 |
15 |
|
B |
24 |
11 |
53306 |
◊ |
B |
x,-y+1,-z+1 |
4_566 |
24 |
11 |
53306 |
223.2 |
-2.9 |
0.260 |
4 |
0 |
0 |
0.000 |
11 |
16 |
|
[MES]B:1708 |
11 |
1 |
340 |
f |
B |
x,y,z |
1_555 |
33 |
13 |
53306 |
220.3 |
4.6 |
0.298 |
0 |
0 |
0 |
0.000 |
12 |
17 |
|
[MES]B:1711 |
12 |
1 |
339 |
f |
B |
x,y,z |
1_555 |
28 |
10 |
53306 |
195.1 |
5.1 |
0.219 |
0 |
0 |
0 |
0.000 |
13 |
18 |
|
[MES]B:1705 |
12 |
1 |
341 |
f |
B |
x,y,z |
1_555 |
27 |
10 |
53306 |
193.9 |
6.3 |
0.326 |
0 |
0 |
0 |
0.000 |
14 |
19 |
|
[MES]A:1707 |
12 |
1 |
335 |
f |
A |
x,y,z |
1_555 |
26 |
10 |
53560 |
193.8 |
5.1 |
0.271 |
0 |
0 |
0 |
0.000 |
15 |
20 |
|
[MES]A:1705 |
12 |
1 |
342 |
f |
A |
x,y,z |
1_555 |
25 |
10 |
53560 |
186.6 |
6.1 |
0.258 |
0 |
0 |
0 |
0.000 |
16 |
21 |
|
[ACR]A:1481 |
17 |
1 |
468 |
f |
A |
x,y,z |
1_555 |
31 |
9 |
53560 |
181.4 |
-3.3 |
0.671 |
4 |
0 |
0 |
0.024 |
22 |
|
[ACR]B:1481 |
18 |
1 |
469 |
f |
B |
x,y,z |
1_555 |
32 |
9 |
53306 |
176.3 |
-5.2 |
0.443 |
4 |
0 |
0 |
0.024 |
Average: |
178.8 |
-4.3 |
0.557 |
4 |
0 |
0 |
0.024 |
17 |
23 |
|
[MES]B:1703 |
12 |
1 |
342 |
f |
B |
x,y,z |
1_555 |
29 |
7 |
53306 |
176.7 |
4.0 |
0.153 |
0 |
0 |
0 |
0.000 |
18 |
24 |
|
[ACR]B:1431 |
14 |
1 |
627 |
f |
B |
x,y,z |
1_555 |
29 |
12 |
53306 |
173.5 |
-3.2 |
0.546 |
4 |
0 |
0 |
0.020 |
25 |
|
[ACR]A:1431 |
13 |
1 |
627 |
f |
A |
x,y,z |
1_555 |
28 |
12 |
53560 |
172.5 |
-3.1 |
0.507 |
4 |
0 |
0 |
0.020 |
Average: |
173.0 |
-3.2 |
0.526 |
4 |
0 |
0 |
0.020 |
19 |
26 |
|
B |
19 |
8 |
53306 |
◊ |
A |
-x,y,-z+1/2 |
3_555 |
19 |
8 |
53560 |
171.6 |
-2.7 |
0.226 |
2 |
0 |
0 |
0.007 |
20 |
27 |
|
[EDO]A:1804 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
18 |
11 |
53560 |
115.8 |
3.4 |
0.456 |
2 |
0 |
0 |
0.000 |
21 |
28 |
|
[EDO]B:1804 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
20 |
12 |
53306 |
115.5 |
3.4 |
0.465 |
3 |
0 |
0 |
0.000 |
22 |
29 |
|
[EDO]A:1802 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
22 |
7 |
53560 |
115.1 |
3.7 |
0.499 |
2 |
0 |
0 |
0.000 |
23 |
30 |
|
[EDO]B:1802 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
21 |
7 |
53306 |
111.2 |
3.3 |
0.476 |
3 |
0 |
0 |
0.000 |
24 |
31 |
|
[EDO]A:1801 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
23 |
8 |
53560 |
110.1 |
3.9 |
0.693 |
6 |
0 |
0 |
0.000 |
25 |
32 |
|
[EDO]B:1801 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
22 |
7 |
53306 |
109.7 |
4.0 |
0.696 |
7 |
0 |
0 |
0.000 |
26 |
33 |
|
[EDO]A:1803 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
16 |
6 |
53560 |
95.3 |
2.3 |
0.280 |
2 |
0 |
0 |
0.000 |
27 |
34 |
|
[EDO]B:1803 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
16 |
6 |
53306 |
94.9 |
2.8 |
0.466 |
1 |
0 |
0 |
0.000 |
28 |
35 |
|
[SO4]A:1701 |
5 |
1 |
188 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
53560 |
84.2 |
-12.0 |
0.875 |
3 |
0 |
0 |
0.027 |
29 |
36 |
|
[SO4]B:1701 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
15 |
6 |
53306 |
81.6 |
-11.6 |
0.872 |
3 |
0 |
0 |
0.026 |
30 |
37 |
|
[SO4]B:1706 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
53306 |
80.3 |
-11.4 |
0.735 |
2 |
0 |
0 |
0.025 |
31 |
38 |
|
[SO4]A:1704 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
53560 |
78.2 |
-11.4 |
0.744 |
3 |
0 |
0 |
0.025 |
32 |
39 |
|
[SO4]B:1707 |
5 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
53306 |
77.9 |
-8.4 |
0.990 |
4 |
0 |
0 |
0.020 |
33 |
40 |
|
[SO4]A:1706 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
11 |
6 |
53560 |
77.7 |
-8.3 |
0.989 |
4 |
0 |
0 |
0.020 |
34 |
41 |
|
[SO4]A:1702 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
5 |
53560 |
73.5 |
-8.8 |
0.971 |
3 |
0 |
0 |
0.020 |
35 |
42 |
|
[SO4]B:1710 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
53306 |
73.0 |
-10.4 |
0.818 |
3 |
0 |
0 |
0.023 |
36 |
43 |
|
[SO4]B:1702 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
13 |
6 |
53306 |
71.5 |
-8.2 |
0.959 |
4 |
0 |
0 |
0.020 |
37 |
44 |
|
[ACR]B:1481 |
9 |
1 |
469 |
◊ |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
7 |
3 |
53560 |
67.7 |
0.2 |
0.671 |
1 |
0 |
0 |
0.000 |
38 |
45 |
|
[SO4]A:1703 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
53560 |
64.6 |
-8.8 |
0.701 |
1 |
0 |
0 |
0.019 |
39 |
46 |
|
[SO4]B:1704 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
53306 |
62.6 |
-8.5 |
0.711 |
2 |
0 |
0 |
0.019 |
40 |
47 |
|
[NI]B:1501 |
1 |
1 |
115 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
53306 |
60.2 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.045 |
48 |
|
[NI]A:1501 |
1 |
1 |
115 |
f |
A |
x,y,z |
1_555 |
10 |
7 |
53560 |
59.4 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.045 |
Average: |
59.8 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.045 |
41 |
49 |
|
[MG]B:1606 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
53306 |
54.4 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.027 |
50 |
|
[MG]A:1606 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
53560 |
53.5 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.027 |
Average: |
53.9 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.027 |
42 |
51 |
|
[MG]B:1602 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
13 |
7 |
53306 |
51.2 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.026 |
52 |
|
[MG]A:1602 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
14 |
8 |
53560 |
50.9 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.026 |
Average: |
51.0 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.026 |
43 |
53 |
|
[SO4]B:1712 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
4 |
2 |
53306 |
50.9 |
-6.5 |
0.819 |
2 |
0 |
0 |
0.015 |
44 |
54 |
|
[SO4]B:1712 |
5 |
1 |
187 |
◊ |
A |
-x+1/2,-y+1/2,z-1/2 |
6_554 |
6 |
3 |
53560 |
48.1 |
-5.5 |
0.944 |
2 |
0 |
0 |
0.000 |
45 |
55 |
|
[MG]B:1603 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
5 |
53306 |
44.9 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.019 |
56 |
|
[MG]A:1603 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
53560 |
38.8 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.019 |
Average: |
41.9 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.019 |
46 |
57 |
|
[CA]A:1302 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
53560 |
44.6 |
-12.7 |
0.000 |
0 |
0 |
0 |
0.050 |
58 |
|
[CA]B:1302 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
8 |
6 |
53306 |
44.2 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.050 |
Average: |
44.4 |
-12.6 |
0.000 |
0 |
0 |
0 |
0.050 |
47 |
59 |
|
A |
7 |
6 |
53560 |
◊ |
A |
x,-y,-z+1 |
4_556 |
7 |
6 |
53560 |
41.6 |
-0.4 |
0.505 |
0 |
0 |
0 |
0.000 |
48 |
60 |
|
[MG]B:1601 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
53306 |
39.5 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.021 |
61 |
|
[MG]A:1601 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
53560 |
39.4 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.021 |
Average: |
39.5 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.021 |
49 |
62 |
|
[MG]A:1601 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
53306 |
37.9 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.015 |
63 |
|
[MG]B:1601 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
6 |
3 |
53560 |
37.0 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.015 |
Average: |
37.4 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.015 |
50 |
64 |
|
[MG]B:1605 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
53306 |
36.3 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.014 |
65 |
|
[MG]A:1605 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
53560 |
35.3 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.014 |
Average: |
35.8 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.014 |
51 |
66 |
|
[MG]A:1604 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
53560 |
33.8 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.014 |
67 |
|
[MG]B:1604 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
5 |
3 |
53306 |
31.3 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.014 |
Average: |
32.6 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.014 |
52 |
68 |
|
A |
3 |
1 |
53560 |
◊ |
[SO4]B:1710 |
-x+1/2,y-1/2,-z+1/2 |
7_545 |
4 |
1 |
187 |
26.7 |
-3.3 |
0.479 |
0 |
0 |
0 |
0.000 |
53 |
69 |
|
[MES]B:1703 |
2 |
1 |
342 |
f |
[ACR]B:1471 |
x,y,z |
1_555 |
4 |
1 |
627 |
25.0 |
0.7 |
0.477 |
0 |
0 |
0 |
0.000 |
|