| ## |
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 |
201 |
52 |
15197 |
◊ |
A |
x,y,z |
1_555 |
218 |
63 |
15155 |
2049.0 |
-21.1 |
0.166 |
37 |
9 |
0 |
0.677 |
2 |
|
C |
199 |
50 |
15054 |
◊ |
B |
x,y,z |
1_555 |
210 |
60 |
15197 |
1990.0 |
-19.7 |
0.221 |
37 |
12 |
0 |
0.677 |
3 |
|
C |
204 |
59 |
15054 |
◊ |
A |
x,y,z |
1_555 |
193 |
50 |
15155 |
1970.6 |
-19.4 |
0.183 |
36 |
12 |
0 |
0.677 |
| Average: |
2003.2 |
-20.0 |
0.190 |
37 |
11 |
0 |
0.677 |
| 2 |
4 |
|
A |
95 |
39 |
15155 |
◊ |
C |
-x+1,y-1/2,-z+1/2 |
3_645 |
100 |
35 |
15054 |
878.2 |
-3.4 |
0.684 |
5 |
7 |
0 |
0.000 |
| 3 |
5 |
|
B |
52 |
17 |
15197 |
◊ |
A |
x-1/2,-y+1/2,-z+1 |
4_456 |
47 |
18 |
15155 |
422.9 |
-1.8 |
0.626 |
4 |
2 |
0 |
0.000 |
| 4 |
6 |
|
A |
28 |
9 |
15155 |
◊ |
B |
x-1/2,-y+1/2,-z+1 |
4_456 |
39 |
14 |
15197 |
294.2 |
-1.8 |
0.451 |
2 |
1 |
0 |
0.000 |
| 5 |
7 |
|
C |
21 |
8 |
15054 |
◊ |
B |
-x+1/2,-y+1,z-1/2 |
2_564 |
25 |
7 |
15197 |
235.2 |
-2.3 |
0.389 |
0 |
2 |
0 |
0.000 |
| 6 |
8 |
|
B |
30 |
10 |
15197 |
x |
B |
x-1/2,-y+1/2,-z+1 |
4_456 |
23 |
8 |
15197 |
225.4 |
-2.3 |
0.453 |
0 |
0 |
0 |
0.000 |
| 7 |
9 |
|
A |
19 |
7 |
15155 |
◊ |
C |
-x,y-1/2,-z+1/2 |
3_545 |
22 |
9 |
15054 |
150.2 |
-1.7 |
0.413 |
0 |
0 |
0 |
0.000 |
| 8 |
10 |
|
[ACT]C:1507 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
27 |
13 |
15054 |
130.8 |
-1.2 |
0.596 |
1 |
0 |
0 |
0.012 |
| 9 |
11 |
|
B |
14 |
4 |
15197 |
◊ |
A |
x-1,y,z |
1_455 |
11 |
3 |
15155 |
118.9 |
-0.0 |
0.643 |
0 |
0 |
0 |
0.000 |
| 10 |
12 |
|
B |
12 |
5 |
15197 |
x |
B |
x-1,y,z |
1_455 |
10 |
4 |
15197 |
114.5 |
-0.1 |
0.653 |
0 |
1 |
0 |
0.000 |
| 11 |
13 |
|
[ACT]C:1509 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
15054 |
102.3 |
-1.0 |
0.572 |
2 |
0 |
0 |
0.014 |
| 12 |
14 |
|
[ACT]B:1503 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
15197 |
97.6 |
-1.1 |
0.536 |
2 |
0 |
0 |
0.014 |
| 13 |
15 |
|
C |
10 |
3 |
15054 |
x |
C |
x-1,y,z |
1_455 |
11 |
4 |
15054 |
96.0 |
0.5 |
0.742 |
0 |
2 |
0 |
0.000 |
| 14 |
16 |
|
[ACT]C:1508 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
13 |
8 |
15054 |
93.0 |
-0.4 |
0.659 |
2 |
0 |
0 |
0.020 |
17 |
|
[ACT]B:1505 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
14 |
8 |
15197 |
92.5 |
-0.4 |
0.664 |
2 |
0 |
0 |
0.020 |
18 |
|
[ACT]A:1510 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
11 |
7 |
15155 |
77.1 |
-0.3 |
0.651 |
1 |
0 |
0 |
0.020 |
| Average: |
87.5 |
-0.4 |
0.658 |
2 |
0 |
0 |
0.020 |
| 15 |
19 |
|
[TRS]A:1501 |
4 |
1 |
243 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
15155 |
72.6 |
2.0 |
0.210 |
2 |
0 |
0 |
0.000 |
| 16 |
20 |
|
[TRS]A:1501 |
4 |
1 |
243 |
◊ |
B |
x,y,z |
1_555 |
9 |
5 |
15197 |
71.7 |
2.0 |
0.210 |
2 |
0 |
0 |
0.000 |
| 17 |
21 |
|
[TRS]A:1501 |
4 |
1 |
243 |
f |
C |
x,y,z |
1_555 |
9 |
5 |
15054 |
71.2 |
1.9 |
0.206 |
2 |
0 |
0 |
0.000 |
| 18 |
22 |
|
[ACT]B:1504 |
4 |
1 |
182 |
◊ |
B |
x,y,z |
1_555 |
12 |
5 |
15197 |
69.0 |
0.1 |
0.696 |
0 |
0 |
0 |
0.000 |
| 19 |
23 |
|
[ACT]B:1505 |
3 |
1 |
183 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
15054 |
54.5 |
-0.4 |
0.686 |
0 |
0 |
0 |
0.004 |
24 |
|
[ACT]C:1508 |
3 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
15155 |
53.4 |
-0.3 |
0.707 |
0 |
0 |
0 |
0.004 |
| Average: |
53.9 |
-0.3 |
0.697 |
0 |
0 |
0 |
0.004 |
| 20 |
25 |
|
[NO2]A:503 |
3 |
1 |
153 |
◊ |
B |
x,y,z |
1_555 |
9 |
5 |
15197 |
53.6 |
0.4 |
0.635 |
3 |
0 |
0 |
0.006 |
| 21 |
26 |
|
[ACT]B:1504 |
4 |
1 |
182 |
f |
A |
x-1/2,-y+1/2,-z+1 |
4_456 |
10 |
4 |
15155 |
53.1 |
-0.6 |
0.656 |
0 |
0 |
0 |
0.006 |
| 22 |
27 |
|
[ACT]B:504 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
12 |
6 |
15197 |
52.4 |
-1.0 |
0.523 |
1 |
0 |
0 |
0.010 |
| 23 |
28 |
|
[ACT]C:504 |
4 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
15054 |
51.2 |
-0.9 |
0.544 |
1 |
0 |
0 |
0.010 |
| 24 |
29 |
|
A |
3 |
1 |
15155 |
◊ |
B |
-x+1/2,-y+1,z-1/2 |
2_564 |
7 |
2 |
15197 |
49.6 |
-0.9 |
0.211 |
0 |
0 |
0 |
0.000 |
| 25 |
30 |
|
[ACT]B:504 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
15054 |
48.7 |
-0.5 |
0.501 |
1 |
0 |
0 |
0.005 |
| 26 |
31 |
|
[ACT]C:504 |
4 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
10 |
5 |
15155 |
48.2 |
-0.4 |
0.499 |
2 |
0 |
0 |
0.008 |
| 27 |
32 |
|
[ACT]B:1506 |
3 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
15197 |
47.5 |
-1.2 |
0.479 |
0 |
0 |
0 |
0.008 |
| 28 |
33 |
|
[ACT]A:1510 |
3 |
1 |
182 |
◊ |
B |
x,y,z |
1_555 |
6 |
2 |
15197 |
46.7 |
-0.3 |
0.675 |
0 |
0 |
0 |
0.002 |
| 29 |
34 |
|
A |
5 |
2 |
15155 |
◊ |
B |
-x,y-1/2,-z+1/2 |
3_545 |
7 |
3 |
15197 |
45.8 |
-0.0 |
0.638 |
0 |
0 |
0 |
0.000 |
| 30 |
35 |
|
[NO2]A:503 |
3 |
1 |
153 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
15155 |
43.5 |
0.2 |
0.672 |
1 |
0 |
0 |
0.002 |
| 31 |
36 |
|
[ACT]B:1506 |
3 |
1 |
182 |
◊ |
C |
x,y,z |
1_555 |
8 |
4 |
15054 |
41.0 |
-1.0 |
0.489 |
0 |
0 |
0 |
0.006 |
| 32 |
37 |
|
[NO2]C:503 |
3 |
1 |
152 |
◊ |
A |
x,y,z |
1_555 |
9 |
5 |
15155 |
40.8 |
0.2 |
0.620 |
2 |
0 |
0 |
0.004 |
| 33 |
38 |
|
[NO2]B:503 |
3 |
1 |
153 |
◊ |
C |
x,y,z |
1_555 |
9 |
5 |
15054 |
39.9 |
0.2 |
0.622 |
2 |
0 |
0 |
0.004 |
| 34 |
39 |
|
[ACT]B:504 |
4 |
1 |
184 |
f |
[NO2]B:503 |
x,y,z |
1_555 |
3 |
1 |
153 |
38.1 |
0.8 |
0.968 |
0 |
0 |
0 |
0.000 |
| 35 |
40 |
|
[ACT]C:504 |
4 |
1 |
182 |
f |
[NO2]C:503 |
x,y,z |
1_555 |
3 |
1 |
152 |
37.4 |
0.8 |
0.968 |
0 |
0 |
0 |
0.000 |
| 36 |
41 |
|
[CU]A:502 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
15197 |
36.4 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.073 |
42 |
|
[CU]B:502 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
15054 |
29.8 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.073 |
43 |
|
[CU]C:502 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
15155 |
29.7 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.073 |
| Average: |
31.9 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.073 |
| 37 |
44 |
|
B |
6 |
2 |
15197 |
◊ |
[ACT]A:1510 |
x-1/2,-y+1/2,-z+1 |
4_456 |
1 |
1 |
182 |
36.0 |
-0.7 |
0.372 |
0 |
0 |
0 |
0.000 |
| 38 |
45 |
|
[ACT]B:1506 |
4 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
7 |
4 |
15155 |
35.7 |
-0.4 |
0.528 |
0 |
0 |
0 |
0.002 |
| 39 |
46 |
|
[NO2]B:503 |
3 |
1 |
153 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
15197 |
35.0 |
0.1 |
0.686 |
1 |
0 |
0 |
0.002 |
| 40 |
47 |
|
[CU]A:502 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
5 |
15155 |
34.7 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.087 |
48 |
|
[CU]B:502 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
8 |
5 |
15197 |
29.1 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.087 |
49 |
|
[CU]C:502 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
15054 |
28.8 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.087 |
| Average: |
30.9 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.087 |
| 41 |
50 |
|
[NO2]C:503 |
3 |
1 |
152 |
f |
C |
x,y,z |
1_555 |
8 |
5 |
15054 |
34.6 |
0.1 |
0.715 |
1 |
0 |
0 |
0.002 |
| 42 |
51 |
|
[NO2]A:503 |
3 |
1 |
153 |
f |
[CU]A:502 |
x,y,z |
1_555 |
1 |
1 |
125 |
27.3 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.042 |
52 |
|
[NO2]B:503 |
3 |
1 |
153 |
f |
[CU]B:502 |
x,y,z |
1_555 |
1 |
1 |
125 |
22.0 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.042 |
53 |
|
[NO2]C:503 |
3 |
1 |
152 |
f |
[CU]C:502 |
x,y,z |
1_555 |
1 |
1 |
125 |
22.0 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.042 |
| Average: |
23.8 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.042 |
| 43 |
54 |
|
[ACT]C:504 |
3 |
1 |
182 |
f |
[CU]C:502 |
x,y,z |
1_555 |
1 |
1 |
125 |
21.8 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.016 |
| 44 |
55 |
|
[ACT]B:504 |
3 |
1 |
184 |
f |
[CU]B:502 |
x,y,z |
1_555 |
1 |
1 |
125 |
21.8 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.015 |
| 45 |
56 |
|
A |
1 |
1 |
15155 |
x |
A |
x-1,y,z |
1_455 |
2 |
1 |
15155 |
6.6 |
-0.2 |
0.366 |
0 |
0 |
0 |
0.000 |
|