## |
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 |
|
C |
327 |
89 |
19352 |
◊ |
A |
x,y,z |
1_555 |
319 |
88 |
19219 |
2955.6 |
-23.1 |
0.199 |
43 |
12 |
0 |
0.822 |
2 |
|
D |
318 |
88 |
19432 |
◊ |
B |
x,y,z |
1_555 |
321 |
89 |
19274 |
2936.9 |
-23.0 |
0.167 |
43 |
12 |
0 |
0.822 |
Average: |
2946.2 |
-23.1 |
0.183 |
43 |
12 |
0 |
0.822 |
2 |
3 |
|
D |
95 |
29 |
19432 |
◊ |
A |
x,y,z |
1_555 |
94 |
28 |
19219 |
910.9 |
-10.9 |
0.079 |
8 |
0 |
0 |
0.190 |
4 |
|
C |
95 |
28 |
19352 |
◊ |
B |
x,y,z |
1_555 |
93 |
28 |
19274 |
908.4 |
-10.7 |
0.093 |
8 |
0 |
0 |
0.190 |
Average: |
909.6 |
-10.8 |
0.086 |
8 |
0 |
0 |
0.190 |
3 |
5 |
|
D |
97 |
26 |
19432 |
◊ |
C |
x,y,z |
1_555 |
103 |
27 |
19352 |
908.7 |
-3.7 |
0.515 |
10 |
13 |
0 |
0.129 |
6 |
|
B |
104 |
29 |
19274 |
◊ |
A |
x,y,z |
1_555 |
104 |
29 |
19219 |
907.6 |
-3.5 |
0.570 |
9 |
12 |
0 |
0.129 |
Average: |
908.2 |
-3.6 |
0.543 |
10 |
13 |
0 |
0.129 |
4 |
7 |
|
C |
79 |
20 |
19352 |
◊ |
B |
-x+2,y-1/2,-z+1/2 |
4_745 |
83 |
26 |
19274 |
736.8 |
0.4 |
0.734 |
8 |
4 |
0 |
0.000 |
8 |
|
A |
85 |
26 |
19219 |
◊ |
D |
-x+1,y-1/2,-z+1/2 |
4_645 |
77 |
21 |
19432 |
708.3 |
-1.1 |
0.653 |
6 |
3 |
0 |
0.000 |
Average: |
722.5 |
-0.3 |
0.693 |
7 |
4 |
0 |
0.000 |
5 |
9 |
|
[AMP]A:501 |
22 |
1 |
483 |
f |
A |
x,y,z |
1_555 |
45 |
19 |
19219 |
311.7 |
-1.5 |
0.540 |
4 |
0 |
0 |
0.192 |
10 |
|
[AMP]B:501 |
22 |
1 |
485 |
f |
B |
x,y,z |
1_555 |
44 |
19 |
19274 |
308.5 |
-1.7 |
0.507 |
6 |
0 |
0 |
0.192 |
11 |
|
[AMP]D:502 |
23 |
1 |
483 |
f |
D |
x,y,z |
1_555 |
41 |
19 |
19432 |
302.7 |
-2.9 |
0.426 |
7 |
0 |
0 |
0.192 |
12 |
|
[AMP]C:502 |
22 |
1 |
473 |
f |
C |
x,y,z |
1_555 |
42 |
19 |
19352 |
297.6 |
-2.2 |
0.485 |
6 |
0 |
0 |
0.192 |
Average: |
305.1 |
-2.1 |
0.490 |
6 |
0 |
0 |
0.192 |
6 |
13 |
|
B |
26 |
8 |
19274 |
◊ |
C |
-x+3/2,-y+2,z-1/2 |
2_674 |
32 |
11 |
19352 |
268.6 |
0.4 |
0.686 |
3 |
5 |
0 |
0.000 |
7 |
14 |
|
D |
21 |
5 |
19432 |
◊ |
B |
-x+1,y-1/2,-z+1/2 |
4_645 |
24 |
7 |
19274 |
189.2 |
1.4 |
0.815 |
3 |
6 |
0 |
0.000 |
15 |
|
A |
23 |
6 |
19219 |
◊ |
C |
-x+2,y-1/2,-z+1/2 |
4_745 |
20 |
5 |
19352 |
182.0 |
1.4 |
0.823 |
4 |
7 |
0 |
0.000 |
Average: |
185.6 |
1.4 |
0.819 |
4 |
7 |
0 |
0.000 |
8 |
16 |
|
B |
15 |
6 |
19274 |
◊ |
D |
-x+3/2,-y+2,z-1/2 |
2_674 |
14 |
4 |
19432 |
121.7 |
-0.3 |
0.595 |
1 |
2 |
0 |
0.000 |
9 |
17 |
|
[GOL]A:504 |
5 |
1 |
222 |
f |
A |
x,y,z |
1_555 |
16 |
5 |
19219 |
114.7 |
-0.5 |
0.519 |
4 |
0 |
0 |
0.075 |
18 |
|
[GOL]C:508 |
5 |
1 |
221 |
f |
C |
x,y,z |
1_555 |
16 |
5 |
19352 |
110.6 |
-0.5 |
0.510 |
3 |
0 |
0 |
0.075 |
19 |
|
[GOL]B:503 |
5 |
1 |
222 |
f |
B |
x,y,z |
1_555 |
16 |
5 |
19274 |
109.3 |
-0.5 |
0.507 |
4 |
0 |
0 |
0.075 |
Average: |
111.5 |
-0.5 |
0.512 |
4 |
0 |
0 |
0.075 |
10 |
20 |
|
[EDO]D:507 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
18 |
6 |
19432 |
111.8 |
3.5 |
0.521 |
5 |
0 |
0 |
0.000 |
11 |
21 |
|
[GOL]D:508 |
6 |
1 |
222 |
f |
D |
x,y,z |
1_555 |
18 |
5 |
19432 |
110.5 |
-0.5 |
0.527 |
2 |
0 |
0 |
0.032 |
12 |
22 |
|
[EDO]C:507 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
19 |
6 |
19352 |
109.7 |
3.5 |
0.519 |
3 |
0 |
0 |
0.000 |
13 |
23 |
|
[EDO]C:504 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
18 |
9 |
19352 |
107.2 |
3.2 |
0.521 |
4 |
0 |
0 |
0.000 |
14 |
24 |
|
[EDO]D:504 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
18 |
8 |
19432 |
101.8 |
2.9 |
0.507 |
4 |
0 |
0 |
0.000 |
15 |
25 |
|
[NO3]D:503 |
4 |
1 |
165 |
f |
D |
x,y,z |
1_555 |
16 |
8 |
19432 |
101.4 |
1.5 |
0.724 |
4 |
0 |
0 |
0.010 |
26 |
|
[NO3]B:502 |
4 |
1 |
165 |
f |
B |
x,y,z |
1_555 |
17 |
8 |
19274 |
101.1 |
1.5 |
0.742 |
4 |
0 |
0 |
0.010 |
Average: |
101.3 |
1.5 |
0.733 |
4 |
0 |
0 |
0.010 |
16 |
27 |
|
[NO3]C:503 |
4 |
1 |
164 |
f |
C |
x,y,z |
1_555 |
16 |
8 |
19352 |
99.9 |
1.5 |
0.737 |
5 |
0 |
0 |
0.035 |
28 |
|
[NO3]A:502 |
4 |
1 |
165 |
f |
A |
x,y,z |
1_555 |
15 |
8 |
19219 |
99.0 |
0.6 |
0.446 |
4 |
0 |
0 |
0.035 |
Average: |
99.5 |
1.1 |
0.592 |
5 |
0 |
0 |
0.035 |
17 |
29 |
|
[EDO]C:505 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
19352 |
87.8 |
1.4 |
0.173 |
0 |
0 |
0 |
0.000 |
18 |
30 |
|
[EDO]D:505 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
11 |
5 |
19432 |
85.3 |
1.4 |
0.160 |
0 |
0 |
0 |
0.000 |
19 |
31 |
|
[EDO]A:503 |
4 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
15 |
5 |
19219 |
76.3 |
1.7 |
0.226 |
0 |
0 |
0 |
0.000 |
20 |
32 |
|
[EDO]D:506 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
15 |
5 |
19432 |
75.6 |
1.7 |
0.223 |
0 |
0 |
0 |
0.000 |
21 |
33 |
|
[EDO]C:506 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
14 |
5 |
19352 |
74.6 |
1.6 |
0.217 |
0 |
0 |
0 |
0.000 |
22 |
34 |
|
[NO3]D:501 |
4 |
1 |
164 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
19274 |
72.4 |
1.2 |
0.524 |
5 |
0 |
0 |
0.020 |
23 |
35 |
|
[NO3]C:501 |
4 |
1 |
164 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
19219 |
72.2 |
1.2 |
0.530 |
5 |
0 |
0 |
0.040 |
36 |
|
[NO3]A:505 |
4 |
1 |
165 |
f |
C |
x,y,z |
1_555 |
10 |
3 |
19352 |
66.2 |
1.1 |
0.533 |
5 |
0 |
0 |
0.040 |
Average: |
69.2 |
1.2 |
0.532 |
5 |
0 |
0 |
0.040 |
24 |
37 |
|
[NO3]C:501 |
4 |
1 |
164 |
◊ |
C |
x,y,z |
1_555 |
14 |
4 |
19352 |
69.0 |
0.6 |
0.419 |
1 |
0 |
0 |
0.000 |
38 |
|
[NO3]A:505 |
4 |
1 |
165 |
◊ |
A |
x,y,z |
1_555 |
14 |
4 |
19219 |
63.3 |
0.6 |
0.435 |
1 |
0 |
0 |
0.000 |
Average: |
66.2 |
0.6 |
0.427 |
1 |
0 |
0 |
0.000 |
25 |
39 |
|
[NO3]D:501 |
4 |
1 |
164 |
◊ |
D |
x,y,z |
1_555 |
14 |
4 |
19432 |
68.9 |
0.6 |
0.410 |
1 |
0 |
0 |
0.000 |
40 |
|
[NO3]B:504 |
4 |
1 |
165 |
◊ |
B |
x,y,z |
1_555 |
14 |
4 |
19274 |
63.6 |
0.6 |
0.432 |
1 |
0 |
0 |
0.000 |
Average: |
66.3 |
0.6 |
0.421 |
1 |
0 |
0 |
0.000 |
26 |
41 |
|
[NO3]B:504 |
4 |
1 |
165 |
f |
D |
x,y,z |
1_555 |
10 |
3 |
19432 |
67.5 |
1.2 |
0.537 |
5 |
0 |
0 |
0.024 |
27 |
42 |
|
A |
5 |
1 |
19219 |
◊ |
B |
-x+1,y-1/2,-z+1/2 |
4_645 |
11 |
3 |
19274 |
64.4 |
1.2 |
0.805 |
1 |
0 |
0 |
0.000 |
43 |
|
A |
6 |
2 |
19219 |
◊ |
B |
-x+2,y-1/2,-z+1/2 |
4_745 |
4 |
1 |
19274 |
42.0 |
0.6 |
0.791 |
0 |
0 |
0 |
0.000 |
Average: |
53.2 |
0.9 |
0.798 |
1 |
0 |
0 |
0.000 |
28 |
44 |
|
[EDO]C:506 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
19432 |
53.2 |
0.4 |
0.602 |
0 |
0 |
0 |
0.000 |
29 |
45 |
|
[EDO]A:503 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
19274 |
52.0 |
0.3 |
0.566 |
0 |
0 |
0 |
0.000 |
46 |
|
[EDO]D:506 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
11 |
4 |
19352 |
50.6 |
0.3 |
0.613 |
0 |
0 |
0 |
0.000 |
Average: |
51.3 |
0.3 |
0.589 |
0 |
0 |
0 |
0.000 |
30 |
47 |
|
[AMP]C:502 |
6 |
1 |
473 |
◊ |
B |
-x+2,y-1/2,-z+1/2 |
4_745 |
4 |
2 |
19274 |
37.6 |
-0.3 |
0.597 |
0 |
0 |
0 |
0.000 |
48 |
|
A |
2 |
2 |
19219 |
◊ |
[AMP]D:502 |
-x+1,y-1/2,-z+1/2 |
4_645 |
4 |
1 |
483 |
23.8 |
-0.1 |
0.606 |
0 |
0 |
0 |
0.000 |
Average: |
30.7 |
-0.2 |
0.602 |
0 |
0 |
0 |
0.000 |
31 |
49 |
|
[GOL]B:503 |
3 |
1 |
222 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
19432 |
35.6 |
0.0 |
0.463 |
0 |
0 |
0 |
0.000 |
50 |
|
[GOL]C:508 |
2 |
1 |
221 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
19219 |
35.0 |
-0.0 |
0.454 |
0 |
0 |
0 |
0.000 |
51 |
|
[GOL]A:504 |
2 |
1 |
222 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
19352 |
33.2 |
0.0 |
0.479 |
0 |
0 |
0 |
0.000 |
Average: |
34.6 |
0.0 |
0.465 |
0 |
0 |
0 |
0.000 |
32 |
52 |
|
[GOL]D:508 |
3 |
1 |
222 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
19274 |
32.1 |
-0.0 |
0.477 |
0 |
0 |
0 |
0.000 |
33 |
53 |
|
D |
3 |
2 |
19432 |
◊ |
C |
x-1/2,-y+3/2,-z+1 |
3_466 |
4 |
2 |
19352 |
28.7 |
-0.7 |
0.262 |
0 |
0 |
0 |
0.000 |
34 |
54 |
|
[EDO]D:506 |
2 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
19219 |
22.8 |
0.8 |
0.901 |
0 |
0 |
0 |
0.000 |
55 |
|
[EDO]A:503 |
2 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
19432 |
19.0 |
0.6 |
0.889 |
0 |
0 |
0 |
0.000 |
Average: |
20.9 |
0.7 |
0.895 |
0 |
0 |
0 |
0.000 |
35 |
56 |
|
[EDO]C:506 |
2 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
19274 |
21.1 |
0.7 |
0.898 |
0 |
0 |
0 |
0.000 |
36 |
57 |
|
[EDO]D:507 |
2 |
1 |
185 |
f |
[NO3]B:504 |
x,y,z |
1_555 |
1 |
1 |
165 |
20.8 |
0.6 |
0.500 |
1 |
0 |
0 |
0.000 |
37 |
58 |
|
[EDO]C:507 |
2 |
1 |
184 |
f |
[NO3]A:505 |
x,y,z |
1_555 |
1 |
1 |
165 |
20.3 |
0.5 |
0.500 |
1 |
0 |
0 |
0.000 |
38 |
59 |
|
D |
4 |
2 |
19432 |
◊ |
C |
x-1,y,z |
1_455 |
3 |
2 |
19352 |
16.7 |
0.4 |
0.756 |
0 |
0 |
0 |
0.000 |
39 |
60 |
|
[EDO]D:507 |
2 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
19274 |
10.7 |
0.3 |
0.844 |
0 |
0 |
0 |
0.000 |
40 |
61 |
|
[GOL]A:504 |
1 |
1 |
222 |
◊ |
D |
-x+1,y-1/2,-z+1/2 |
4_645 |
2 |
1 |
19432 |
10.1 |
-0.4 |
0.196 |
0 |
0 |
0 |
0.000 |
62 |
|
C |
3 |
1 |
19352 |
◊ |
[GOL]B:503 |
-x+2,y-1/2,-z+1/2 |
4_745 |
3 |
1 |
222 |
9.8 |
-0.5 |
0.241 |
0 |
0 |
0 |
0.000 |
Average: |
10.0 |
-0.5 |
0.218 |
0 |
0 |
0 |
0.000 |
41 |
63 |
|
[EDO]C:507 |
2 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
19219 |
8.7 |
0.2 |
0.829 |
0 |
0 |
0 |
0.000 |
42 |
64 |
|
[EDO]C:507 |
1 |
1 |
184 |
f |
[NO3]C:503 |
x,y,z |
1_555 |
1 |
1 |
164 |
5.2 |
0.2 |
1.000 |
0 |
0 |
0 |
0.000 |
43 |
65 |
|
[EDO]D:507 |
1 |
1 |
185 |
f |
[NO3]D:503 |
x,y,z |
1_555 |
1 |
1 |
165 |
1.1 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
|