## |
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 |
|
D |
117 |
27 |
15278 |
◊ |
A |
x,-y,-z+1 |
4_556 |
108 |
28 |
15464 |
1048.2 |
-10.4 |
0.080 |
13 |
4 |
0 |
0.224 |
2 |
2 |
|
C |
108 |
29 |
15315 |
◊ |
B |
-x-1/2,-y-1/2,z-1/2 |
6_444 |
99 |
24 |
15390 |
953.8 |
-7.4 |
0.171 |
17 |
7 |
0 |
0.239 |
3 |
3 |
|
D |
105 |
31 |
15278 |
◊ |
D |
-x-1,y,-z+3/2 |
3_456 |
105 |
31 |
15278 |
892.7 |
7.9 |
0.906 |
8 |
12 |
0 |
0.034 |
4 |
|
B |
95 |
30 |
15390 |
◊ |
B |
-x,y,-z+3/2 |
3_556 |
95 |
30 |
15390 |
835.6 |
0.4 |
0.588 |
8 |
10 |
0 |
0.034 |
Average: |
864.2 |
4.2 |
0.747 |
8 |
11 |
0 |
0.034 |
4 |
5 |
|
C |
76 |
18 |
15315 |
◊ |
B |
x-1/2,-y-1/2,-z+1 |
8_446 |
78 |
20 |
15390 |
669.5 |
-6.6 |
0.130 |
7 |
1 |
0 |
0.148 |
5 |
6 |
|
A |
69 |
16 |
15464 |
◊ |
D |
-x-1,-y,z-1/2 |
2_454 |
77 |
17 |
15278 |
633.2 |
-5.1 |
0.202 |
9 |
1 |
0 |
0.123 |
6 |
7 |
|
C |
62 |
20 |
15315 |
◊ |
A |
x,y,z |
1_555 |
66 |
21 |
15464 |
580.4 |
2.5 |
0.689 |
3 |
2 |
0 |
0.000 |
7 |
8 |
|
C |
41 |
15 |
15315 |
◊ |
A |
-x-1,y,-z+1/2 |
3_455 |
38 |
14 |
15464 |
301.0 |
2.3 |
0.745 |
9 |
2 |
0 |
0.000 |
8 |
9 |
|
C |
37 |
11 |
15315 |
◊ |
A |
-x,y,-z+1/2 |
3_555 |
34 |
11 |
15464 |
273.6 |
-4.1 |
0.174 |
2 |
0 |
0 |
0.000 |
9 |
10 |
|
[THM]C:502 |
17 |
1 |
386 |
f |
C |
x,y,z |
1_555 |
38 |
17 |
15315 |
257.4 |
0.9 |
0.376 |
5 |
0 |
0 |
0.100 |
11 |
|
[THM]A:401 |
17 |
1 |
386 |
f |
A |
x,y,z |
1_555 |
39 |
17 |
15464 |
256.3 |
1.1 |
0.410 |
4 |
0 |
0 |
0.100 |
12 |
|
[THM]D:403 |
17 |
1 |
386 |
f |
D |
x,y,z |
1_555 |
38 |
17 |
15278 |
254.2 |
1.1 |
0.389 |
6 |
0 |
0 |
0.100 |
13 |
|
[THM]B:403 |
17 |
1 |
383 |
f |
B |
x,y,z |
1_555 |
37 |
17 |
15390 |
253.9 |
0.9 |
0.404 |
5 |
0 |
0 |
0.100 |
Average: |
255.4 |
1.0 |
0.395 |
5 |
0 |
0 |
0.100 |
10 |
14 |
|
D |
26 |
9 |
15278 |
◊ |
C |
-x-1,y,-z+1/2 |
3_455 |
26 |
9 |
15315 |
236.6 |
-2.3 |
0.263 |
1 |
0 |
0 |
0.000 |
11 |
15 |
|
C |
33 |
13 |
15315 |
◊ |
B |
-x,y,-z+1/2 |
3_555 |
29 |
15 |
15390 |
227.9 |
-1.9 |
0.324 |
0 |
1 |
0 |
0.000 |
12 |
16 |
|
A |
26 |
9 |
15464 |
◊ |
B |
-x-1/2,-y-1/2,z-1/2 |
6_444 |
28 |
6 |
15390 |
216.2 |
0.3 |
0.592 |
0 |
0 |
0 |
0.000 |
13 |
17 |
|
D |
32 |
13 |
15278 |
◊ |
D |
x,-y,-z+1 |
4_556 |
32 |
13 |
15278 |
215.5 |
2.8 |
0.805 |
0 |
0 |
0 |
0.000 |
14 |
18 |
|
A |
23 |
6 |
15464 |
◊ |
A |
-x-1,y,-z+1/2 |
3_455 |
23 |
6 |
15464 |
208.6 |
-3.0 |
0.152 |
0 |
0 |
0 |
0.020 |
15 |
19 |
|
C |
27 |
7 |
15315 |
◊ |
D |
-x-1,-y,z-1/2 |
2_454 |
28 |
10 |
15278 |
199.2 |
2.1 |
0.721 |
1 |
0 |
0 |
0.000 |
16 |
20 |
|
D |
23 |
10 |
15278 |
◊ |
B |
x,y,z |
1_555 |
22 |
9 |
15390 |
188.0 |
0.9 |
0.664 |
1 |
1 |
0 |
0.000 |
17 |
21 |
|
A |
18 |
6 |
15464 |
◊ |
B |
x-1/2,-y-1/2,-z+1 |
8_446 |
22 |
9 |
15390 |
166.6 |
0.9 |
0.670 |
2 |
2 |
0 |
0.000 |
18 |
22 |
|
C |
23 |
5 |
15315 |
◊ |
C |
-x-1,y,-z+1/2 |
3_455 |
23 |
5 |
15315 |
135.3 |
-2.2 |
0.272 |
2 |
0 |
0 |
0.023 |
19 |
23 |
|
D |
17 |
6 |
15278 |
◊ |
C |
x,-y,-z+1 |
4_556 |
18 |
8 |
15315 |
130.8 |
1.6 |
0.661 |
2 |
3 |
0 |
0.000 |
20 |
24 |
|
B |
17 |
8 |
15390 |
◊ |
A |
x,y,z |
1_555 |
22 |
10 |
15464 |
129.6 |
1.8 |
0.748 |
0 |
1 |
0 |
0.000 |
21 |
25 |
|
C |
8 |
3 |
15315 |
◊ |
A |
-x-1/2,-y-1/2,z-1/2 |
6_444 |
9 |
4 |
15464 |
92.2 |
0.5 |
0.635 |
0 |
0 |
0 |
0.000 |
22 |
26 |
|
D |
10 |
6 |
15278 |
◊ |
B |
x-1,y,z |
1_455 |
12 |
7 |
15390 |
71.1 |
-0.0 |
0.533 |
0 |
0 |
0 |
0.000 |
23 |
27 |
|
D |
8 |
4 |
15278 |
◊ |
B |
-x-1,y,-z+3/2 |
3_456 |
10 |
4 |
15390 |
61.9 |
0.3 |
0.626 |
0 |
0 |
0 |
0.000 |
24 |
28 |
|
[ACT]D:405 |
3 |
1 |
182 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
15278 |
57.8 |
0.2 |
0.701 |
0 |
0 |
0 |
0.000 |
25 |
29 |
|
[NI]D:401 |
1 |
1 |
115 |
◊ |
A |
x,-y,-z+1 |
4_556 |
11 |
5 |
15464 |
46.2 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.216 |
30 |
|
C |
9 |
4 |
15315 |
◊ |
[NI]B:401 |
-x-1/2,-y-1/2,z-1/2 |
6_444 |
1 |
1 |
115 |
44.7 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.216 |
31 |
|
[NI]C:501 |
1 |
1 |
115 |
◊ |
B |
-x-1/2,-y-1/2,z-1/2 |
6_444 |
9 |
4 |
15390 |
40.7 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.216 |
32 |
|
[NI]D:404 |
1 |
1 |
115 |
◊ |
D |
x,y,z |
1_555 |
14 |
6 |
15278 |
40.2 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.216 |
33 |
|
[NI]A:402 |
1 |
1 |
115 |
◊ |
D |
x,-y,-z+1 |
4_556 |
12 |
6 |
15278 |
34.0 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.216 |
Average: |
41.1 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.216 |
26 |
34 |
|
[ACT]D:405 |
4 |
1 |
182 |
f |
C |
-x-1,y,-z+1/2 |
3_455 |
8 |
3 |
15315 |
43.5 |
-0.2 |
0.683 |
0 |
0 |
0 |
0.003 |
27 |
35 |
|
[NI]D:402 |
1 |
1 |
115 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
15278 |
43.3 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.135 |
36 |
|
[NI]B:402 |
1 |
1 |
115 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
15390 |
41.9 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.135 |
37 |
|
A |
5 |
2 |
15464 |
◊ |
[NI]D:402 |
-x-1,-y,z-1/2 |
2_454 |
1 |
1 |
115 |
41.8 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.135 |
Average: |
42.3 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.135 |
28 |
38 |
|
[NI]D:401 |
1 |
1 |
115 |
cf |
D |
x,y,z |
1_555 |
5 |
2 |
15278 |
41.5 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.087 |
39 |
|
[NI]B:401 |
1 |
1 |
115 |
cf |
B |
x,y,z |
1_555 |
5 |
2 |
15390 |
40.6 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.087 |
Average: |
41.0 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.087 |
29 |
40 |
|
C |
6 |
2 |
15315 |
f |
[NI]B:402 |
x-1/2,-y-1/2,-z+1 |
8_446 |
1 |
1 |
115 |
39.1 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.063 |
30 |
41 |
|
[NI]C:501 |
1 |
1 |
115 |
f |
C |
x,y,z |
1_555 |
4 |
2 |
15315 |
38.1 |
-5.4 |
0.000 |
0 |
0 |
0 |
0.081 |
31 |
42 |
|
[NI]D:404 |
1 |
1 |
115 |
◊ |
A |
x,-y,-z+1 |
4_556 |
6 |
2 |
15464 |
36.0 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.124 |
43 |
|
[NI]A:402 |
1 |
1 |
115 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
15464 |
33.6 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.124 |
Average: |
34.8 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.124 |
32 |
44 |
|
[NI]D:404 |
1 |
1 |
115 |
f |
[NI]A:402 |
x,-y,-z+1 |
4_556 |
1 |
1 |
115 |
20.7 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.100 |
33 |
45 |
|
A |
3 |
2 |
15464 |
◊ |
[NI]B:402 |
-x-1/2,-y-1/2,z-1/2 |
6_444 |
1 |
1 |
115 |
17.0 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.000 |
46 |
|
[NI]D:402 |
1 |
1 |
115 |
◊ |
C |
x,-y,-z+1 |
4_556 |
3 |
2 |
15315 |
10.3 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.000 |
Average: |
13.7 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.000 |
34 |
47 |
|
[NI]A:402 |
1 |
1 |
115 |
◊ |
D |
-x-1,-y,z-1/2 |
2_454 |
3 |
1 |
15278 |
13.0 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.019 |
48 |
|
[NI]C:501 |
1 |
1 |
115 |
◊ |
B |
x-1/2,-y-1/2,-z+1 |
8_446 |
3 |
1 |
15390 |
11.4 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.019 |
49 |
|
[NI]D:404 |
1 |
1 |
115 |
◊ |
D |
-x-1,y,-z+3/2 |
3_456 |
1 |
1 |
15278 |
1.3 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.019 |
Average: |
8.6 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.019 |
35 |
50 |
|
C |
2 |
1 |
15315 |
◊ |
[NI]B:402 |
-x-1/2,-y-1/2,z-1/2 |
6_444 |
1 |
1 |
115 |
4.5 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.007 |
36 |
51 |
|
[NI]D:402 |
1 |
1 |
115 |
f |
D |
-x-1,y,-z+3/2 |
3_456 |
1 |
1 |
15278 |
1.7 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.002 |
|