## |
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 |
431 |
106 |
24419 |
◊ |
C |
x,y,z |
1_555 |
430 |
106 |
24457 |
3883.5 |
-44.1 |
0.032 |
52 |
12 |
0 |
0.362 |
2 |
|
B |
428 |
106 |
24412 |
◊ |
A |
x,y,z |
1_555 |
428 |
106 |
24457 |
3880.2 |
-44.4 |
0.031 |
52 |
12 |
0 |
0.362 |
Average: |
3881.8 |
-44.3 |
0.032 |
52 |
12 |
0 |
0.362 |
2 |
3 |
|
N |
186 |
54 |
28490 |
◊ |
B |
x,y,z |
1_555 |
186 |
49 |
24412 |
1775.7 |
-14.4 |
0.156 |
16 |
6 |
0 |
0.197 |
4 |
|
M |
184 |
52 |
28484 |
◊ |
A |
x,y,z |
1_555 |
188 |
49 |
24457 |
1760.7 |
-14.9 |
0.149 |
16 |
6 |
0 |
0.197 |
5 |
|
P |
178 |
49 |
28687 |
◊ |
D |
x,y,z |
1_555 |
184 |
49 |
24419 |
1705.4 |
-14.7 |
0.164 |
11 |
6 |
0 |
0.197 |
6 |
|
O |
177 |
48 |
28645 |
◊ |
C |
x,y,z |
1_555 |
185 |
50 |
24457 |
1700.6 |
-13.9 |
0.192 |
11 |
7 |
0 |
0.197 |
Average: |
1735.6 |
-14.5 |
0.165 |
14 |
6 |
0 |
0.197 |
3 |
7 |
|
N |
85 |
28 |
28490 |
◊ |
D |
x-1,y-1,z-1 |
1_444 |
97 |
33 |
24419 |
773.4 |
0.9 |
0.803 |
8 |
7 |
0 |
0.000 |
8 |
|
M |
82 |
28 |
28484 |
◊ |
C |
x-1,y,z |
1_455 |
89 |
31 |
24457 |
747.1 |
-0.4 |
0.723 |
6 |
5 |
0 |
0.000 |
Average: |
760.3 |
0.2 |
0.763 |
7 |
6 |
0 |
0.000 |
4 |
9 |
|
N |
56 |
18 |
28490 |
◊ |
A |
x,y,z |
1_555 |
53 |
16 |
24457 |
544.1 |
0.2 |
0.736 |
9 |
9 |
0 |
0.028 |
10 |
|
O |
58 |
19 |
28645 |
◊ |
D |
x,y,z |
1_555 |
52 |
16 |
24419 |
538.4 |
0.1 |
0.715 |
7 |
8 |
0 |
0.028 |
11 |
|
P |
56 |
18 |
28687 |
◊ |
C |
x,y,z |
1_555 |
53 |
16 |
24457 |
538.2 |
0.1 |
0.721 |
7 |
7 |
0 |
0.028 |
12 |
|
M |
58 |
19 |
28484 |
◊ |
B |
x,y,z |
1_555 |
52 |
16 |
24412 |
537.1 |
0.3 |
0.738 |
8 |
9 |
0 |
0.028 |
Average: |
539.4 |
0.2 |
0.727 |
8 |
8 |
0 |
0.028 |
5 |
13 |
|
M |
50 |
14 |
28484 |
◊ |
N |
x-1,y+1,z |
1_465 |
51 |
14 |
28490 |
447.6 |
-2.2 |
0.443 |
7 |
0 |
0 |
0.000 |
6 |
14 |
|
C |
39 |
13 |
24457 |
◊ |
B |
x,y,z |
1_555 |
33 |
13 |
24412 |
296.7 |
-0.3 |
0.677 |
0 |
0 |
0 |
0.000 |
7 |
15 |
|
A |
34 |
14 |
24457 |
◊ |
P |
x-1,y,z-1 |
1_454 |
38 |
15 |
28687 |
247.2 |
1.9 |
0.832 |
0 |
2 |
0 |
0.000 |
8 |
16 |
|
[XCC]B:800 |
9 |
1 |
334 |
f |
B |
x,y,z |
1_555 |
35 |
14 |
24412 |
196.3 |
-25.3 |
0.181 |
0 |
0 |
0 |
0.262 |
17 |
|
[XCC]D:800 |
9 |
1 |
335 |
f |
D |
x,y,z |
1_555 |
33 |
14 |
24419 |
194.5 |
-25.3 |
0.161 |
0 |
0 |
0 |
0.262 |
18 |
|
[XCC]A:800 |
9 |
1 |
333 |
f |
A |
x,y,z |
1_555 |
35 |
14 |
24457 |
193.3 |
-25.0 |
0.181 |
0 |
0 |
0 |
0.262 |
19 |
|
[XCC]C:800 |
9 |
1 |
332 |
f |
C |
x,y,z |
1_555 |
32 |
13 |
24457 |
190.9 |
-24.8 |
0.152 |
0 |
0 |
0 |
0.262 |
Average: |
193.8 |
-25.1 |
0.169 |
0 |
0 |
0 |
0.262 |
9 |
20 |
|
[SF4]B:750 |
8 |
1 |
307 |
f |
B |
x,y,z |
1_555 |
30 |
14 |
24412 |
174.9 |
-19.8 |
0.285 |
0 |
0 |
0 |
0.206 |
21 |
|
[SF4]A:750 |
8 |
1 |
307 |
f |
A |
x,y,z |
1_555 |
27 |
14 |
24457 |
174.5 |
-19.7 |
0.391 |
0 |
0 |
0 |
0.206 |
22 |
|
[SF4]C:750 |
8 |
1 |
307 |
f |
C |
x,y,z |
1_555 |
26 |
14 |
24457 |
174.4 |
-19.6 |
0.374 |
0 |
0 |
0 |
0.206 |
23 |
|
[SF4]D:750 |
8 |
1 |
307 |
f |
D |
x,y,z |
1_555 |
28 |
14 |
24419 |
173.1 |
-19.6 |
0.398 |
0 |
0 |
0 |
0.206 |
Average: |
174.2 |
-19.7 |
0.362 |
0 |
0 |
0 |
0.206 |
10 |
24 |
|
[SF4]O:900 |
8 |
1 |
308 |
f |
O |
x,y,z |
1_555 |
22 |
14 |
28645 |
163.2 |
-18.4 |
0.229 |
1 |
0 |
0 |
0.167 |
25 |
|
[SF4]P:900 |
8 |
1 |
309 |
f |
P |
x,y,z |
1_555 |
23 |
14 |
28687 |
162.9 |
-18.6 |
0.188 |
1 |
0 |
0 |
0.167 |
26 |
|
[SF4]M:900 |
8 |
1 |
309 |
f |
M |
x,y,z |
1_555 |
25 |
14 |
28484 |
161.0 |
-18.0 |
0.281 |
1 |
0 |
0 |
0.167 |
27 |
|
[SF4]N:900 |
8 |
1 |
306 |
f |
N |
x,y,z |
1_555 |
24 |
14 |
28490 |
159.9 |
-18.2 |
0.152 |
1 |
0 |
0 |
0.167 |
Average: |
161.7 |
-18.3 |
0.212 |
1 |
0 |
0 |
0.167 |
11 |
28 |
|
B |
19 |
8 |
24412 |
◊ |
P |
x-1,y,z |
1_455 |
16 |
8 |
28687 |
156.3 |
-0.8 |
0.356 |
1 |
0 |
0 |
0.000 |
12 |
29 |
|
[SF4]C:700 |
8 |
1 |
307 |
f |
D |
x,y,z |
1_555 |
15 |
7 |
24419 |
137.8 |
-11.8 |
0.000 |
1 |
0 |
0 |
0.097 |
30 |
|
[SF4]A:700 |
8 |
1 |
308 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
24412 |
136.6 |
-11.7 |
0.000 |
1 |
0 |
0 |
0.097 |
Average: |
137.2 |
-11.8 |
0.000 |
1 |
0 |
0 |
0.097 |
13 |
31 |
|
[SF4]A:700 |
8 |
1 |
308 |
◊ |
A |
x,y,z |
1_555 |
15 |
7 |
24457 |
136.9 |
-11.7 |
0.000 |
1 |
0 |
0 |
0.064 |
32 |
|
[SF4]C:700 |
8 |
1 |
307 |
◊ |
C |
x,y,z |
1_555 |
15 |
7 |
24457 |
136.8 |
-11.7 |
0.000 |
1 |
0 |
0 |
0.064 |
Average: |
136.8 |
-11.7 |
0.000 |
1 |
0 |
0 |
0.064 |
14 |
33 |
|
B |
16 |
4 |
24412 |
◊ |
C |
x-1,y,z |
1_455 |
17 |
7 |
24457 |
128.5 |
-0.2 |
0.599 |
1 |
0 |
0 |
0.000 |
34 |
|
A |
10 |
3 |
24457 |
◊ |
D |
x-1,y-1,z-1 |
1_444 |
8 |
3 |
24419 |
61.4 |
0.2 |
0.670 |
0 |
0 |
0 |
0.000 |
Average: |
94.9 |
-0.0 |
0.635 |
1 |
0 |
0 |
0.000 |
15 |
35 |
|
A |
16 |
6 |
24457 |
◊ |
O |
x-1,y-1,z-1 |
1_444 |
14 |
6 |
28645 |
124.6 |
-2.0 |
0.173 |
0 |
0 |
0 |
0.000 |
16 |
36 |
|
N |
10 |
3 |
28490 |
◊ |
M |
x,y-1,z |
1_545 |
16 |
5 |
28484 |
115.5 |
1.2 |
0.755 |
2 |
0 |
0 |
0.000 |
17 |
37 |
|
A |
14 |
7 |
24457 |
◊ |
N |
x-1,y,z |
1_455 |
15 |
7 |
28490 |
108.2 |
-0.9 |
0.393 |
1 |
0 |
0 |
0.000 |
18 |
38 |
|
C |
15 |
6 |
24457 |
◊ |
P |
x-1,y,z |
1_455 |
13 |
3 |
28687 |
100.4 |
-0.7 |
0.498 |
0 |
0 |
0 |
0.000 |
19 |
39 |
|
N |
13 |
5 |
28490 |
◊ |
O |
x,y-1,z |
1_545 |
12 |
5 |
28645 |
87.4 |
-1.3 |
0.341 |
0 |
0 |
0 |
0.000 |
40 |
|
M |
5 |
2 |
28484 |
◊ |
P |
x-2,y,z-1 |
1_354 |
5 |
2 |
28687 |
55.7 |
0.5 |
0.289 |
0 |
0 |
0 |
0.000 |
Average: |
71.5 |
-0.4 |
0.315 |
0 |
0 |
0 |
0.000 |
20 |
41 |
|
[ACT]M:950 |
3 |
1 |
173 |
f |
M |
x,y,z |
1_555 |
16 |
8 |
28484 |
67.4 |
-1.4 |
0.588 |
0 |
0 |
0 |
0.012 |
21 |
42 |
|
[ACT]O:950 |
3 |
1 |
172 |
f |
O |
x,y,z |
1_555 |
17 |
8 |
28645 |
66.7 |
-1.4 |
0.602 |
0 |
0 |
0 |
0.012 |
22 |
43 |
|
[ACT]N:950 |
3 |
1 |
174 |
f |
N |
x,y,z |
1_555 |
16 |
9 |
28490 |
66.6 |
-1.4 |
0.593 |
0 |
0 |
0 |
0.011 |
23 |
44 |
|
[ACT]P:950 |
3 |
1 |
173 |
f |
P |
x,y,z |
1_555 |
16 |
8 |
28687 |
65.6 |
-1.4 |
0.607 |
0 |
0 |
0 |
0.011 |
24 |
45 |
|
A |
5 |
2 |
24457 |
◊ |
D |
x-1,y,z-1 |
1_454 |
9 |
3 |
24419 |
57.5 |
-0.4 |
0.510 |
0 |
0 |
0 |
0.000 |
25 |
46 |
|
O |
9 |
6 |
28645 |
◊ |
M |
x,y,z |
1_555 |
8 |
4 |
28484 |
43.6 |
-0.4 |
0.491 |
0 |
0 |
0 |
0.000 |
26 |
47 |
|
[CU1]O:901 |
1 |
1 |
125 |
f |
O |
x,y,z |
1_555 |
10 |
6 |
28645 |
35.7 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.057 |
48 |
|
[CU1]M:901 |
1 |
1 |
125 |
f |
M |
x,y,z |
1_555 |
9 |
6 |
28484 |
35.7 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.057 |
49 |
|
[CU1]N:901 |
1 |
1 |
125 |
f |
N |
x,y,z |
1_555 |
11 |
7 |
28490 |
35.1 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.057 |
50 |
|
[CU1]P:901 |
1 |
1 |
125 |
f |
P |
x,y,z |
1_555 |
9 |
6 |
28687 |
34.9 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.057 |
Average: |
35.3 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.057 |
27 |
51 |
|
[NI]M:902 |
1 |
1 |
115 |
f |
M |
x,y,z |
1_555 |
3 |
3 |
28484 |
34.0 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.059 |
52 |
|
[NI]P:902 |
1 |
1 |
115 |
f |
P |
x,y,z |
1_555 |
3 |
3 |
28687 |
33.9 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.059 |
53 |
|
[NI]N:902 |
1 |
1 |
115 |
f |
N |
x,y,z |
1_555 |
3 |
3 |
28490 |
33.6 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.059 |
54 |
|
[NI]O:902 |
1 |
1 |
115 |
f |
O |
x,y,z |
1_555 |
2 |
2 |
28645 |
33.3 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.059 |
Average: |
33.7 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.059 |
28 |
55 |
|
[XCC]C:800 |
4 |
1 |
332 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
24419 |
32.0 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.023 |
56 |
|
[XCC]A:800 |
4 |
1 |
333 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
24412 |
30.9 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.023 |
57 |
|
[XCC]B:800 |
4 |
1 |
334 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
24457 |
30.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.023 |
58 |
|
[XCC]D:800 |
4 |
1 |
335 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
24457 |
30.0 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.023 |
Average: |
30.7 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.023 |
29 |
59 |
|
[ACT]O:950 |
3 |
1 |
172 |
cf |
[CU1]O:901 |
x,y,z |
1_555 |
1 |
1 |
125 |
27.0 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.027 |
60 |
|
[ACT]P:950 |
3 |
1 |
173 |
cf |
[CU1]P:901 |
x,y,z |
1_555 |
1 |
1 |
125 |
26.8 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.027 |
61 |
|
[ACT]N:950 |
3 |
1 |
174 |
cf |
[CU1]N:901 |
x,y,z |
1_555 |
1 |
1 |
125 |
26.6 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.027 |
62 |
|
[ACT]M:950 |
3 |
1 |
173 |
f |
[CU1]M:901 |
x,y,z |
1_555 |
1 |
1 |
125 |
25.9 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.027 |
Average: |
26.5 |
-3.0 |
0.000 |
0 |
0 |
0 |
0.027 |
30 |
63 |
|
[SF4]C:750 |
4 |
1 |
307 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
24419 |
26.4 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.021 |
64 |
|
[SF4]B:750 |
3 |
1 |
307 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
24457 |
26.2 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.021 |
65 |
|
[SF4]D:750 |
3 |
1 |
307 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
24457 |
26.0 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.021 |
66 |
|
[SF4]A:750 |
3 |
1 |
307 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
24412 |
25.0 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.021 |
Average: |
25.9 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.021 |
31 |
67 |
|
[CU1]N:901 |
1 |
1 |
125 |
f |
[SF4]N:900 |
x,y,z |
1_555 |
3 |
1 |
306 |
24.8 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.036 |
68 |
|
[CU1]M:901 |
1 |
1 |
125 |
f |
[SF4]M:900 |
x,y,z |
1_555 |
2 |
1 |
309 |
24.6 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.036 |
69 |
|
[CU1]P:901 |
1 |
1 |
125 |
f |
[SF4]P:900 |
x,y,z |
1_555 |
2 |
1 |
309 |
23.2 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.036 |
70 |
|
[CU1]O:901 |
1 |
1 |
125 |
f |
[SF4]O:900 |
x,y,z |
1_555 |
2 |
1 |
308 |
22.7 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.036 |
Average: |
23.8 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.036 |
32 |
71 |
|
[ACT]N:950 |
3 |
1 |
174 |
f |
[NI]N:902 |
x,y,z |
1_555 |
1 |
1 |
115 |
19.7 |
-2.3 |
0.000 |
0 |
0 |
0 |
0.018 |
72 |
|
[ACT]M:950 |
3 |
1 |
173 |
f |
[NI]M:902 |
x,y,z |
1_555 |
1 |
1 |
115 |
19.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.018 |
Average: |
19.4 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.018 |
33 |
73 |
|
[ACT]O:950 |
3 |
1 |
172 |
f |
[NI]O:902 |
x,y,z |
1_555 |
1 |
1 |
115 |
19.2 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.020 |
74 |
|
[ACT]P:950 |
3 |
1 |
173 |
f |
[NI]P:902 |
x,y,z |
1_555 |
1 |
1 |
115 |
19.1 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.020 |
Average: |
19.2 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.020 |
34 |
75 |
|
[NI]P:902 |
1 |
1 |
115 |
f |
[CU1]P:901 |
x,y,z |
1_555 |
1 |
1 |
125 |
18.1 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.028 |
35 |
76 |
|
[NI]O:902 |
1 |
1 |
115 |
f |
[CU1]O:901 |
x,y,z |
1_555 |
1 |
1 |
125 |
17.8 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.032 |
36 |
77 |
|
[NI]M:902 |
1 |
1 |
115 |
f |
[CU1]M:901 |
x,y,z |
1_555 |
1 |
1 |
125 |
17.8 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.031 |
37 |
78 |
|
[NI]N:902 |
1 |
1 |
115 |
f |
[CU1]N:901 |
x,y,z |
1_555 |
1 |
1 |
125 |
17.6 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.027 |
38 |
79 |
|
[ACT]N:950 |
2 |
1 |
174 |
f |
[SF4]N:900 |
x,y,z |
1_555 |
2 |
1 |
306 |
14.7 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.012 |
39 |
80 |
|
[ACT]P:950 |
2 |
1 |
173 |
f |
[SF4]P:900 |
x,y,z |
1_555 |
2 |
1 |
309 |
13.5 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.011 |
40 |
81 |
|
[ACT]M:950 |
2 |
1 |
173 |
f |
[SF4]M:900 |
x,y,z |
1_555 |
2 |
1 |
309 |
13.4 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.012 |
41 |
82 |
|
[ACT]O:950 |
2 |
1 |
172 |
f |
[SF4]O:900 |
x,y,z |
1_555 |
2 |
1 |
308 |
12.0 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.011 |
42 |
83 |
|
[NI]O:902 |
1 |
1 |
115 |
f |
[SF4]O:900 |
x,y,z |
1_555 |
2 |
1 |
308 |
12.0 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.014 |
84 |
|
[NI]P:902 |
1 |
1 |
115 |
f |
[SF4]P:900 |
x,y,z |
1_555 |
2 |
1 |
309 |
11.4 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.014 |
85 |
|
[NI]N:902 |
1 |
1 |
115 |
f |
[SF4]N:900 |
x,y,z |
1_555 |
2 |
1 |
306 |
11.1 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.014 |
86 |
|
[NI]M:902 |
1 |
1 |
115 |
f |
[SF4]M:900 |
x,y,z |
1_555 |
2 |
1 |
309 |
10.9 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.014 |
Average: |
11.3 |
-1.5 |
0.000 |
0 |
0 |
0 |
0.014 |
43 |
87 |
|
P |
3 |
2 |
28687 |
◊ |
O |
x,y-1,z |
1_545 |
2 |
2 |
28645 |
5.5 |
-0.0 |
0.601 |
0 |
0 |
0 |
0.000 |
44 |
88 |
|
O |
2 |
2 |
28645 |
◊ |
P |
x-1,y+1,z |
1_465 |
2 |
2 |
28687 |
3.2 |
0.0 |
0.660 |
0 |
0 |
0 |
0.000 |
45 |
89 |
|
M |
1 |
1 |
28484 |
◊ |
D |
x-1,y,z-1 |
1_454 |
1 |
1 |
24419 |
2.3 |
0.1 |
0.591 |
0 |
0 |
0 |
0.000 |
|