| ## |
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 |
326 |
83 |
20064 |
◊ |
A |
x,y,z |
1_555 |
329 |
82 |
19488 |
3140.4 |
-34.5 |
0.010 |
38 |
14 |
0 |
0.381 |
2 |
|
E |
327 |
85 |
19955 |
◊ |
D |
x,y,z |
1_555 |
326 |
84 |
19380 |
3121.1 |
-35.6 |
0.009 |
40 |
15 |
0 |
0.381 |
| Average: |
3130.8 |
-35.0 |
0.009 |
39 |
15 |
0 |
0.381 |
| 2 |
3 |
|
E |
225 |
62 |
19955 |
◊ |
B |
x,y,z |
1_555 |
225 |
62 |
20064 |
2129.5 |
-9.1 |
0.440 |
38 |
31 |
0 |
0.377 |
| 3 |
4 |
|
C |
168 |
38 |
6940 |
◊ |
A |
x,y,z |
1_555 |
186 |
48 |
19488 |
1649.5 |
2.0 |
0.827 |
28 |
19 |
0 |
0.194 |
5 |
|
F |
166 |
37 |
6806 |
◊ |
D |
x,y,z |
1_555 |
171 |
46 |
19380 |
1604.5 |
1.1 |
0.770 |
25 |
18 |
0 |
0.194 |
| Average: |
1627.0 |
1.6 |
0.798 |
27 |
19 |
0 |
0.194 |
| 4 |
6 |
|
E |
149 |
38 |
19955 |
◊ |
A |
x,y,z |
1_555 |
149 |
39 |
19488 |
1402.7 |
-4.0 |
0.593 |
18 |
7 |
0 |
0.067 |
7 |
|
B |
147 |
37 |
20064 |
◊ |
D |
x,y,z |
1_555 |
149 |
39 |
19380 |
1377.1 |
-4.0 |
0.605 |
18 |
7 |
0 |
0.067 |
| Average: |
1389.9 |
-4.0 |
0.599 |
18 |
7 |
0 |
0.067 |
| 5 |
8 |
|
[D6N]D:501 |
16 |
1 |
472 |
f |
D |
x,y,z |
1_555 |
46 |
21 |
19380 |
288.2 |
-17.0 |
0.709 |
1 |
0 |
0 |
0.257 |
9 |
|
[D6N]A:502 |
16 |
1 |
470 |
f |
A |
x,y,z |
1_555 |
47 |
21 |
19488 |
286.9 |
-17.0 |
0.694 |
0 |
0 |
0 |
0.257 |
| Average: |
287.6 |
-17.0 |
0.702 |
1 |
0 |
0 |
0.257 |
| 6 |
10 |
|
D |
31 |
9 |
19380 |
◊ |
F |
x,y-1,z |
1_545 |
38 |
7 |
6806 |
284.8 |
-2.0 |
0.404 |
3 |
0 |
0 |
0.000 |
| 7 |
11 |
|
E |
28 |
8 |
19955 |
◊ |
A |
x-1,y,z+1 |
1_456 |
29 |
10 |
19488 |
244.7 |
2.4 |
0.830 |
7 |
6 |
0 |
0.000 |
| 8 |
12 |
|
B |
27 |
11 |
20064 |
◊ |
E |
x,y,z-1 |
1_554 |
19 |
5 |
19955 |
198.1 |
-1.4 |
0.391 |
3 |
5 |
0 |
0.000 |
| 9 |
13 |
|
[HCA]A:501 |
13 |
1 |
344 |
f |
A |
x,y,z |
1_555 |
29 |
13 |
19488 |
194.9 |
1.7 |
0.518 |
7 |
0 |
0 |
0.020 |
14 |
|
[HCA]D:502 |
13 |
1 |
342 |
f |
D |
x,y,z |
1_555 |
30 |
14 |
19380 |
194.6 |
1.9 |
0.522 |
7 |
0 |
0 |
0.020 |
| Average: |
194.7 |
1.8 |
0.520 |
7 |
0 |
0 |
0.020 |
| 10 |
15 |
|
E |
29 |
7 |
19955 |
◊ |
F |
x,y-1,z |
1_545 |
20 |
8 |
6806 |
183.3 |
0.7 |
0.667 |
3 |
1 |
0 |
0.000 |
| 11 |
16 |
|
[CLF]D:505 |
12 |
1 |
452 |
f |
E |
x,y,z |
1_555 |
31 |
13 |
19955 |
181.9 |
-17.5 |
0.084 |
1 |
0 |
0 |
0.440 |
17 |
|
[CLF]A:506 |
12 |
1 |
452 |
f |
B |
x,y,z |
1_555 |
30 |
13 |
20064 |
180.5 |
-17.4 |
0.081 |
1 |
0 |
0 |
0.440 |
| Average: |
181.2 |
-17.5 |
0.082 |
1 |
0 |
0 |
0.440 |
| 12 |
18 |
|
[CLF]A:506 |
12 |
1 |
452 |
◊ |
A |
x,y,z |
1_555 |
29 |
11 |
19488 |
181.6 |
-17.7 |
0.112 |
0 |
0 |
0 |
0.122 |
19 |
|
[CLF]D:505 |
12 |
1 |
452 |
◊ |
D |
x,y,z |
1_555 |
30 |
12 |
19380 |
180.7 |
-17.6 |
0.122 |
0 |
0 |
0 |
0.122 |
| Average: |
181.1 |
-17.7 |
0.117 |
0 |
0 |
0 |
0.122 |
| 13 |
20 |
|
B |
17 |
7 |
20064 |
◊ |
F |
x,y,z-1 |
1_554 |
18 |
4 |
6806 |
160.8 |
-2.3 |
0.225 |
0 |
0 |
0 |
0.000 |
| 14 |
21 |
|
D |
20 |
6 |
19380 |
◊ |
C |
x-1,y+1,z+1 |
1_466 |
15 |
6 |
6940 |
149.8 |
2.5 |
0.876 |
3 |
6 |
0 |
0.000 |
| 15 |
22 |
|
E |
14 |
4 |
19955 |
◊ |
D |
x-1,y,z |
1_455 |
15 |
5 |
19380 |
127.0 |
0.2 |
0.656 |
0 |
0 |
0 |
0.000 |
| 16 |
23 |
|
B |
11 |
3 |
20064 |
◊ |
D |
x,y,z-1 |
1_554 |
13 |
7 |
19380 |
123.3 |
-2.4 |
0.137 |
0 |
0 |
0 |
0.000 |
| 17 |
24 |
|
B |
10 |
2 |
20064 |
◊ |
A |
x-1,y,z |
1_455 |
14 |
4 |
19488 |
101.8 |
-1.2 |
0.381 |
1 |
0 |
0 |
0.000 |
| 18 |
25 |
|
[CO3]D:503 |
4 |
1 |
162 |
f |
D |
x,y,z |
1_555 |
16 |
8 |
19380 |
67.6 |
0.6 |
0.586 |
5 |
0 |
0 |
0.024 |
| 19 |
26 |
|
[CO3]A:503 |
4 |
1 |
162 |
f |
A |
x,y,z |
1_555 |
17 |
8 |
19488 |
67.6 |
0.6 |
0.587 |
5 |
0 |
0 |
0.024 |
| 20 |
27 |
|
[H2S]A:504 |
1 |
1 |
133 |
f |
A |
x,y,z |
1_555 |
10 |
6 |
19488 |
65.7 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.076 |
28 |
|
[H2S]D:504 |
1 |
1 |
133 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
19380 |
65.2 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.076 |
| Average: |
65.4 |
-5.2 |
0.000 |
0 |
0 |
0 |
0.076 |
| 21 |
29 |
|
[D6N]A:502 |
7 |
1 |
470 |
f |
[HCA]A:501 |
x,y,z |
1_555 |
7 |
1 |
344 |
64.4 |
-3.6 |
0.442 |
0 |
0 |
0 |
0.052 |
30 |
|
[D6N]D:501 |
7 |
1 |
472 |
f |
[HCA]D:502 |
x,y,z |
1_555 |
7 |
1 |
342 |
63.4 |
-1.8 |
0.662 |
0 |
0 |
0 |
0.052 |
| Average: |
63.9 |
-2.7 |
0.552 |
0 |
0 |
0 |
0.052 |
| 22 |
31 |
|
A |
8 |
3 |
19488 |
◊ |
F |
x,y,z-1 |
1_554 |
5 |
2 |
6806 |
60.4 |
-0.2 |
0.526 |
0 |
0 |
0 |
0.000 |
| 23 |
32 |
|
[CO3]D:503 |
3 |
1 |
162 |
f |
[D6N]D:501 |
x,y,z |
1_555 |
7 |
1 |
472 |
46.4 |
-2.6 |
0.756 |
0 |
0 |
0 |
0.038 |
| 24 |
33 |
|
[CO3]A:503 |
3 |
1 |
162 |
f |
[D6N]A:502 |
x,y,z |
1_555 |
6 |
1 |
470 |
46.0 |
-2.6 |
0.748 |
0 |
0 |
0 |
0.038 |
| 25 |
34 |
|
[HCA]D:502 |
5 |
1 |
342 |
◊ |
E |
x,y,z |
1_555 |
6 |
3 |
19955 |
46.0 |
-0.0 |
0.260 |
0 |
0 |
0 |
0.005 |
35 |
|
[HCA]A:501 |
5 |
1 |
344 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
20064 |
45.1 |
-0.7 |
0.232 |
0 |
0 |
0 |
0.005 |
| Average: |
45.5 |
-0.4 |
0.246 |
0 |
0 |
0 |
0.005 |
| 26 |
36 |
|
[MG]C:201 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
9 |
3 |
6940 |
42.5 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.100 |
37 |
|
[MG]F:201 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
9 |
3 |
6806 |
41.3 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.100 |
| Average: |
41.9 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.100 |
| 27 |
38 |
|
[MG]B:501 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
20064 |
39.5 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.111 |
39 |
|
[MG]B:502 |
1 |
1 |
98 |
f |
E |
x,y,z |
1_555 |
10 |
6 |
19955 |
39.2 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.111 |
| Average: |
39.3 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.111 |
| 28 |
40 |
|
[ZN]B:503 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
19380 |
38.3 |
-19.3 |
0.000 |
0 |
0 |
0 |
0.285 |
41 |
|
[ZN]A:505 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
2 |
1 |
19488 |
37.3 |
-18.0 |
0.000 |
0 |
0 |
0 |
0.285 |
| Average: |
37.8 |
-18.6 |
0.000 |
0 |
0 |
0 |
0.285 |
| 29 |
42 |
|
[ZN]A:505 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
19955 |
35.8 |
-16.5 |
0.000 |
0 |
0 |
0 |
0.085 |
43 |
|
[ZN]B:503 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
20064 |
35.2 |
-16.1 |
0.000 |
0 |
0 |
0 |
0.085 |
| Average: |
35.5 |
-16.3 |
0.000 |
0 |
0 |
0 |
0.085 |
| 30 |
44 |
|
[MG]B:501 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
7 |
3 |
19955 |
27.8 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.072 |
45 |
|
[MG]B:502 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
20064 |
27.6 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.072 |
| Average: |
27.7 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.072 |
| 31 |
46 |
|
C |
5 |
1 |
6940 |
◊ |
A |
x,y-1,z |
1_545 |
5 |
2 |
19488 |
22.6 |
-0.3 |
0.470 |
0 |
0 |
0 |
0.000 |
| 32 |
47 |
|
[MG]B:502 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
2 |
2 |
19380 |
19.8 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.008 |
48 |
|
[MG]B:501 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
19488 |
19.8 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.008 |
| Average: |
19.8 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.008 |
| 33 |
49 |
|
C |
2 |
1 |
6940 |
◊ |
D |
x,y,z-1 |
1_554 |
2 |
1 |
19380 |
18.4 |
0.9 |
0.863 |
0 |
0 |
0 |
0.000 |
| 34 |
50 |
|
A |
4 |
3 |
19488 |
◊ |
D |
x,y,z-1 |
1_554 |
2 |
1 |
19380 |
15.7 |
0.2 |
0.720 |
0 |
0 |
0 |
0.000 |
| 35 |
51 |
|
[MG]C:201 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
2 |
2 |
19488 |
11.9 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.014 |
52 |
|
[MG]F:201 |
1 |
1 |
98 |
◊ |
D |
x,y,z |
1_555 |
2 |
2 |
19380 |
11.8 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.014 |
| Average: |
11.8 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.014 |
| 36 |
53 |
|
[H2S]A:504 |
1 |
1 |
133 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
20064 |
4.8 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
54 |
|
[H2S]D:504 |
1 |
1 |
133 |
◊ |
E |
x,y,z |
1_555 |
1 |
1 |
19955 |
4.3 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
4.5 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.001 |
| 37 |
55 |
|
[H2S]D:504 |
1 |
1 |
133 |
f |
[HCA]D:502 |
x,y,z |
1_555 |
1 |
1 |
342 |
3.6 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.001 |
56 |
|
[H2S]A:504 |
1 |
1 |
133 |
f |
[HCA]A:501 |
x,y,z |
1_555 |
1 |
1 |
344 |
2.3 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.001 |
| Average: |
2.9 |
-0.1 |
0.000 |
0 |
0 |
0 |
0.001 |
| 38 |
57 |
|
E |
1 |
1 |
19955 |
◊ |
D |
x,y-1,z |
1_545 |
1 |
1 |
19380 |
1.9 |
0.0 |
0.745 |
0 |
0 |
0 |
0.000 |
|