| ## |
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 |
318 |
79 |
16414 |
◊ |
B |
x,y,z |
1_555 |
331 |
97 |
14941 |
3154.2 |
-34.8 |
0.044 |
54 |
5 |
0 |
0.398 |
2 |
|
F |
320 |
79 |
16261 |
◊ |
E |
x,y,z |
1_555 |
330 |
96 |
14785 |
3126.4 |
-35.7 |
0.057 |
50 |
6 |
0 |
0.398 |
| Average: |
3140.3 |
-35.2 |
0.051 |
52 |
6 |
0 |
0.398 |
| 2 |
3 |
|
C |
257 |
70 |
16414 |
◊ |
A |
x,y,z |
1_555 |
251 |
54 |
29891 |
2397.5 |
-21.0 |
0.210 |
28 |
5 |
0 |
0.160 |
4 |
|
F |
250 |
67 |
16261 |
◊ |
D |
x,y,z |
1_555 |
252 |
56 |
29620 |
2386.9 |
-21.5 |
0.210 |
28 |
9 |
0 |
0.160 |
| Average: |
2392.2 |
-21.3 |
0.210 |
28 |
7 |
0 |
0.160 |
| 3 |
5 |
|
B |
156 |
40 |
14941 |
◊ |
A |
x,y,z |
1_555 |
164 |
46 |
29891 |
1441.0 |
-10.2 |
0.296 |
26 |
4 |
0 |
0.160 |
6 |
|
E |
156 |
42 |
14785 |
◊ |
D |
x,y,z |
1_555 |
171 |
45 |
29620 |
1435.7 |
-12.0 |
0.309 |
20 |
3 |
0 |
0.160 |
| Average: |
1438.3 |
-11.1 |
0.302 |
23 |
4 |
0 |
0.160 |
| 4 |
7 |
|
D |
88 |
24 |
29620 |
◊ |
A |
x,y,z |
1_555 |
89 |
26 |
29891 |
866.9 |
1.0 |
0.798 |
16 |
0 |
0 |
0.000 |
| 5 |
8 |
|
[HEC]F:405 |
43 |
1 |
839 |
cf |
F |
x,y,z |
1_555 |
84 |
34 |
16261 |
626.4 |
-24.6 |
0.228 |
4 |
0 |
0 |
0.179 |
9 |
|
[HEC]C:405 |
43 |
1 |
840 |
cf |
C |
x,y,z |
1_555 |
83 |
34 |
16414 |
614.8 |
-25.0 |
0.190 |
4 |
0 |
0 |
0.179 |
| Average: |
620.6 |
-24.8 |
0.209 |
4 |
0 |
0 |
0.179 |
| 6 |
10 |
|
[HEC]C:404 |
43 |
1 |
853 |
cf |
C |
x,y,z |
1_555 |
89 |
30 |
16414 |
624.0 |
-23.2 |
0.319 |
4 |
0 |
0 |
0.171 |
11 |
|
[HEC]F:404 |
43 |
1 |
845 |
cf |
F |
x,y,z |
1_555 |
82 |
27 |
16261 |
614.5 |
-23.2 |
0.320 |
5 |
0 |
0 |
0.171 |
| Average: |
619.3 |
-23.2 |
0.319 |
5 |
0 |
0 |
0.171 |
| 7 |
12 |
|
[HEC]D:907 |
42 |
1 |
820 |
cf |
D |
x,y,z |
1_555 |
94 |
35 |
29620 |
593.3 |
-21.0 |
0.329 |
5 |
0 |
0 |
0.165 |
13 |
|
[HEC]A:907 |
42 |
1 |
821 |
cf |
A |
x,y,z |
1_555 |
89 |
32 |
29891 |
592.4 |
-20.8 |
0.296 |
5 |
0 |
0 |
0.165 |
| Average: |
592.9 |
-20.9 |
0.312 |
5 |
0 |
0 |
0.165 |
| 8 |
14 |
|
[HEC]A:908 |
43 |
1 |
826 |
cf |
A |
x,y,z |
1_555 |
63 |
26 |
29891 |
577.4 |
-19.3 |
0.293 |
6 |
0 |
0 |
0.158 |
15 |
|
[HEC]D:908 |
43 |
1 |
825 |
cf |
D |
x,y,z |
1_555 |
60 |
26 |
29620 |
575.6 |
-19.7 |
0.299 |
6 |
0 |
0 |
0.158 |
| Average: |
576.5 |
-19.5 |
0.296 |
6 |
0 |
0 |
0.158 |
| 9 |
16 |
|
C |
38 |
12 |
16414 |
◊ |
B |
-x-2/3,-x+y-1/3,-z-1/3 |
18_444 |
28 |
10 |
14941 |
290.9 |
0.7 |
0.785 |
3 |
3 |
0 |
0.000 |
| 10 |
17 |
|
D |
31 |
7 |
29620 |
◊ |
A |
x-y-1/3,-y-2/3,-z+1/3 |
11_445 |
27 |
6 |
29891 |
289.3 |
-2.0 |
0.421 |
2 |
0 |
0 |
0.000 |
| 11 |
18 |
|
E |
31 |
9 |
14785 |
◊ |
A |
x,y,z |
1_555 |
26 |
8 |
29891 |
270.8 |
3.7 |
0.893 |
4 |
6 |
0 |
0.000 |
19 |
|
B |
27 |
9 |
14941 |
◊ |
D |
x,y,z |
1_555 |
26 |
7 |
29620 |
268.5 |
1.8 |
0.797 |
5 |
3 |
0 |
0.000 |
| Average: |
269.6 |
2.8 |
0.845 |
5 |
5 |
0 |
0.000 |
| 12 |
20 |
|
C |
32 |
10 |
16414 |
◊ |
C |
-x-2/3,-x+y-1/3,-z-1/3 |
18_444 |
31 |
10 |
16414 |
258.3 |
0.8 |
0.815 |
0 |
0 |
0 |
0.000 |
| 13 |
21 |
|
F |
28 |
8 |
16261 |
◊ |
D |
-x,-x+y,-z |
6_555 |
24 |
7 |
29620 |
216.4 |
-1.5 |
0.524 |
2 |
3 |
0 |
0.000 |
| 14 |
22 |
|
B |
20 |
5 |
14941 |
◊ |
A |
x-y-1/3,-y-2/3,-z-2/3 |
11_444 |
18 |
5 |
29891 |
177.4 |
-2.5 |
0.242 |
0 |
0 |
0 |
0.000 |
| 15 |
23 |
|
F |
20 |
8 |
16261 |
◊ |
D |
x-y-1/3,-y-2/3,-z+1/3 |
11_445 |
15 |
6 |
29620 |
156.3 |
1.8 |
0.754 |
2 |
0 |
0 |
0.000 |
| 16 |
24 |
|
[BET]D:909 |
7 |
1 |
268 |
f |
D |
x,y,z |
1_555 |
22 |
10 |
29620 |
156.0 |
4.8 |
0.568 |
1 |
0 |
0 |
0.000 |
| 17 |
25 |
|
[BET]A:910 |
7 |
1 |
268 |
f |
A |
x,y,z |
1_555 |
20 |
10 |
29891 |
147.9 |
4.5 |
0.520 |
1 |
0 |
0 |
0.000 |
| 18 |
26 |
|
[BET]A:911 |
6 |
1 |
269 |
◊ |
A |
x,y,z |
1_555 |
16 |
6 |
29891 |
113.3 |
1.9 |
0.293 |
2 |
0 |
0 |
0.000 |
| 19 |
27 |
|
[BET]E:403 |
7 |
1 |
269 |
f |
E |
x,y,z |
1_555 |
12 |
5 |
14785 |
98.4 |
1.4 |
0.180 |
1 |
0 |
0 |
0.000 |
| 20 |
28 |
|
[BET]A:909 |
6 |
1 |
269 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
29891 |
97.0 |
1.1 |
0.221 |
2 |
0 |
0 |
0.000 |
| 21 |
29 |
|
[BET]B:403 |
6 |
1 |
268 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
14941 |
92.2 |
1.2 |
0.200 |
2 |
0 |
0 |
0.000 |
| 22 |
30 |
|
[BET]C:406 |
5 |
1 |
268 |
f |
C |
x,y,z |
1_555 |
12 |
5 |
16414 |
80.4 |
0.7 |
0.208 |
2 |
0 |
0 |
0.001 |
| 23 |
31 |
|
[XE]A:901 |
1 |
1 |
159 |
f |
A |
x,y,z |
1_555 |
12 |
7 |
29891 |
78.8 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.014 |
32 |
|
[XE]D:901 |
1 |
1 |
159 |
f |
D |
x,y,z |
1_555 |
11 |
7 |
29620 |
77.6 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.014 |
| Average: |
78.2 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.014 |
| 24 |
33 |
|
D |
6 |
2 |
29620 |
◊ |
D |
-x,-x+y,-z |
6_555 |
6 |
2 |
29620 |
71.3 |
0.8 |
0.834 |
0 |
4 |
0 |
0.000 |
| 25 |
34 |
|
[XE]A:902 |
1 |
1 |
159 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
14941 |
69.9 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.010 |
35 |
|
[XE]D:902 |
1 |
1 |
159 |
f |
E |
x,y,z |
1_555 |
13 |
6 |
14785 |
68.7 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.010 |
| Average: |
69.3 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.010 |
| 26 |
36 |
|
[CL]D:903 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
5 |
4 |
29620 |
58.7 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.078 |
| 27 |
37 |
|
[XE]A:902 |
1 |
1 |
159 |
◊ |
A |
x,y,z |
1_555 |
11 |
5 |
29891 |
54.6 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.004 |
38 |
|
[XE]D:902 |
1 |
1 |
159 |
◊ |
D |
x,y,z |
1_555 |
11 |
5 |
29620 |
52.4 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.004 |
| Average: |
53.5 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.004 |
| 28 |
39 |
|
[BET]E:403 |
2 |
1 |
269 |
◊ |
F |
x,y,z |
1_555 |
11 |
2 |
16261 |
51.5 |
1.4 |
0.538 |
0 |
0 |
0 |
0.000 |
| 29 |
40 |
|
[CA]F:402 |
1 |
1 |
85 |
f |
F |
x,y,z |
1_555 |
10 |
7 |
16261 |
50.8 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.077 |
41 |
|
[CA]C:402 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
10 |
7 |
16414 |
46.8 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.077 |
| Average: |
48.8 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.077 |
| 30 |
42 |
|
[HEC]A:907 |
20 |
1 |
821 |
f |
[XE]A:901 |
x,y,z |
1_555 |
1 |
1 |
159 |
48.7 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.009 |
43 |
|
[HEC]D:907 |
17 |
1 |
820 |
f |
[XE]D:901 |
x,y,z |
1_555 |
1 |
1 |
159 |
48.6 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.009 |
| Average: |
48.7 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.009 |
| 31 |
44 |
|
[HEC]C:404 |
3 |
1 |
853 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
14941 |
44.7 |
-1.4 |
0.321 |
0 |
0 |
0 |
0.010 |
45 |
|
[HEC]F:404 |
3 |
1 |
845 |
◊ |
E |
x,y,z |
1_555 |
5 |
3 |
14785 |
40.2 |
-1.3 |
0.361 |
0 |
0 |
0 |
0.010 |
| Average: |
42.5 |
-1.4 |
0.341 |
0 |
0 |
0 |
0.010 |
| 32 |
46 |
|
[CA]C:401 |
1 |
1 |
85 |
f |
C |
x,y,z |
1_555 |
7 |
5 |
16414 |
44.7 |
-12.1 |
0.000 |
0 |
0 |
0 |
0.083 |
47 |
|
[CA]F:401 |
1 |
1 |
85 |
f |
F |
x,y,z |
1_555 |
4 |
4 |
16261 |
41.8 |
-12.2 |
0.000 |
0 |
0 |
0 |
0.083 |
| Average: |
43.3 |
-12.2 |
0.000 |
0 |
0 |
0 |
0.083 |
| 33 |
48 |
|
[BET]B:403 |
3 |
1 |
268 |
◊ |
C |
x,y,z |
1_555 |
6 |
2 |
16414 |
44.5 |
1.1 |
0.391 |
0 |
0 |
0 |
0.000 |
| 34 |
49 |
|
[CA]B:402 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
7 |
5 |
14941 |
44.3 |
-10.6 |
0.000 |
0 |
0 |
0 |
0.099 |
50 |
|
[CA]E:402 |
1 |
1 |
85 |
f |
E |
x,y,z |
1_555 |
8 |
3 |
14785 |
43.0 |
-10.3 |
0.000 |
0 |
0 |
0 |
0.099 |
| Average: |
43.7 |
-10.5 |
0.000 |
0 |
0 |
0 |
0.099 |
| 35 |
51 |
|
[CA]A:904 |
1 |
1 |
85 |
f |
A |
x,y,z |
1_555 |
7 |
5 |
29891 |
44.3 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.088 |
52 |
|
[CA]D:904 |
1 |
1 |
85 |
f |
D |
x,y,z |
1_555 |
5 |
4 |
29620 |
44.2 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.088 |
| Average: |
44.2 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.088 |
| 36 |
53 |
|
[ZN]A:906 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
29891 |
40.9 |
-23.7 |
0.000 |
0 |
0 |
0 |
0.170 |
54 |
|
[ZN]D:906 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
8 |
4 |
29620 |
40.0 |
-23.7 |
0.000 |
0 |
0 |
0 |
0.170 |
| Average: |
40.5 |
-23.7 |
0.000 |
0 |
0 |
0 |
0.170 |
| 37 |
55 |
|
[MG]B:401 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
14941 |
37.6 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.028 |
56 |
|
[MG]E:401 |
1 |
1 |
98 |
◊ |
E |
x,y,z |
1_555 |
7 |
3 |
14785 |
36.4 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.028 |
| Average: |
37.0 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.028 |
| 38 |
57 |
|
[MG]B:401 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
29891 |
34.6 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.030 |
58 |
|
[MG]E:401 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
9 |
4 |
29620 |
34.5 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.030 |
| Average: |
34.5 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.030 |
| 39 |
59 |
|
[HEC]D:907 |
8 |
1 |
820 |
f |
[ZN]D:906 |
x,y,z |
1_555 |
1 |
1 |
98 |
33.0 |
-16.3 |
0.000 |
0 |
0 |
0 |
0.116 |
60 |
|
[HEC]A:907 |
7 |
1 |
821 |
f |
[ZN]A:906 |
x,y,z |
1_555 |
1 |
1 |
98 |
32.5 |
-16.3 |
0.000 |
0 |
0 |
0 |
0.116 |
| Average: |
32.8 |
-16.3 |
0.000 |
0 |
0 |
0 |
0.116 |
| 40 |
61 |
|
A |
3 |
2 |
29891 |
◊ |
A |
y,x,-z |
4_555 |
3 |
2 |
29891 |
32.4 |
0.7 |
0.869 |
0 |
0 |
0 |
0.000 |
| 41 |
62 |
|
[BET]A:911 |
4 |
1 |
269 |
f |
D |
x-y-1/3,-y-2/3,-z+1/3 |
11_445 |
3 |
1 |
29620 |
26.4 |
-0.1 |
0.131 |
0 |
0 |
0 |
0.000 |
| 42 |
63 |
|
[BET]C:406 |
4 |
1 |
268 |
f |
[HEC]C:405 |
x,y,z |
1_555 |
2 |
1 |
840 |
25.4 |
-0.4 |
0.197 |
0 |
0 |
0 |
0.003 |
| 43 |
64 |
|
[MG]E:401 |
1 |
1 |
98 |
◊ |
F |
x,y,z |
1_555 |
3 |
1 |
16261 |
15.8 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.008 |
65 |
|
[MG]B:401 |
1 |
1 |
98 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
16414 |
14.5 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.008 |
| Average: |
15.1 |
-1.8 |
0.000 |
0 |
0 |
0 |
0.008 |
| 44 |
66 |
|
F |
2 |
1 |
16261 |
◊ |
F |
-x,-x+y,-z |
6_555 |
2 |
1 |
16261 |
15.6 |
-0.5 |
0.274 |
0 |
0 |
0 |
0.000 |
| 45 |
67 |
|
[CA]E:402 |
1 |
1 |
85 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
16261 |
10.8 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.013 |
68 |
|
[CA]B:402 |
1 |
1 |
85 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
16414 |
7.5 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.013 |
| Average: |
9.2 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.013 |
| 46 |
69 |
|
[HEC]A:907 |
5 |
1 |
821 |
f |
[CL]A:903 |
x,y,z |
1_555 |
1 |
1 |
125 |
8.7 |
-1.0 |
0.000 |
0 |
0 |
0 |
0.007 |
70 |
|
[HEC]D:907 |
5 |
1 |
820 |
f |
[CL]D:903 |
x,y,z |
1_555 |
1 |
1 |
125 |
8.3 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.007 |
| Average: |
8.5 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.007 |
| 47 |
71 |
|
[HEC]F:404 |
3 |
1 |
845 |
f |
[CA]F:402 |
x,y,z |
1_555 |
1 |
1 |
85 |
5.5 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.012 |
72 |
|
[HEC]C:405 |
2 |
1 |
840 |
f |
[CA]C:401 |
x,y,z |
1_555 |
1 |
1 |
85 |
3.8 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.012 |
73 |
|
[HEC]F:405 |
3 |
1 |
839 |
f |
[CA]F:401 |
x,y,z |
1_555 |
1 |
1 |
85 |
3.2 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.012 |
74 |
|
[HEC]C:404 |
1 |
1 |
853 |
f |
[CA]C:402 |
x,y,z |
1_555 |
1 |
1 |
85 |
1.0 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.012 |
| Average: |
3.4 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.012 |
|