## |
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 |
|
F |
91 |
24 |
17706 |
◊ |
C |
x,y,z |
1_555 |
86 |
23 |
17626 |
822.5 |
-9.0 |
0.340 |
16 |
0 |
0 |
0.130 |
2 |
|
E |
88 |
23 |
17729 |
◊ |
B |
x,y,z |
1_555 |
90 |
23 |
17709 |
812.8 |
-9.4 |
0.315 |
16 |
0 |
0 |
0.130 |
3 |
|
D |
87 |
22 |
17829 |
◊ |
D |
-x-1,y,-z |
2_455 |
87 |
22 |
17829 |
811.5 |
-9.1 |
0.308 |
16 |
0 |
0 |
0.130 |
4 |
|
A |
86 |
22 |
17598 |
◊ |
A |
-x,y,-z-1 |
2_554 |
86 |
22 |
17598 |
806.9 |
-9.3 |
0.317 |
16 |
0 |
0 |
0.130 |
Average: |
813.4 |
-9.2 |
0.320 |
16 |
0 |
0 |
0.130 |
2 |
5 |
|
B |
58 |
19 |
17709 |
◊ |
A |
x-1/2,y+1/2,z |
3_455 |
68 |
22 |
17598 |
598.0 |
-5.5 |
0.434 |
7 |
4 |
0 |
0.000 |
6 |
|
D |
64 |
22 |
17829 |
◊ |
C |
-x-1,y,-z |
2_455 |
54 |
19 |
17626 |
564.1 |
-6.1 |
0.301 |
6 |
4 |
0 |
0.000 |
7 |
|
E |
51 |
19 |
17729 |
◊ |
F |
x-1/2,y-1/2,z |
3_445 |
65 |
23 |
17706 |
557.8 |
-5.9 |
0.284 |
5 |
4 |
0 |
0.000 |
8 |
|
D |
50 |
18 |
17829 |
◊ |
C |
-x-1/2,y-1/2,-z |
4_445 |
60 |
22 |
17626 |
553.1 |
-7.0 |
0.225 |
4 |
4 |
0 |
0.000 |
9 |
|
B |
64 |
23 |
17709 |
◊ |
A |
x,y,z |
1_555 |
52 |
19 |
17598 |
545.2 |
-6.2 |
0.276 |
6 |
4 |
0 |
0.000 |
10 |
|
F |
53 |
19 |
17706 |
◊ |
E |
x-1/2,y+1/2,z |
3_455 |
63 |
21 |
17729 |
538.2 |
-4.6 |
0.437 |
5 |
4 |
0 |
0.000 |
Average: |
559.4 |
-5.9 |
0.326 |
6 |
4 |
0 |
0.000 |
3 |
11 |
|
[HEM]B:1402 |
43 |
1 |
843 |
f |
B |
x,y,z |
1_555 |
88 |
35 |
17709 |
590.3 |
-25.2 |
0.253 |
3 |
0 |
0 |
0.415 |
12 |
|
[HEM]C:1402 |
43 |
1 |
838 |
f |
C |
x,y,z |
1_555 |
88 |
35 |
17626 |
588.6 |
-24.9 |
0.256 |
3 |
0 |
0 |
0.415 |
13 |
|
[HEM]A:1402 |
43 |
1 |
837 |
f |
A |
x,y,z |
1_555 |
88 |
35 |
17598 |
588.1 |
-24.9 |
0.251 |
3 |
0 |
0 |
0.415 |
14 |
|
[HEM]F:1402 |
43 |
1 |
836 |
f |
F |
x,y,z |
1_555 |
88 |
34 |
17706 |
587.6 |
-25.1 |
0.227 |
3 |
0 |
0 |
0.415 |
15 |
|
[HEM]E:1402 |
43 |
1 |
838 |
f |
E |
x,y,z |
1_555 |
86 |
34 |
17729 |
587.6 |
-24.9 |
0.213 |
3 |
0 |
0 |
0.415 |
16 |
|
[HEM]D:1402 |
43 |
1 |
839 |
f |
D |
x,y,z |
1_555 |
83 |
33 |
17829 |
587.4 |
-24.9 |
0.216 |
3 |
0 |
0 |
0.415 |
Average: |
588.2 |
-25.0 |
0.236 |
3 |
0 |
0 |
0.415 |
4 |
17 |
|
[BCD]F:1403 |
74 |
1 |
1099 |
f |
[BCD]A:1403 |
x-1/2,y+1/2,z |
3_455 |
69 |
1 |
1166 |
525.5 |
-16.2 |
0.998 |
4 |
0 |
0 |
0.204 |
5 |
18 |
|
[BCD]C:1403 |
70 |
1 |
1146 |
f |
[BCD]C:1403 |
-x-1,y,-z |
2_455 |
69 |
1 |
1146 |
516.1 |
-17.2 |
0.995 |
0 |
0 |
0 |
0.100 |
6 |
19 |
|
[BCD]E:1403 |
70 |
1 |
1073 |
f |
[BCD]D:1403 |
-x-1,y,-z |
2_455 |
68 |
1 |
1128 |
504.4 |
-17.0 |
0.996 |
3 |
0 |
0 |
0.185 |
7 |
20 |
|
[BCD]B:1403 |
65 |
1 |
1120 |
f |
[BCD]B:1403 |
-x-1,y,-z-1 |
2_454 |
64 |
1 |
1120 |
467.3 |
-21.2 |
0.978 |
6 |
0 |
0 |
0.124 |
8 |
21 |
|
[BCD]B:1403 |
29 |
1 |
1120 |
◊ |
B |
x,y,z |
1_555 |
32 |
12 |
17709 |
290.4 |
-7.3 |
0.371 |
2 |
0 |
0 |
0.085 |
9 |
22 |
|
[BCD]C:1403 |
27 |
1 |
1146 |
◊ |
C |
x,y,z |
1_555 |
33 |
11 |
17626 |
276.2 |
-7.4 |
0.357 |
2 |
0 |
0 |
0.092 |
10 |
23 |
|
F |
28 |
10 |
17706 |
◊ |
[BCD]A:1403 |
x-1/2,y+1/2,z |
3_455 |
31 |
1 |
1166 |
252.1 |
-11.5 |
0.253 |
0 |
0 |
0 |
0.113 |
11 |
24 |
|
[BCD]A:1403 |
23 |
1 |
1166 |
◊ |
A |
x,y,z |
1_555 |
30 |
11 |
17598 |
249.5 |
-6.7 |
0.395 |
2 |
0 |
0 |
0.086 |
12 |
25 |
|
[BCD]E:1403 |
31 |
1 |
1073 |
◊ |
D |
-x-1,y,-z |
2_455 |
30 |
10 |
17829 |
244.4 |
-9.0 |
0.294 |
0 |
0 |
0 |
0.088 |
13 |
26 |
|
[BCD]D:1403 |
22 |
1 |
1128 |
◊ |
D |
x,y,z |
1_555 |
32 |
10 |
17829 |
240.3 |
-7.9 |
0.354 |
2 |
0 |
0 |
0.086 |
14 |
27 |
|
[BCD]F:1403 |
28 |
1 |
1099 |
◊ |
A |
x-1/2,y+1/2,z |
3_455 |
28 |
9 |
17598 |
235.2 |
-7.6 |
0.295 |
0 |
0 |
0 |
0.086 |
15 |
28 |
|
[BCD]D:1403 |
28 |
1 |
1128 |
◊ |
E |
-x-1,y,-z |
2_455 |
26 |
10 |
17729 |
229.2 |
-10.8 |
0.221 |
0 |
0 |
0 |
0.109 |
16 |
29 |
|
[BCD]F:1403 |
20 |
1 |
1099 |
◊ |
F |
x,y,z |
1_555 |
27 |
10 |
17706 |
217.5 |
-5.0 |
0.371 |
1 |
0 |
0 |
0.053 |
17 |
30 |
|
[BCD]C:1403 |
26 |
1 |
1146 |
◊ |
C |
-x-1,y,-z |
2_455 |
27 |
10 |
17626 |
210.9 |
-9.5 |
0.338 |
1 |
0 |
0 |
0.110 |
31 |
|
[BCD]B:1403 |
28 |
1 |
1120 |
◊ |
B |
-x-1,y,-z-1 |
2_454 |
24 |
9 |
17709 |
196.6 |
-8.4 |
0.472 |
1 |
0 |
0 |
0.110 |
Average: |
203.7 |
-9.0 |
0.405 |
1 |
0 |
0 |
0.110 |
18 |
32 |
|
[BCD]E:1403 |
19 |
1 |
1073 |
◊ |
E |
x,y,z |
1_555 |
26 |
10 |
17729 |
205.9 |
-4.2 |
0.555 |
1 |
0 |
0 |
0.047 |
19 |
33 |
|
[EDO]E:1407 |
4 |
1 |
188 |
f |
E |
x,y,z |
1_555 |
17 |
11 |
17729 |
103.5 |
1.2 |
0.223 |
1 |
0 |
0 |
0.000 |
20 |
34 |
|
[EDO]D:1407 |
4 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
18 |
11 |
17829 |
103.0 |
1.2 |
0.243 |
0 |
0 |
0 |
0.000 |
21 |
35 |
|
[EDO]F:1407 |
4 |
1 |
189 |
f |
F |
x,y,z |
1_555 |
17 |
11 |
17706 |
103.0 |
1.2 |
0.229 |
1 |
0 |
0 |
0.000 |
22 |
36 |
|
[EDO]B:1409 |
4 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
16 |
11 |
17709 |
100.9 |
1.2 |
0.235 |
0 |
0 |
0 |
0.000 |
23 |
37 |
|
[EDO]A:1406 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
17 |
11 |
17598 |
100.4 |
1.2 |
0.245 |
0 |
0 |
0 |
0.000 |
24 |
38 |
|
[SO4]B:1408 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
11 |
6 |
17709 |
100.4 |
-17.6 |
0.725 |
2 |
0 |
0 |
0.192 |
25 |
39 |
|
[SO4]C:1406 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
17626 |
100.1 |
-17.1 |
0.722 |
2 |
0 |
0 |
0.198 |
26 |
40 |
|
[EDO]C:1407 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
16 |
10 |
17626 |
99.6 |
1.3 |
0.238 |
0 |
0 |
0 |
0.000 |
27 |
41 |
|
[SO4]F:1406 |
5 |
1 |
186 |
f |
F |
x,y,z |
1_555 |
13 |
6 |
17706 |
99.6 |
-17.1 |
0.719 |
1 |
0 |
0 |
0.172 |
28 |
42 |
|
[SO4]E:1406 |
5 |
1 |
188 |
cf |
E |
x,y,z |
1_555 |
13 |
6 |
17729 |
99.2 |
-17.1 |
0.714 |
1 |
0 |
0 |
0.177 |
29 |
43 |
|
[SO4]D:1406 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
17829 |
97.4 |
-16.8 |
0.723 |
2 |
0 |
0 |
0.239 |
30 |
44 |
|
[SO4]A:1404 |
5 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
12 |
6 |
17598 |
97.2 |
-17.1 |
0.735 |
2 |
0 |
0 |
0.285 |
31 |
45 |
|
F |
10 |
3 |
17706 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
17709 |
93.9 |
-1.9 |
0.245 |
0 |
0 |
0 |
0.000 |
46 |
|
D |
9 |
3 |
17829 |
◊ |
F |
-x-3/2,y-1/2,-z |
4_345 |
9 |
4 |
17706 |
90.4 |
-1.8 |
0.237 |
0 |
0 |
0 |
0.000 |
47 |
|
E |
10 |
3 |
17729 |
◊ |
C |
x,y,z |
1_555 |
9 |
4 |
17626 |
89.1 |
-1.8 |
0.252 |
0 |
0 |
0 |
0.000 |
48 |
|
B |
9 |
3 |
17709 |
◊ |
A |
-x-1,y,-z-1 |
2_454 |
9 |
5 |
17598 |
88.2 |
-1.8 |
0.257 |
0 |
0 |
0 |
0.000 |
49 |
|
C |
9 |
4 |
17626 |
◊ |
D |
x-1/2,y+1/2,z |
3_455 |
9 |
4 |
17829 |
88.2 |
-1.7 |
0.258 |
0 |
0 |
0 |
0.000 |
50 |
|
E |
9 |
4 |
17729 |
◊ |
A |
x-1,y,z |
1_455 |
9 |
3 |
17598 |
87.6 |
-1.7 |
0.258 |
0 |
0 |
0 |
0.000 |
Average: |
89.6 |
-1.8 |
0.251 |
0 |
0 |
0 |
0.000 |
32 |
51 |
|
[SO4]F:1405 |
5 |
1 |
189 |
f |
F |
x,y,z |
1_555 |
10 |
6 |
17706 |
86.1 |
-10.4 |
0.941 |
4 |
0 |
0 |
0.119 |
33 |
52 |
|
[SO4]D:1404 |
4 |
1 |
188 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
17829 |
84.9 |
-11.3 |
0.837 |
2 |
0 |
0 |
0.164 |
34 |
53 |
|
[SO4]E:1404 |
5 |
1 |
186 |
f |
E |
x,y,z |
1_555 |
13 |
5 |
17729 |
84.3 |
-10.8 |
0.907 |
2 |
0 |
0 |
0.131 |
54 |
|
[SO4]C:1404 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
13 |
5 |
17626 |
84.2 |
-11.1 |
0.916 |
2 |
0 |
0 |
0.131 |
Average: |
84.2 |
-11.0 |
0.912 |
2 |
0 |
0 |
0.131 |
35 |
55 |
|
[SO4]A:1405 |
4 |
1 |
187 |
f |
A |
x,y,z |
1_555 |
12 |
5 |
17598 |
84.3 |
-11.4 |
0.835 |
2 |
0 |
0 |
0.195 |
36 |
56 |
|
[SO4]F:1404 |
4 |
1 |
187 |
f |
F |
x,y,z |
1_555 |
12 |
5 |
17706 |
83.5 |
-11.1 |
0.828 |
2 |
0 |
0 |
0.118 |
37 |
57 |
|
[SO4]B:1407 |
4 |
1 |
189 |
f |
B |
x,y,z |
1_555 |
12 |
5 |
17709 |
83.5 |
-10.8 |
0.855 |
2 |
0 |
0 |
0.122 |
38 |
58 |
|
[SO4]E:1405 |
5 |
1 |
189 |
f |
E |
x,y,z |
1_555 |
9 |
6 |
17729 |
80.3 |
-9.2 |
0.974 |
4 |
0 |
0 |
0.111 |
39 |
59 |
|
[SO4]D:1405 |
4 |
1 |
190 |
f |
D |
x,y,z |
1_555 |
11 |
7 |
17829 |
79.5 |
-9.5 |
0.949 |
4 |
0 |
0 |
0.152 |
40 |
60 |
|
[SO4]C:1405 |
5 |
1 |
188 |
f |
C |
x,y,z |
1_555 |
12 |
6 |
17626 |
79.4 |
-8.1 |
0.984 |
3 |
0 |
0 |
0.103 |
41 |
61 |
|
[SO4]B:1406 |
4 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
10 |
6 |
17709 |
78.1 |
-10.2 |
0.817 |
4 |
0 |
0 |
0.125 |
42 |
62 |
|
[EDO]C:1407 |
4 |
1 |
187 |
cf |
[HEM]C:1402 |
x,y,z |
1_555 |
22 |
1 |
838 |
56.2 |
0.3 |
1.000 |
0 |
0 |
0 |
0.000 |
43 |
63 |
|
[EDO]B:1409 |
3 |
1 |
188 |
cf |
[HEM]B:1402 |
x,y,z |
1_555 |
23 |
1 |
843 |
56.1 |
0.4 |
0.354 |
0 |
0 |
0 |
0.000 |
44 |
64 |
|
[EDO]E:1407 |
3 |
1 |
188 |
f |
[HEM]E:1402 |
x,y,z |
1_555 |
20 |
1 |
838 |
55.2 |
0.4 |
0.354 |
0 |
0 |
0 |
0.000 |
45 |
65 |
|
[EDO]F:1407 |
3 |
1 |
189 |
f |
[HEM]F:1402 |
x,y,z |
1_555 |
22 |
1 |
836 |
55.1 |
0.4 |
0.354 |
0 |
0 |
0 |
0.000 |
66 |
|
[EDO]D:1407 |
3 |
1 |
187 |
f |
[HEM]D:1402 |
x,y,z |
1_555 |
20 |
1 |
839 |
54.9 |
0.3 |
0.354 |
0 |
0 |
0 |
0.000 |
Average: |
55.0 |
0.3 |
0.354 |
0 |
0 |
0 |
0.000 |
46 |
67 |
|
[EDO]A:1406 |
3 |
1 |
187 |
cf |
[HEM]A:1402 |
x,y,z |
1_555 |
21 |
1 |
837 |
54.6 |
0.4 |
0.354 |
0 |
0 |
0 |
0.000 |
47 |
68 |
|
F |
4 |
4 |
17706 |
◊ |
A |
x-1/2,y+1/2,z |
3_455 |
4 |
4 |
17598 |
24.1 |
0.0 |
0.667 |
0 |
0 |
0 |
0.000 |
69 |
|
E |
4 |
4 |
17729 |
◊ |
D |
-x-1,y,-z |
2_455 |
5 |
5 |
17829 |
23.8 |
0.1 |
0.667 |
0 |
0 |
0 |
0.000 |
70 |
|
B |
4 |
4 |
17709 |
◊ |
B |
-x-1,y,-z-1 |
2_454 |
4 |
4 |
17709 |
13.9 |
0.1 |
0.690 |
0 |
0 |
0 |
0.000 |
71 |
|
C |
2 |
2 |
17626 |
◊ |
C |
-x-1,y,-z |
2_455 |
2 |
2 |
17626 |
3.8 |
0.1 |
0.705 |
0 |
0 |
0 |
0.000 |
Average: |
16.4 |
0.1 |
0.682 |
0 |
0 |
0 |
0.000 |
|