| ## |
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 |
607 |
146 |
30628 |
◊ |
A |
x,y,z |
1_555 |
609 |
148 |
31338 |
5541.4 |
-27.7 |
0.509 |
86 |
33 |
0 |
0.796 |
2 |
|
C |
602 |
145 |
30777 |
◊ |
B |
x,y,z |
1_555 |
602 |
143 |
30740 |
5392.1 |
-27.8 |
0.519 |
76 |
36 |
0 |
0.796 |
| Average: |
5466.8 |
-27.8 |
0.514 |
81 |
35 |
0 |
0.796 |
| 2 |
3 |
|
C |
507 |
119 |
30777 |
◊ |
A |
x,y,z |
1_555 |
507 |
119 |
31338 |
4750.7 |
-47.8 |
0.030 |
56 |
17 |
0 |
0.744 |
4 |
|
D |
509 |
118 |
30628 |
◊ |
B |
x,y,z |
1_555 |
507 |
119 |
30740 |
4736.3 |
-48.1 |
0.045 |
63 |
15 |
0 |
0.744 |
| Average: |
4743.5 |
-48.0 |
0.037 |
60 |
16 |
0 |
0.744 |
| 3 |
5 |
|
B |
216 |
63 |
30740 |
◊ |
A |
x,y,z |
1_555 |
224 |
64 |
31338 |
2053.4 |
-22.1 |
0.073 |
27 |
0 |
0 |
0.627 |
6 |
|
D |
226 |
65 |
30628 |
◊ |
C |
x,y,z |
1_555 |
227 |
64 |
30777 |
2034.9 |
-22.3 |
0.075 |
27 |
0 |
0 |
0.627 |
| Average: |
2044.2 |
-22.2 |
0.074 |
27 |
0 |
0 |
0.627 |
| 4 |
7 |
|
C |
63 |
19 |
30777 |
◊ |
B |
-x-1/2,-y,z-1/2 |
2_454 |
80 |
24 |
30740 |
663.4 |
0.4 |
0.807 |
4 |
1 |
0 |
0.000 |
| 5 |
8 |
|
[HEM]C:801 |
43 |
1 |
818 |
f |
C |
x,y,z |
1_555 |
93 |
27 |
30777 |
580.4 |
-15.4 |
0.693 |
5 |
0 |
0 |
0.694 |
9 |
|
[HEM]B:801 |
43 |
1 |
818 |
f |
B |
x,y,z |
1_555 |
93 |
29 |
30740 |
577.8 |
-16.7 |
0.665 |
5 |
0 |
0 |
0.694 |
10 |
|
[HEM]D:801 |
43 |
1 |
819 |
f |
D |
x,y,z |
1_555 |
94 |
29 |
30628 |
577.7 |
-16.9 |
0.681 |
5 |
0 |
0 |
0.694 |
11 |
|
[HEM]A:801 |
43 |
1 |
819 |
f |
A |
x,y,z |
1_555 |
91 |
28 |
31338 |
577.5 |
-16.5 |
0.676 |
5 |
0 |
0 |
0.694 |
| Average: |
578.4 |
-16.4 |
0.679 |
5 |
0 |
0 |
0.694 |
| 6 |
12 |
|
C |
22 |
6 |
30777 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
25 |
8 |
30628 |
207.9 |
-1.3 |
0.512 |
2 |
0 |
0 |
0.000 |
| 7 |
13 |
|
[P6G]C:811 |
18 |
1 |
545 |
f |
C |
x,y,z |
1_555 |
23 |
11 |
30777 |
201.3 |
1.0 |
0.312 |
1 |
0 |
0 |
0.000 |
| 8 |
14 |
|
[PGE]A:804 |
10 |
1 |
330 |
◊ |
A |
x,y,z |
1_555 |
24 |
13 |
31338 |
197.3 |
6.1 |
0.450 |
2 |
0 |
0 |
0.000 |
| 9 |
15 |
|
B |
22 |
10 |
30740 |
◊ |
A |
x-1,y,z |
1_455 |
20 |
6 |
31338 |
196.6 |
0.4 |
0.737 |
2 |
3 |
0 |
0.000 |
| 10 |
16 |
|
[P6G]C:811 |
14 |
1 |
545 |
◊ |
B |
x,y,z |
1_555 |
26 |
11 |
30740 |
195.2 |
4.7 |
0.741 |
2 |
0 |
0 |
0.000 |
| 11 |
17 |
|
[PG4]C:804 |
13 |
1 |
396 |
◊ |
C |
x,y,z |
1_555 |
19 |
9 |
30777 |
181.1 |
3.7 |
0.284 |
0 |
0 |
0 |
0.000 |
| 12 |
18 |
|
A |
21 |
7 |
31338 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
25 |
9 |
30628 |
157.7 |
-1.5 |
0.452 |
1 |
0 |
0 |
0.000 |
| 13 |
19 |
|
[PGE]B:804 |
9 |
1 |
328 |
◊ |
B |
x,y,z |
1_555 |
18 |
10 |
30740 |
152.1 |
4.4 |
0.318 |
1 |
0 |
0 |
0.000 |
| 14 |
20 |
|
[PGE]C:805 |
9 |
1 |
329 |
◊ |
C |
x,y,z |
1_555 |
23 |
9 |
30777 |
143.0 |
4.3 |
0.337 |
1 |
0 |
0 |
0.000 |
| 15 |
21 |
|
[PGE]D:804 |
10 |
1 |
336 |
f |
A |
x,y,z |
1_555 |
20 |
9 |
31338 |
142.3 |
2.9 |
0.164 |
1 |
0 |
0 |
0.000 |
| 16 |
22 |
|
[PEG]B:805 |
7 |
1 |
256 |
◊ |
B |
x,y,z |
1_555 |
19 |
7 |
30740 |
130.8 |
4.6 |
0.465 |
2 |
0 |
0 |
0.000 |
| 17 |
23 |
|
[PEG]C:807 |
6 |
1 |
260 |
◊ |
C |
x,y,z |
1_555 |
16 |
7 |
30777 |
126.2 |
4.1 |
0.508 |
1 |
0 |
0 |
0.000 |
| 18 |
24 |
|
[PEG]A:806 |
7 |
1 |
259 |
◊ |
A |
x,y,z |
1_555 |
15 |
3 |
31338 |
122.7 |
3.0 |
0.362 |
0 |
0 |
0 |
0.000 |
| 19 |
25 |
|
[ACT]C:802 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
19 |
10 |
30777 |
119.7 |
-1.4 |
0.511 |
0 |
0 |
0 |
0.021 |
| 20 |
26 |
|
[ACT]B:802 |
4 |
1 |
183 |
f |
B |
x,y,z |
1_555 |
18 |
10 |
30740 |
117.5 |
-1.3 |
0.524 |
0 |
0 |
0 |
0.055 |
27 |
|
[ACT]A:802 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
20 |
10 |
31338 |
116.7 |
-1.3 |
0.534 |
1 |
0 |
0 |
0.055 |
| Average: |
117.1 |
-1.3 |
0.529 |
1 |
0 |
0 |
0.055 |
| 21 |
28 |
|
[EDO]B:807 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
20 |
9 |
30740 |
114.8 |
2.6 |
0.410 |
2 |
0 |
0 |
0.000 |
| 22 |
29 |
|
[ACT]D:802 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
16 |
9 |
30628 |
114.1 |
-1.2 |
0.535 |
0 |
0 |
0 |
0.019 |
| 23 |
30 |
|
[EDO]A:807 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
19 |
8 |
31338 |
112.0 |
2.6 |
0.394 |
1 |
0 |
0 |
0.000 |
| 24 |
31 |
|
[PGE]D:804 |
9 |
1 |
336 |
◊ |
D |
x,y,z |
1_555 |
16 |
5 |
30628 |
111.6 |
4.2 |
0.211 |
1 |
0 |
0 |
0.000 |
| 25 |
32 |
|
[EDO]C:808 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
18 |
6 |
30777 |
111.1 |
3.6 |
0.549 |
2 |
0 |
0 |
0.000 |
| 26 |
33 |
|
[ACT]A:803 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
20 |
10 |
31338 |
109.8 |
-0.8 |
0.604 |
2 |
0 |
0 |
0.032 |
| 27 |
34 |
|
[ACT]B:803 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
17 |
10 |
30740 |
109.3 |
-0.9 |
0.606 |
3 |
0 |
0 |
0.040 |
| 28 |
35 |
|
[ACT]D:803 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
18 |
10 |
30628 |
108.3 |
-0.8 |
0.609 |
1 |
0 |
0 |
0.046 |
36 |
|
[ACT]C:803 |
4 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
18 |
9 |
30777 |
107.3 |
-0.8 |
0.607 |
2 |
0 |
0 |
0.046 |
| Average: |
107.8 |
-0.8 |
0.608 |
2 |
0 |
0 |
0.046 |
| 29 |
37 |
|
B |
11 |
5 |
30740 |
◊ |
A |
x-1/2,-y-1/2,-z+1 |
4_446 |
14 |
6 |
31338 |
106.3 |
0.5 |
0.687 |
1 |
1 |
0 |
0.000 |
| 30 |
38 |
|
[EOH]D:808 |
3 |
1 |
172 |
◊ |
D |
x,y,z |
1_555 |
15 |
7 |
30628 |
103.0 |
2.9 |
0.244 |
1 |
0 |
0 |
0.000 |
| 31 |
39 |
|
[EDO]B:806 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
11 |
3 |
30740 |
94.8 |
3.3 |
0.558 |
1 |
0 |
0 |
0.000 |
| 32 |
40 |
|
[EOH]D:810 |
3 |
1 |
172 |
◊ |
D |
x,y,z |
1_555 |
18 |
7 |
30628 |
94.3 |
3.3 |
0.176 |
1 |
0 |
0 |
0.000 |
| 33 |
41 |
|
[EDO]D:805 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
11 |
3 |
30628 |
93.0 |
2.6 |
0.359 |
0 |
0 |
0 |
0.000 |
| 34 |
42 |
|
[PEG]C:806 |
6 |
1 |
254 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
30777 |
91.4 |
2.2 |
0.318 |
0 |
0 |
0 |
0.000 |
| 35 |
43 |
|
[EDO]D:806 |
4 |
1 |
183 |
f |
D |
x,y,z |
1_555 |
14 |
4 |
30628 |
91.4 |
2.3 |
0.427 |
2 |
0 |
0 |
0.000 |
| 36 |
44 |
|
[EOH]B:808 |
3 |
1 |
172 |
f |
B |
x,y,z |
1_555 |
15 |
7 |
30740 |
90.6 |
3.3 |
0.301 |
0 |
0 |
0 |
0.000 |
| 37 |
45 |
|
[EOH]A:808 |
3 |
1 |
172 |
f |
A |
x,y,z |
1_555 |
17 |
7 |
31338 |
87.6 |
2.7 |
0.157 |
0 |
0 |
0 |
0.000 |
| 38 |
46 |
|
[EOH]D:809 |
3 |
1 |
172 |
◊ |
D |
x,y,z |
1_555 |
17 |
7 |
30628 |
82.7 |
1.8 |
0.259 |
1 |
0 |
0 |
0.000 |
| 39 |
47 |
|
[PGE]C:805 |
5 |
1 |
329 |
f |
B |
-x-1/2,-y,z-1/2 |
2_454 |
11 |
3 |
30740 |
78.6 |
2.3 |
0.367 |
1 |
0 |
0 |
0.000 |
| 40 |
48 |
|
[PEG]A:805 |
5 |
1 |
251 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
31338 |
77.7 |
2.5 |
0.430 |
0 |
0 |
0 |
0.000 |
| 41 |
49 |
|
[HEM]C:801 |
8 |
1 |
818 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
30740 |
72.9 |
-2.1 |
0.474 |
0 |
0 |
0 |
0.047 |
50 |
|
[HEM]B:801 |
8 |
1 |
818 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
30777 |
72.3 |
-2.0 |
0.469 |
0 |
0 |
0 |
0.047 |
51 |
|
[HEM]A:801 |
7 |
1 |
819 |
◊ |
D |
x,y,z |
1_555 |
11 |
4 |
30628 |
71.6 |
-2.0 |
0.482 |
0 |
0 |
0 |
0.047 |
52 |
|
[HEM]D:801 |
8 |
1 |
819 |
◊ |
A |
x,y,z |
1_555 |
11 |
4 |
31338 |
71.1 |
-2.0 |
0.479 |
0 |
0 |
0 |
0.047 |
| Average: |
72.0 |
-2.0 |
0.476 |
0 |
0 |
0 |
0.047 |
| 42 |
53 |
|
[EOH]B:809 |
3 |
1 |
172 |
f |
B |
x,y,z |
1_555 |
11 |
3 |
30740 |
68.9 |
1.7 |
0.112 |
0 |
0 |
0 |
0.000 |
| 43 |
54 |
|
D |
8 |
2 |
30628 |
◊ |
A |
-x+1/2,-y,z-1/2 |
2_554 |
5 |
2 |
31338 |
67.2 |
-0.4 |
0.484 |
1 |
0 |
0 |
0.000 |
| 44 |
55 |
|
[EDO]C:810 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
9 |
4 |
30777 |
66.7 |
2.1 |
0.274 |
0 |
0 |
0 |
0.000 |
| 45 |
56 |
|
[PG4]C:804 |
5 |
1 |
396 |
f |
B |
-x-1/2,-y,z-1/2 |
2_454 |
12 |
3 |
30740 |
63.5 |
0.4 |
0.318 |
0 |
0 |
0 |
0.000 |
| 46 |
57 |
|
[EOH]D:807 |
3 |
1 |
172 |
f |
D |
x,y,z |
1_555 |
14 |
3 |
30628 |
61.9 |
2.2 |
0.000 |
2 |
0 |
0 |
0.000 |
| 47 |
58 |
|
[EDO]C:809 |
3 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
6 |
4 |
30777 |
60.1 |
2.2 |
0.328 |
1 |
0 |
0 |
0.000 |
| 48 |
59 |
|
C |
6 |
2 |
30777 |
◊ |
A |
x-1,y,z |
1_455 |
10 |
4 |
31338 |
58.6 |
0.2 |
0.626 |
1 |
1 |
0 |
0.000 |
| 49 |
60 |
|
[EOH]D:807 |
3 |
1 |
172 |
◊ |
B |
x,y,z |
1_555 |
8 |
4 |
30740 |
56.0 |
1.4 |
0.000 |
0 |
0 |
0 |
0.000 |
| 50 |
61 |
|
[PEG]C:806 |
6 |
1 |
254 |
f |
B |
-x-1/2,-y,z-1/2 |
2_454 |
6 |
3 |
30740 |
55.8 |
0.8 |
0.176 |
1 |
0 |
0 |
0.000 |
| 51 |
62 |
|
[P6G]C:811 |
4 |
1 |
545 |
f |
[PEG]B:805 |
x,y,z |
1_555 |
3 |
1 |
256 |
44.8 |
-0.5 |
0.123 |
1 |
0 |
0 |
0.015 |
| 52 |
63 |
|
D |
4 |
1 |
30628 |
f |
[PEG]A:805 |
-x+1/2,-y,z-1/2 |
2_554 |
6 |
1 |
251 |
40.4 |
1.4 |
0.222 |
0 |
0 |
0 |
0.000 |
| 53 |
64 |
|
A |
4 |
1 |
31338 |
f |
[EOH]D:809 |
-x,y-1/2,-z+1/2 |
3_545 |
3 |
1 |
172 |
36.0 |
1.4 |
0.938 |
0 |
0 |
0 |
0.000 |
| 54 |
65 |
|
[EDO]C:809 |
3 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
3 |
2 |
30628 |
33.4 |
0.2 |
0.378 |
0 |
0 |
0 |
0.000 |
| 55 |
66 |
|
[PEG]A:806 |
3 |
1 |
259 |
f |
D |
-x,y-1/2,-z+1/2 |
3_545 |
6 |
2 |
30628 |
29.9 |
0.5 |
0.290 |
0 |
0 |
0 |
0.000 |
| 56 |
67 |
|
[PEG]A:806 |
3 |
1 |
259 |
◊ |
[EOH]D:809 |
-x,y-1/2,-z+1/2 |
3_545 |
2 |
1 |
172 |
28.7 |
0.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 57 |
68 |
|
[EDO]C:808 |
2 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
2 |
1 |
31338 |
28.0 |
0.1 |
0.366 |
0 |
0 |
0 |
0.000 |
| 58 |
69 |
|
[EOH]D:809 |
3 |
1 |
172 |
f |
[EOH]D:808 |
x,y,z |
1_555 |
1 |
1 |
172 |
27.4 |
1.8 |
0.577 |
0 |
0 |
0 |
0.000 |
| 59 |
70 |
|
[PEG]B:805 |
2 |
1 |
256 |
f |
C |
x,y,z |
1_555 |
2 |
1 |
30777 |
23.1 |
0.0 |
0.183 |
0 |
0 |
0 |
0.000 |
| 60 |
71 |
|
[PGE]B:804 |
3 |
1 |
328 |
f |
C |
x,y,z |
1_555 |
2 |
2 |
30777 |
19.8 |
-0.0 |
0.127 |
0 |
0 |
0 |
0.000 |
| 61 |
72 |
|
[EDO]B:806 |
2 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
31338 |
19.0 |
0.5 |
0.946 |
0 |
0 |
0 |
0.000 |
| 62 |
73 |
|
[PEG]A:806 |
1 |
1 |
259 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
30740 |
16.1 |
0.7 |
0.614 |
0 |
0 |
0 |
0.000 |
| 63 |
74 |
|
[EOH]D:810 |
1 |
1 |
172 |
f |
[PGE]D:804 |
x,y,z |
1_555 |
3 |
1 |
336 |
15.6 |
1.0 |
0.202 |
0 |
0 |
0 |
0.000 |
| 64 |
75 |
|
[EDO]C:809 |
2 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
3 |
1 |
30740 |
15.0 |
0.4 |
0.787 |
0 |
0 |
0 |
0.000 |
| 65 |
76 |
|
[PGE]A:804 |
2 |
1 |
330 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
30628 |
13.9 |
0.8 |
0.450 |
0 |
0 |
0 |
0.000 |
| 66 |
77 |
|
[EDO]D:805 |
3 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
1 |
1 |
30777 |
13.3 |
0.4 |
0.933 |
0 |
0 |
0 |
0.000 |
| 67 |
78 |
|
[PEG]C:807 |
2 |
1 |
260 |
f |
B |
x,y,z |
1_555 |
1 |
1 |
30740 |
9.5 |
-0.0 |
0.160 |
0 |
0 |
0 |
0.000 |
| 68 |
79 |
|
B |
1 |
1 |
30740 |
◊ |
D |
-x,y-1/2,-z+1/2 |
3_545 |
2 |
1 |
30628 |
3.3 |
0.0 |
0.639 |
0 |
0 |
0 |
0.000 |
| 69 |
80 |
|
[EOH]D:810 |
1 |
1 |
172 |
f |
A |
x,y,z |
1_555 |
1 |
1 |
31338 |
0.9 |
0.0 |
0.720 |
0 |
0 |
0 |
0.000 |
|