## |
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 |
162 |
41 |
8333 |
◊ |
C |
x,y,z |
1_555 |
161 |
41 |
8023 |
1774.4 |
-35.5 |
0.035 |
8 |
7 |
1 |
0.736 |
2 |
|
F |
165 |
43 |
7654 |
◊ |
E |
x,y,z |
1_555 |
152 |
41 |
8005 |
1723.6 |
-36.5 |
0.021 |
4 |
4 |
0 |
0.736 |
Average: |
1749.0 |
-36.0 |
0.028 |
6 |
6 |
1 |
0.736 |
2 |
3 |
|
B |
176 |
44 |
7876 |
◊ |
A |
x,y,z |
1_555 |
165 |
42 |
8032 |
1717.1 |
-32.5 |
0.057 |
8 |
5 |
1 |
1.000 |
4 |
|
H |
160 |
41 |
7928 |
◊ |
G |
x,y,z |
1_555 |
153 |
42 |
7950 |
1604.0 |
-35.8 |
0.026 |
4 |
2 |
0 |
1.000 |
Average: |
1660.5 |
-34.1 |
0.041 |
6 |
4 |
1 |
1.000 |
3 |
5 |
|
H |
100 |
28 |
7928 |
◊ |
D |
x,y,z |
1_555 |
109 |
28 |
8333 |
995.9 |
-13.0 |
0.415 |
2 |
4 |
0 |
0.694 |
6 |
|
F |
99 |
24 |
7654 |
◊ |
B |
x,y,z |
1_555 |
93 |
24 |
7876 |
981.2 |
-12.7 |
0.291 |
4 |
2 |
0 |
0.694 |
Average: |
988.6 |
-12.8 |
0.353 |
3 |
3 |
0 |
0.694 |
4 |
7 |
|
E |
55 |
15 |
8005 |
◊ |
A |
x,y,z-1 |
1_554 |
50 |
17 |
8032 |
508.4 |
3.1 |
0.898 |
10 |
8 |
0 |
0.000 |
8 |
|
G |
54 |
15 |
7950 |
◊ |
C |
x,y,z-1 |
1_554 |
55 |
18 |
8023 |
457.4 |
1.6 |
0.837 |
8 |
8 |
0 |
0.000 |
Average: |
482.9 |
2.4 |
0.868 |
9 |
8 |
0 |
0.000 |
5 |
9 |
|
C |
42 |
9 |
8023 |
◊ |
E |
-x,y-1/2,-z |
2_545 |
45 |
10 |
8005 |
409.3 |
-3.5 |
0.596 |
4 |
2 |
0 |
0.000 |
6 |
10 |
|
G |
26 |
10 |
7950 |
◊ |
A |
x-1,y,z |
1_455 |
43 |
12 |
8032 |
363.5 |
-7.1 |
0.201 |
1 |
1 |
0 |
0.000 |
11 |
|
G |
42 |
12 |
7950 |
◊ |
A |
x,y,z |
1_555 |
29 |
9 |
8032 |
344.3 |
-6.1 |
0.299 |
1 |
1 |
0 |
0.000 |
Average: |
353.9 |
-6.6 |
0.250 |
1 |
1 |
0 |
0.000 |
7 |
12 |
|
D |
31 |
7 |
8333 |
◊ |
A |
x,y,z |
1_555 |
39 |
10 |
8032 |
353.3 |
0.6 |
0.803 |
3 |
8 |
0 |
0.000 |
13 |
|
G |
24 |
6 |
7950 |
◊ |
F |
x-1,y,z |
1_455 |
22 |
5 |
7654 |
219.0 |
-0.8 |
0.653 |
1 |
2 |
0 |
0.000 |
Average: |
286.1 |
-0.1 |
0.728 |
2 |
5 |
0 |
0.000 |
8 |
14 |
|
F |
38 |
10 |
7654 |
◊ |
C |
x,y,z-1 |
1_554 |
28 |
11 |
8023 |
349.2 |
-2.2 |
0.515 |
2 |
3 |
0 |
0.048 |
15 |
|
D |
38 |
9 |
8333 |
◊ |
E |
x-1,y,z+1 |
1_456 |
29 |
11 |
8005 |
319.7 |
-4.0 |
0.391 |
0 |
0 |
0 |
0.048 |
Average: |
334.4 |
-3.1 |
0.453 |
1 |
2 |
0 |
0.048 |
9 |
16 |
|
B |
40 |
13 |
7876 |
◊ |
E |
x,y,z |
1_555 |
29 |
8 |
8005 |
342.0 |
-8.0 |
0.137 |
0 |
0 |
0 |
0.106 |
17 |
|
H |
33 |
12 |
7928 |
◊ |
C |
x,y,z |
1_555 |
27 |
7 |
8023 |
315.4 |
-5.5 |
0.243 |
1 |
2 |
0 |
0.106 |
Average: |
328.7 |
-6.8 |
0.190 |
1 |
1 |
0 |
0.106 |
10 |
18 |
|
D |
28 |
9 |
8333 |
◊ |
G |
x,y,z |
1_555 |
30 |
8 |
7950 |
278.6 |
-3.4 |
0.407 |
1 |
1 |
0 |
0.080 |
19 |
|
F |
29 |
10 |
7654 |
◊ |
A |
x,y,z |
1_555 |
33 |
8 |
8032 |
277.1 |
-4.5 |
0.356 |
1 |
2 |
0 |
0.080 |
Average: |
277.8 |
-3.9 |
0.382 |
1 |
2 |
0 |
0.080 |
11 |
20 |
|
F |
26 |
5 |
7654 |
◊ |
D |
x,y,z-1 |
1_554 |
25 |
8 |
8333 |
245.2 |
-3.1 |
0.395 |
3 |
3 |
0 |
0.000 |
21 |
|
D |
22 |
5 |
8333 |
◊ |
F |
x-1,y,z+1 |
1_456 |
16 |
5 |
7654 |
216.3 |
-4.7 |
0.158 |
1 |
3 |
0 |
0.000 |
Average: |
230.7 |
-3.9 |
0.277 |
2 |
3 |
0 |
0.000 |
12 |
22 |
|
H |
23 |
6 |
7928 |
◊ |
A |
x-1,y,z |
1_455 |
24 |
6 |
8032 |
211.0 |
-4.3 |
0.231 |
1 |
0 |
0 |
0.000 |
23 |
|
B |
24 |
6 |
7876 |
◊ |
G |
x,y,z |
1_555 |
25 |
6 |
7950 |
203.8 |
-2.5 |
0.405 |
2 |
0 |
0 |
0.000 |
Average: |
207.4 |
-3.4 |
0.318 |
2 |
0 |
0 |
0.000 |
13 |
24 |
|
E |
23 |
6 |
8005 |
◊ |
D |
x,y,z-1 |
1_554 |
20 |
5 |
8333 |
193.4 |
-0.9 |
0.585 |
3 |
1 |
0 |
0.000 |
25 |
|
C |
6 |
2 |
8023 |
◊ |
F |
x-1,y,z+1 |
1_456 |
7 |
2 |
7654 |
56.9 |
-0.3 |
0.612 |
1 |
0 |
0 |
0.000 |
Average: |
125.1 |
-0.6 |
0.598 |
2 |
1 |
0 |
0.000 |
14 |
26 |
|
[PGE]G:901 |
10 |
1 |
332 |
◊ |
G |
x,y,z |
1_555 |
27 |
6 |
7950 |
163.7 |
4.3 |
0.282 |
1 |
0 |
0 |
0.000 |
15 |
27 |
|
[PGE]A:901 |
10 |
1 |
332 |
◊ |
A |
x,y,z |
1_555 |
21 |
6 |
8032 |
149.0 |
3.3 |
0.223 |
1 |
0 |
0 |
0.000 |
16 |
28 |
|
[PGE]B:901 |
10 |
1 |
335 |
◊ |
B |
x,y,z |
1_555 |
14 |
4 |
7876 |
139.4 |
3.6 |
0.210 |
2 |
0 |
0 |
0.000 |
17 |
29 |
|
D |
14 |
4 |
8333 |
◊ |
A |
x-1,y,z |
1_455 |
11 |
3 |
8032 |
123.3 |
-0.8 |
0.586 |
1 |
0 |
0 |
0.000 |
30 |
|
F |
16 |
4 |
7654 |
◊ |
G |
x,y,z |
1_555 |
9 |
3 |
7950 |
103.2 |
-0.4 |
0.608 |
1 |
0 |
0 |
0.000 |
Average: |
113.2 |
-0.6 |
0.597 |
1 |
0 |
0 |
0.000 |
18 |
31 |
|
[PGE]G:902 |
10 |
1 |
332 |
◊ |
H |
x,y,z |
1_555 |
16 |
4 |
7928 |
123.0 |
2.8 |
0.180 |
2 |
0 |
0 |
0.000 |
19 |
32 |
|
[PGE]H:901 |
10 |
1 |
326 |
◊ |
H |
x,y,z |
1_555 |
12 |
4 |
7928 |
118.8 |
3.8 |
0.242 |
1 |
0 |
0 |
0.000 |
20 |
33 |
|
G |
15 |
5 |
7950 |
◊ |
E |
x-1,y,z+1 |
1_456 |
17 |
4 |
8005 |
117.6 |
0.4 |
0.750 |
0 |
1 |
0 |
0.002 |
34 |
|
A |
11 |
4 |
8032 |
◊ |
C |
x,y,z-1 |
1_554 |
15 |
6 |
8023 |
105.1 |
-0.1 |
0.679 |
0 |
0 |
0 |
0.002 |
Average: |
111.4 |
0.1 |
0.715 |
0 |
1 |
0 |
0.002 |
21 |
35 |
|
C |
9 |
3 |
8023 |
◊ |
B |
-x,y-1/2,-z+1 |
2_546 |
16 |
5 |
7876 |
116.9 |
2.0 |
0.854 |
2 |
1 |
0 |
0.000 |
22 |
36 |
|
[PGE]D:901 |
8 |
1 |
334 |
◊ |
D |
x,y,z |
1_555 |
16 |
4 |
8333 |
115.0 |
2.5 |
0.221 |
1 |
0 |
0 |
0.000 |
23 |
37 |
|
[PGE]A:902 |
9 |
1 |
336 |
f |
H |
x,y,z |
1_555 |
11 |
4 |
7928 |
114.1 |
2.6 |
0.167 |
2 |
0 |
0 |
0.000 |
24 |
38 |
|
C |
13 |
6 |
8023 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
12 |
7 |
7654 |
111.3 |
2.0 |
0.859 |
2 |
1 |
0 |
0.000 |
25 |
39 |
|
H |
9 |
3 |
7928 |
◊ |
A |
x,y,z |
1_555 |
16 |
6 |
8032 |
111.0 |
2.2 |
0.883 |
1 |
2 |
0 |
0.000 |
40 |
|
G |
11 |
4 |
7950 |
◊ |
B |
x-1,y,z |
1_455 |
9 |
3 |
7876 |
74.0 |
1.6 |
0.831 |
1 |
2 |
0 |
0.000 |
Average: |
92.5 |
1.9 |
0.857 |
1 |
2 |
0 |
0.000 |
26 |
41 |
|
H |
12 |
3 |
7928 |
◊ |
E |
-x,y-1/2,-z |
2_545 |
11 |
5 |
8005 |
99.9 |
1.2 |
0.789 |
2 |
1 |
0 |
0.000 |
27 |
42 |
|
H |
9 |
3 |
7928 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
11 |
5 |
7876 |
98.9 |
-0.7 |
0.499 |
0 |
0 |
0 |
0.000 |
28 |
43 |
|
[PGE]A:902 |
7 |
1 |
336 |
◊ |
A |
x,y,z |
1_555 |
12 |
4 |
8032 |
94.1 |
3.2 |
0.318 |
1 |
0 |
0 |
0.000 |
29 |
44 |
|
[PGE]D:901 |
7 |
1 |
334 |
◊ |
C |
x,y,z |
1_555 |
13 |
4 |
8023 |
92.1 |
2.2 |
0.248 |
2 |
0 |
0 |
0.000 |
30 |
45 |
|
D |
11 |
5 |
8333 |
◊ |
E |
-x,y-1/2,-z |
2_545 |
10 |
4 |
8005 |
86.6 |
0.6 |
0.733 |
0 |
0 |
0 |
0.000 |
31 |
46 |
|
[SO4]D:903 |
5 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
13 |
4 |
8333 |
81.6 |
-11.2 |
0.779 |
5 |
0 |
0 |
0.643 |
32 |
47 |
|
H |
12 |
3 |
7928 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
8 |
2 |
7654 |
79.8 |
-0.1 |
0.653 |
0 |
0 |
0 |
0.000 |
33 |
48 |
|
F |
9 |
3 |
7654 |
f |
[SO4]D:902 |
x,y,z-1 |
1_554 |
5 |
1 |
185 |
78.2 |
-11.5 |
0.767 |
3 |
0 |
0 |
0.465 |
34 |
49 |
|
D |
4 |
1 |
8333 |
◊ |
B |
x-1,y,z+1 |
1_456 |
9 |
4 |
7876 |
77.8 |
2.1 |
0.862 |
3 |
0 |
0 |
0.000 |
50 |
|
F |
4 |
1 |
7654 |
◊ |
H |
x,y,z-1 |
1_554 |
11 |
4 |
7928 |
53.8 |
1.1 |
0.804 |
2 |
0 |
0 |
0.000 |
Average: |
65.8 |
1.6 |
0.833 |
3 |
0 |
0 |
0.000 |
35 |
51 |
|
[PGE]G:902 |
5 |
1 |
332 |
f |
G |
x,y,z |
1_555 |
10 |
3 |
7950 |
76.8 |
1.5 |
0.247 |
3 |
0 |
0 |
0.000 |
36 |
52 |
|
H |
10 |
3 |
7928 |
◊ |
B |
x,y,z |
1_555 |
8 |
3 |
7876 |
76.7 |
0.2 |
0.710 |
2 |
0 |
0 |
0.000 |
53 |
|
H |
7 |
3 |
7928 |
◊ |
B |
x-1,y,z |
1_455 |
8 |
3 |
7876 |
75.6 |
0.4 |
0.723 |
2 |
2 |
0 |
0.000 |
Average: |
76.1 |
0.3 |
0.716 |
2 |
1 |
0 |
0.000 |
37 |
54 |
|
E |
4 |
3 |
8005 |
◊ |
B |
x,y,z-1 |
1_554 |
8 |
3 |
7876 |
69.0 |
1.8 |
0.873 |
0 |
0 |
0 |
0.000 |
55 |
|
H |
1 |
1 |
7928 |
◊ |
C |
x,y,z-1 |
1_554 |
1 |
1 |
8023 |
0.5 |
-0.0 |
0.669 |
0 |
0 |
0 |
0.000 |
Average: |
34.7 |
0.9 |
0.771 |
0 |
0 |
0 |
0.000 |
38 |
56 |
|
[PGE]B:901 |
5 |
1 |
335 |
◊ |
F |
x,y,z |
1_555 |
7 |
3 |
7654 |
59.9 |
1.7 |
0.330 |
0 |
0 |
0 |
0.000 |
39 |
57 |
|
[PGE]A:902 |
6 |
1 |
336 |
◊ |
G |
x,y,z |
1_555 |
9 |
3 |
7950 |
57.6 |
1.5 |
0.227 |
0 |
0 |
0 |
0.000 |
40 |
58 |
|
[PGE]G:901 |
5 |
1 |
332 |
f |
A |
x-1,y,z |
1_455 |
6 |
3 |
8032 |
49.7 |
0.7 |
0.186 |
0 |
0 |
0 |
0.000 |
41 |
59 |
|
[PGE]H:901 |
6 |
1 |
326 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
8333 |
47.7 |
0.8 |
0.183 |
1 |
0 |
0 |
0.000 |
42 |
60 |
|
D |
3 |
1 |
8333 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
5 |
2 |
7876 |
46.4 |
1.0 |
0.755 |
1 |
0 |
0 |
0.000 |
43 |
61 |
|
E |
10 |
4 |
8005 |
◊ |
C |
-x,y-1/2,-z |
2_545 |
4 |
1 |
8023 |
46.3 |
-0.3 |
0.627 |
0 |
0 |
0 |
0.000 |
44 |
62 |
|
[PGE]G:901 |
7 |
1 |
332 |
◊ |
B |
x-1,y,z |
1_455 |
4 |
2 |
7876 |
45.8 |
2.0 |
0.159 |
1 |
0 |
0 |
0.000 |
45 |
63 |
|
[PGE]H:901 |
4 |
1 |
326 |
f |
G |
x,y,z |
1_555 |
3 |
2 |
7950 |
41.6 |
0.3 |
0.182 |
0 |
0 |
0 |
0.000 |
46 |
64 |
|
[PGE]H:901 |
5 |
1 |
326 |
◊ |
[PGE]D:901 |
x,y,z |
1_555 |
5 |
1 |
334 |
38.7 |
1.1 |
0.050 |
0 |
0 |
0 |
0.000 |
47 |
65 |
|
[PGE]B:901 |
3 |
1 |
335 |
f |
A |
x,y,z |
1_555 |
4 |
3 |
8032 |
33.4 |
0.7 |
0.306 |
0 |
0 |
0 |
0.000 |
48 |
66 |
|
D |
4 |
2 |
8333 |
◊ |
F |
-x,y-1/2,-z |
2_545 |
3 |
2 |
7654 |
31.2 |
0.4 |
0.750 |
0 |
0 |
0 |
0.000 |
49 |
67 |
|
[PGE]A:902 |
2 |
1 |
336 |
f |
[PGE]A:901 |
x,y,z |
1_555 |
3 |
1 |
332 |
29.2 |
1.4 |
0.190 |
0 |
0 |
0 |
0.000 |
50 |
68 |
|
[SO4]D:903 |
4 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
8023 |
28.0 |
-2.7 |
0.882 |
0 |
0 |
0 |
0.044 |
51 |
69 |
|
[SO4]D:902 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
8333 |
27.1 |
-3.4 |
0.845 |
0 |
0 |
0 |
0.000 |
52 |
70 |
|
D |
2 |
1 |
8333 |
◊ |
F |
-x,y-1/2,-z+1 |
2_546 |
3 |
1 |
7654 |
26.9 |
0.5 |
0.785 |
1 |
1 |
0 |
0.000 |
53 |
71 |
|
E |
2 |
2 |
8005 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
8032 |
26.0 |
0.3 |
0.744 |
0 |
0 |
0 |
0.000 |
72 |
|
G |
1 |
1 |
7950 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
8023 |
15.0 |
0.4 |
0.802 |
0 |
0 |
0 |
0.000 |
Average: |
20.5 |
0.4 |
0.773 |
0 |
0 |
0 |
0.000 |
54 |
73 |
|
[PGE]A:901 |
3 |
1 |
332 |
◊ |
G |
x,y,z |
1_555 |
3 |
1 |
7950 |
25.3 |
1.1 |
0.386 |
0 |
0 |
0 |
0.000 |
55 |
74 |
|
A |
4 |
1 |
8032 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
2 |
2 |
7928 |
25.1 |
0.2 |
0.678 |
0 |
0 |
0 |
0.000 |
56 |
75 |
|
[PGE]A:901 |
2 |
1 |
332 |
f |
H |
x,y,z |
1_555 |
3 |
1 |
7928 |
24.5 |
1.0 |
0.459 |
0 |
0 |
0 |
0.000 |
57 |
76 |
|
[SO4]D:902 |
3 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
3 |
1 |
8023 |
21.5 |
-2.9 |
0.642 |
0 |
0 |
0 |
0.040 |
58 |
77 |
|
E |
3 |
1 |
8005 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
2 |
1 |
7928 |
18.2 |
0.4 |
0.641 |
0 |
0 |
0 |
0.000 |
59 |
78 |
|
[PGE]D:901 |
3 |
1 |
334 |
f |
H |
x,y,z |
1_555 |
2 |
2 |
7928 |
16.8 |
0.8 |
0.313 |
0 |
0 |
0 |
0.000 |
60 |
79 |
|
[SO4]D:902 |
3 |
1 |
185 |
◊ |
H |
x,y,z |
1_555 |
2 |
1 |
7928 |
13.2 |
-1.3 |
0.870 |
0 |
0 |
0 |
0.000 |
61 |
80 |
|
[SO4]D:903 |
2 |
1 |
184 |
◊ |
B |
x-1,y,z+1 |
1_456 |
2 |
1 |
7876 |
12.6 |
-1.3 |
0.843 |
0 |
0 |
0 |
0.000 |
62 |
81 |
|
B |
2 |
1 |
7876 |
◊ |
H |
-x,y-1/2,-z |
2_545 |
3 |
2 |
7928 |
11.7 |
-0.6 |
0.357 |
0 |
0 |
0 |
0.000 |
63 |
82 |
|
E |
1 |
1 |
8005 |
◊ |
[SO4]D:902 |
x,y,z-1 |
1_554 |
3 |
1 |
185 |
11.6 |
-1.2 |
0.926 |
0 |
0 |
0 |
0.022 |
64 |
83 |
|
[PGE]G:902 |
1 |
1 |
332 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
2 |
1 |
7876 |
7.9 |
0.2 |
0.473 |
0 |
0 |
0 |
0.000 |
65 |
84 |
|
D |
1 |
1 |
8333 |
◊ |
B |
-x,y-1/2,-z+1 |
2_546 |
1 |
1 |
7876 |
4.9 |
0.3 |
0.830 |
0 |
0 |
0 |
0.000 |
66 |
85 |
|
G |
2 |
1 |
7950 |
◊ |
F |
x-1,y,z+1 |
1_456 |
1 |
1 |
7654 |
4.4 |
0.1 |
0.768 |
0 |
0 |
0 |
0.000 |
67 |
86 |
|
E |
2 |
1 |
8005 |
◊ |
G |
-x,y-1/2,-z |
2_545 |
1 |
1 |
7950 |
4.3 |
0.1 |
0.734 |
0 |
0 |
0 |
0.000 |
68 |
87 |
|
B |
1 |
1 |
7876 |
◊ |
E |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
8005 |
1.9 |
0.1 |
0.764 |
0 |
0 |
0 |
0.000 |
|