## |
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 |
160 |
47 |
17528 |
◊ |
A |
x,y,z |
1_555 |
162 |
46 |
17763 |
1506.7 |
-3.6 |
0.722 |
21 |
6 |
0 |
0.138 |
2 |
|
D |
159 |
47 |
17669 |
◊ |
B |
x,y,z |
1_555 |
156 |
47 |
17836 |
1495.9 |
-3.5 |
0.703 |
19 |
6 |
0 |
0.138 |
Average: |
1501.3 |
-3.5 |
0.712 |
20 |
6 |
0 |
0.138 |
2 |
3 |
|
K |
105 |
18 |
3083 |
◊ |
C |
x,y,z |
1_555 |
157 |
49 |
17528 |
1241.9 |
-16.6 |
0.533 |
11 |
0 |
0 |
0.436 |
4 |
|
L |
98 |
17 |
3083 |
◊ |
B |
x,y,z |
1_555 |
149 |
49 |
17836 |
1220.4 |
-15.8 |
0.516 |
13 |
0 |
0 |
0.436 |
5 |
|
N |
84 |
15 |
2617 |
◊ |
D |
x,y,z |
1_555 |
127 |
39 |
17669 |
1042.2 |
-17.6 |
0.483 |
11 |
0 |
0 |
0.436 |
6 |
|
M |
82 |
14 |
2592 |
◊ |
A |
x,y,z |
1_555 |
128 |
39 |
17763 |
1023.4 |
-17.3 |
0.490 |
12 |
0 |
0 |
0.436 |
Average: |
1132.0 |
-16.8 |
0.506 |
12 |
0 |
0 |
0.436 |
3 |
7 |
|
D |
57 |
21 |
17669 |
◊ |
A |
x,y,z |
1_555 |
55 |
20 |
17763 |
459.4 |
-3.8 |
0.411 |
3 |
0 |
0 |
0.000 |
4 |
8 |
|
[SB4]D:401 |
23 |
1 |
536 |
f |
D |
x,y,z |
1_555 |
53 |
26 |
17669 |
384.7 |
-5.2 |
0.472 |
3 |
0 |
0 |
0.129 |
9 |
|
[SB4]B:401 |
23 |
1 |
533 |
f |
B |
x,y,z |
1_555 |
53 |
26 |
17836 |
383.2 |
-5.3 |
0.447 |
2 |
0 |
0 |
0.129 |
10 |
|
[SB4]C:401 |
24 |
1 |
532 |
f |
C |
x,y,z |
1_555 |
58 |
25 |
17528 |
377.9 |
-5.1 |
0.531 |
2 |
0 |
0 |
0.129 |
11 |
|
[SB4]A:401 |
23 |
1 |
527 |
f |
A |
x,y,z |
1_555 |
55 |
25 |
17763 |
375.3 |
-5.1 |
0.485 |
2 |
0 |
0 |
0.129 |
Average: |
380.3 |
-5.2 |
0.484 |
2 |
0 |
0 |
0.129 |
5 |
12 |
|
A |
34 |
10 |
17763 |
x |
A |
-y,x,z+1/4 |
3_555 |
30 |
8 |
17763 |
299.7 |
-2.7 |
0.375 |
2 |
0 |
0 |
0.000 |
13 |
|
D |
31 |
8 |
17669 |
x |
D |
-y,x-1,z+1/4 |
3_545 |
30 |
8 |
17669 |
279.8 |
-2.4 |
0.406 |
2 |
0 |
0 |
0.000 |
Average: |
289.8 |
-2.5 |
0.390 |
2 |
0 |
0 |
0.000 |
6 |
14 |
|
A |
35 |
12 |
17763 |
◊ |
B |
-y,x,z+1/4 |
3_555 |
35 |
10 |
17836 |
294.8 |
-1.0 |
0.593 |
2 |
1 |
0 |
0.000 |
15 |
|
C |
17 |
6 |
17528 |
◊ |
D |
-y,x-1,z+1/4 |
3_545 |
21 |
6 |
17669 |
186.9 |
-1.8 |
0.401 |
0 |
2 |
0 |
0.000 |
Average: |
240.9 |
-1.4 |
0.497 |
1 |
2 |
0 |
0.000 |
7 |
16 |
|
K |
30 |
8 |
3083 |
◊ |
A |
-y,x,z+1/4 |
3_555 |
33 |
11 |
17763 |
268.1 |
-2.9 |
0.621 |
3 |
0 |
0 |
0.000 |
17 |
|
D |
30 |
10 |
17669 |
◊ |
L |
-y,x-1,z+1/4 |
3_545 |
29 |
9 |
3083 |
261.5 |
-2.7 |
0.658 |
3 |
0 |
0 |
0.000 |
Average: |
264.8 |
-2.8 |
0.639 |
3 |
0 |
0 |
0.000 |
8 |
18 |
|
B |
29 |
11 |
17836 |
◊ |
C |
-x,-y-1,z-1/2 |
2_544 |
29 |
12 |
17528 |
237.7 |
-2.8 |
0.372 |
1 |
0 |
0 |
0.000 |
9 |
19 |
|
C |
26 |
11 |
17528 |
◊ |
D |
x-1,y,z |
1_455 |
29 |
13 |
17669 |
211.9 |
0.2 |
0.704 |
1 |
2 |
0 |
0.000 |
10 |
20 |
|
C |
12 |
4 |
17528 |
◊ |
B |
-y-1,x,z+1/4 |
3_455 |
18 |
5 |
17836 |
125.7 |
-0.6 |
0.548 |
0 |
0 |
0 |
0.000 |
21 |
|
C |
15 |
6 |
17528 |
◊ |
B |
-y-1,x-1,z+1/4 |
3_445 |
11 |
4 |
17836 |
99.9 |
-0.3 |
0.595 |
0 |
0 |
0 |
0.000 |
Average: |
112.8 |
-0.5 |
0.572 |
0 |
0 |
0 |
0.000 |
11 |
22 |
|
L |
15 |
3 |
3083 |
◊ |
D |
x,y,z |
1_555 |
17 |
7 |
17669 |
120.6 |
-1.2 |
0.660 |
1 |
0 |
0 |
0.020 |
23 |
|
M |
10 |
2 |
2592 |
◊ |
C |
x,y,z |
1_555 |
17 |
6 |
17528 |
116.1 |
-1.2 |
0.672 |
0 |
0 |
0 |
0.020 |
24 |
|
K |
15 |
3 |
3083 |
◊ |
A |
x,y,z |
1_555 |
17 |
7 |
17763 |
115.8 |
-1.2 |
0.633 |
1 |
0 |
0 |
0.020 |
25 |
|
N |
11 |
2 |
2617 |
◊ |
B |
x,y,z |
1_555 |
14 |
4 |
17836 |
91.0 |
-1.3 |
0.643 |
0 |
0 |
0 |
0.020 |
Average: |
110.9 |
-1.2 |
0.652 |
1 |
0 |
0 |
0.020 |
12 |
26 |
|
[EDO]D:404 |
4 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
15 |
9 |
17669 |
110.9 |
2.7 |
0.406 |
3 |
0 |
0 |
0.000 |
13 |
27 |
|
C |
12 |
5 |
17528 |
◊ |
A |
-y,x,z+1/4 |
3_555 |
9 |
6 |
17763 |
104.6 |
0.9 |
0.627 |
1 |
0 |
0 |
0.000 |
28 |
|
D |
7 |
5 |
17669 |
◊ |
B |
-y,x-1,z+1/4 |
3_545 |
9 |
4 |
17836 |
49.7 |
0.7 |
0.734 |
0 |
0 |
0 |
0.000 |
Average: |
77.1 |
0.8 |
0.681 |
1 |
0 |
0 |
0.000 |
14 |
29 |
|
[SO4]B:402 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
14 |
6 |
17836 |
96.1 |
-11.4 |
0.863 |
3 |
0 |
0 |
0.257 |
15 |
30 |
|
[SO4]D:402 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
14 |
6 |
17669 |
95.6 |
-11.4 |
0.857 |
3 |
0 |
0 |
0.227 |
16 |
31 |
|
[SO4]A:402 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
17763 |
93.2 |
-11.1 |
0.851 |
3 |
0 |
0 |
0.222 |
17 |
32 |
|
[SO4]C:402 |
5 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
14 |
6 |
17528 |
92.0 |
-10.9 |
0.859 |
3 |
0 |
0 |
0.237 |
18 |
33 |
|
[EDO]B:406 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
13 |
6 |
17836 |
88.0 |
2.5 |
0.514 |
0 |
0 |
0 |
0.000 |
19 |
34 |
|
[EDO]C:404 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
12 |
5 |
17528 |
85.0 |
2.2 |
0.287 |
0 |
0 |
0 |
0.000 |
20 |
35 |
|
[SO4]C:403 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
17528 |
82.4 |
-11.5 |
0.831 |
3 |
0 |
0 |
0.247 |
21 |
36 |
|
[SO4]A:403 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
4 |
17763 |
82.2 |
-11.7 |
0.808 |
4 |
0 |
0 |
0.240 |
22 |
37 |
|
[SO4]D:403 |
5 |
1 |
187 |
f |
D |
x,y,z |
1_555 |
12 |
4 |
17669 |
81.9 |
-11.1 |
0.855 |
3 |
0 |
0 |
0.222 |
23 |
38 |
|
[SO4]B:403 |
5 |
1 |
188 |
f |
B |
x,y,z |
1_555 |
11 |
4 |
17836 |
76.6 |
-9.9 |
0.853 |
3 |
0 |
0 |
0.227 |
24 |
39 |
|
[SO4]C:402 |
5 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
15 |
8 |
17763 |
72.6 |
-10.0 |
0.669 |
1 |
0 |
0 |
0.104 |
25 |
40 |
|
[EDO]B:404 |
4 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
13 |
4 |
17836 |
71.9 |
2.1 |
0.301 |
2 |
0 |
0 |
0.000 |
26 |
41 |
|
[SO4]A:402 |
5 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
16 |
7 |
17528 |
71.6 |
-10.3 |
0.698 |
2 |
0 |
0 |
0.112 |
27 |
42 |
|
[EDO]A:404 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
11 |
3 |
17763 |
70.9 |
1.7 |
0.767 |
2 |
0 |
0 |
0.000 |
28 |
43 |
|
[SO4]B:402 |
5 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
12 |
6 |
17669 |
70.1 |
-9.9 |
0.645 |
1 |
0 |
0 |
0.106 |
29 |
44 |
|
L |
6 |
2 |
3083 |
◊ |
C |
-x,-y-1,z-1/2 |
2_544 |
8 |
4 |
17528 |
69.8 |
-0.5 |
0.585 |
1 |
0 |
0 |
0.000 |
45 |
|
B |
6 |
4 |
17836 |
◊ |
K |
-x,-y-1,z-1/2 |
2_544 |
5 |
2 |
3083 |
59.4 |
-0.4 |
0.552 |
1 |
0 |
0 |
0.000 |
Average: |
64.6 |
-0.4 |
0.569 |
1 |
0 |
0 |
0.000 |
30 |
46 |
|
[SO4]D:402 |
5 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
12 |
6 |
17836 |
69.4 |
-9.8 |
0.629 |
2 |
0 |
0 |
0.109 |
31 |
47 |
|
[EDO]B:405 |
4 |
1 |
186 |
f |
B |
x,y,z |
1_555 |
11 |
5 |
17836 |
66.8 |
1.1 |
0.678 |
1 |
0 |
0 |
0.000 |
32 |
48 |
|
A |
7 |
3 |
17763 |
◊ |
D |
-y,x,z+1/4 |
3_555 |
9 |
3 |
17669 |
64.3 |
1.0 |
0.793 |
1 |
1 |
0 |
0.000 |
49 |
|
A |
2 |
1 |
17763 |
◊ |
D |
-y,x-1,z+1/4 |
3_545 |
1 |
1 |
17669 |
6.9 |
0.3 |
0.830 |
0 |
0 |
0 |
0.000 |
Average: |
35.6 |
0.7 |
0.811 |
1 |
1 |
0 |
0.000 |
33 |
50 |
|
[EDO]B:407 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
17 |
4 |
17836 |
61.9 |
0.9 |
0.724 |
0 |
0 |
0 |
0.000 |
34 |
51 |
|
N |
4 |
1 |
2617 |
◊ |
L |
-y,x-1,z+1/4 |
3_545 |
8 |
3 |
3083 |
60.5 |
-1.5 |
0.501 |
0 |
0 |
0 |
0.000 |
52 |
|
K |
9 |
4 |
3083 |
◊ |
M |
-y,x,z+1/4 |
3_555 |
5 |
2 |
2592 |
51.6 |
-1.3 |
0.590 |
0 |
0 |
0 |
0.000 |
Average: |
56.1 |
-1.4 |
0.545 |
0 |
0 |
0 |
0.000 |
35 |
53 |
|
[EDO]C:404 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
17763 |
57.0 |
1.5 |
0.822 |
0 |
0 |
0 |
0.000 |
36 |
54 |
|
[EDO]B:406 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
8 |
2 |
17669 |
53.4 |
1.5 |
0.847 |
1 |
0 |
0 |
0.000 |
37 |
55 |
|
M |
8 |
3 |
2592 |
◊ |
B |
-y-1,x,z+1/4 |
3_455 |
6 |
2 |
17836 |
44.2 |
-0.2 |
0.784 |
0 |
0 |
0 |
0.000 |
38 |
56 |
|
[EDO]A:404 |
4 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
17528 |
41.6 |
0.8 |
0.814 |
0 |
0 |
0 |
0.000 |
39 |
57 |
|
[EDO]B:406 |
3 |
1 |
184 |
f |
[SO4]D:403 |
x,y,z |
1_555 |
4 |
1 |
187 |
36.8 |
-3.8 |
0.999 |
1 |
0 |
0 |
0.076 |
40 |
58 |
|
[EDO]C:404 |
3 |
1 |
185 |
f |
[SO4]A:403 |
x,y,z |
1_555 |
4 |
1 |
186 |
35.0 |
-3.5 |
0.999 |
1 |
0 |
0 |
0.069 |
41 |
59 |
|
M |
3 |
1 |
2592 |
◊ |
K |
x,y,z |
1_555 |
4 |
1 |
3083 |
32.9 |
0.1 |
0.765 |
1 |
0 |
0 |
0.002 |
60 |
|
N |
2 |
1 |
2617 |
◊ |
L |
x,y,z |
1_555 |
4 |
1 |
3083 |
30.9 |
-0.2 |
0.579 |
0 |
0 |
0 |
0.002 |
Average: |
31.9 |
-0.1 |
0.672 |
1 |
0 |
0 |
0.002 |
42 |
61 |
|
B |
5 |
5 |
17836 |
◊ |
A |
x,y-1,z |
1_545 |
4 |
3 |
17763 |
32.2 |
0.8 |
0.812 |
0 |
0 |
0 |
0.000 |
43 |
62 |
|
C |
3 |
2 |
17528 |
◊ |
D |
-y-1,x-1,z+1/4 |
3_445 |
2 |
1 |
17669 |
31.0 |
0.8 |
0.563 |
0 |
0 |
0 |
0.000 |
44 |
63 |
|
C |
3 |
1 |
17528 |
f |
[EDO]B:404 |
-y-1,x,z+1/4 |
3_455 |
2 |
1 |
183 |
29.8 |
0.7 |
0.806 |
1 |
0 |
0 |
0.000 |
45 |
64 |
|
[SB4]B:401 |
1 |
1 |
533 |
◊ |
L |
x,y,z |
1_555 |
1 |
1 |
3083 |
25.5 |
0.6 |
0.907 |
0 |
0 |
0 |
0.000 |
65 |
|
[SB4]C:401 |
1 |
1 |
532 |
◊ |
K |
x,y,z |
1_555 |
1 |
1 |
3083 |
22.8 |
0.5 |
0.884 |
0 |
0 |
0 |
0.000 |
Average: |
24.2 |
0.6 |
0.895 |
0 |
0 |
0 |
0.000 |
46 |
66 |
|
[SB4]A:401 |
3 |
1 |
527 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
17528 |
22.7 |
-0.5 |
0.551 |
0 |
0 |
0 |
0.008 |
67 |
|
[SB4]D:401 |
3 |
1 |
536 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
17836 |
16.9 |
-0.4 |
0.589 |
0 |
0 |
0 |
0.008 |
68 |
|
[SB4]C:401 |
2 |
1 |
532 |
◊ |
A |
x,y,z |
1_555 |
3 |
3 |
17763 |
8.3 |
-0.2 |
0.558 |
0 |
0 |
0 |
0.008 |
Average: |
16.0 |
-0.4 |
0.566 |
0 |
0 |
0 |
0.008 |
47 |
69 |
|
A |
2 |
1 |
17763 |
◊ |
B |
-y-1,x,z+1/4 |
3_455 |
2 |
1 |
17836 |
21.5 |
0.4 |
0.442 |
0 |
0 |
0 |
0.000 |
48 |
70 |
|
[SO4]B:403 |
3 |
1 |
188 |
◊ |
D |
x,y,z |
1_555 |
4 |
3 |
17669 |
19.6 |
-2.2 |
0.872 |
0 |
0 |
0 |
0.022 |
49 |
71 |
|
[SB4]B:401 |
2 |
1 |
533 |
◊ |
D |
x,y,z |
1_555 |
6 |
3 |
17669 |
19.3 |
-0.4 |
0.554 |
0 |
0 |
0 |
0.004 |
50 |
72 |
|
[SO4]D:403 |
2 |
1 |
187 |
◊ |
B |
x,y,z |
1_555 |
3 |
2 |
17836 |
15.5 |
-1.4 |
0.918 |
0 |
0 |
0 |
0.014 |
51 |
73 |
|
[SO4]C:403 |
2 |
1 |
187 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
17763 |
12.9 |
-1.4 |
0.852 |
0 |
0 |
0 |
0.014 |
52 |
74 |
|
[SO4]A:403 |
2 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
2 |
2 |
17528 |
12.6 |
-1.2 |
0.934 |
0 |
0 |
0 |
0.012 |
53 |
75 |
|
C |
1 |
1 |
17528 |
◊ |
M |
-y,x,z+1/4 |
3_555 |
2 |
1 |
2592 |
6.4 |
0.0 |
0.729 |
0 |
0 |
0 |
0.000 |
54 |
76 |
|
B |
1 |
1 |
17836 |
x |
B |
-y,x-1,z+1/4 |
3_545 |
1 |
1 |
17836 |
4.4 |
-0.0 |
0.520 |
0 |
0 |
0 |
0.000 |
55 |
77 |
|
C |
1 |
1 |
17528 |
◊ |
N |
x-1,y,z |
1_455 |
1 |
1 |
2617 |
3.9 |
-0.0 |
0.518 |
0 |
0 |
0 |
0.000 |
56 |
78 |
|
B |
1 |
1 |
17836 |
◊ |
L |
-y,x-1,z+1/4 |
3_545 |
1 |
1 |
3083 |
2.1 |
-0.1 |
0.503 |
0 |
0 |
0 |
0.000 |
57 |
79 |
|
[EDO]A:404 |
1 |
1 |
186 |
f |
[SO4]A:403 |
x,y,z |
1_555 |
1 |
1 |
186 |
0.9 |
-0.1 |
1.000 |
0 |
0 |
0 |
0.002 |
|