| ## |
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 |
210 |
55 |
14750 |
◊ |
B |
x,y,z |
1_555 |
212 |
55 |
14858 |
1879.0 |
-21.9 |
0.053 |
33 |
0 |
0 |
0.345 |
2 |
|
C |
211 |
55 |
14813 |
◊ |
A |
x,y,z |
1_555 |
205 |
53 |
14787 |
1869.8 |
-21.4 |
0.049 |
32 |
0 |
0 |
0.345 |
| Average: |
1874.4 |
-21.6 |
0.051 |
33 |
0 |
0 |
0.345 |
| 2 |
3 |
|
C |
107 |
31 |
14813 |
◊ |
B |
x,y,z |
1_555 |
103 |
31 |
14858 |
979.1 |
-3.0 |
0.551 |
15 |
8 |
0 |
0.087 |
4 |
|
D |
108 |
30 |
14750 |
◊ |
A |
x,y,z |
1_555 |
105 |
31 |
14787 |
956.4 |
-4.1 |
0.492 |
13 |
4 |
0 |
0.087 |
| Average: |
967.8 |
-3.5 |
0.521 |
14 |
6 |
0 |
0.087 |
| 3 |
5 |
|
B |
70 |
19 |
14858 |
◊ |
A |
x,y,z |
1_555 |
68 |
19 |
14787 |
694.7 |
-9.0 |
0.113 |
10 |
8 |
0 |
0.183 |
6 |
|
D |
68 |
17 |
14750 |
◊ |
C |
x,y,z |
1_555 |
71 |
19 |
14813 |
685.9 |
-8.7 |
0.125 |
10 |
8 |
0 |
0.183 |
| Average: |
690.3 |
-8.8 |
0.119 |
10 |
8 |
0 |
0.183 |
| 4 |
7 |
|
A |
58 |
17 |
14787 |
◊ |
C |
x-1,y,z |
1_455 |
55 |
16 |
14813 |
495.1 |
2.6 |
0.827 |
12 |
3 |
0 |
0.000 |
| 5 |
8 |
|
A |
55 |
15 |
14787 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
51 |
18 |
14750 |
482.9 |
-3.1 |
0.402 |
1 |
2 |
0 |
0.000 |
| 6 |
9 |
|
B |
26 |
9 |
14858 |
x |
B |
-x+2,y-1/2,-z+1 |
2_746 |
28 |
8 |
14858 |
254.6 |
0.5 |
0.675 |
2 |
4 |
0 |
0.000 |
| 7 |
10 |
|
C |
22 |
6 |
14813 |
◊ |
D |
x,y-1,z |
1_545 |
23 |
5 |
14750 |
162.4 |
-1.0 |
0.498 |
1 |
1 |
0 |
0.000 |
| 8 |
11 |
|
[CAC]B:354 |
5 |
1 |
235 |
f |
B |
x,y,z |
1_555 |
29 |
14 |
14858 |
128.1 |
2.7 |
0.314 |
0 |
0 |
0 |
0.000 |
| 9 |
12 |
|
[CAC]A:354 |
5 |
1 |
235 |
f |
A |
x,y,z |
1_555 |
29 |
14 |
14787 |
127.7 |
2.5 |
0.311 |
0 |
0 |
0 |
0.000 |
13 |
|
[CAC]D:354 |
5 |
1 |
234 |
f |
D |
x,y,z |
1_555 |
27 |
14 |
14750 |
114.8 |
2.2 |
0.307 |
0 |
0 |
0 |
0.000 |
14 |
|
[CAC]C:354 |
5 |
1 |
234 |
f |
C |
x,y,z |
1_555 |
28 |
13 |
14813 |
113.1 |
2.1 |
0.304 |
0 |
0 |
0 |
0.000 |
| Average: |
118.5 |
2.3 |
0.307 |
0 |
0 |
0 |
0.000 |
| 10 |
15 |
|
[IMD]C:355 |
5 |
1 |
198 |
f |
C |
x,y,z |
1_555 |
20 |
5 |
14813 |
110.2 |
2.3 |
0.229 |
0 |
0 |
0 |
0.000 |
| 11 |
16 |
|
[EDO]D:360 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
19 |
12 |
14750 |
107.7 |
2.5 |
0.424 |
3 |
0 |
0 |
0.000 |
| 12 |
17 |
|
[EDO]D:355 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
13 |
7 |
14750 |
101.5 |
2.9 |
0.487 |
2 |
0 |
0 |
0.000 |
| 13 |
18 |
|
[EDO]B:355 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
14 |
7 |
14858 |
101.3 |
3.1 |
0.488 |
2 |
0 |
0 |
0.000 |
| 14 |
19 |
|
[EDO]C:359 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
12 |
7 |
14813 |
100.6 |
2.4 |
0.405 |
1 |
0 |
0 |
0.000 |
| 15 |
20 |
|
[EDO]C:357 |
4 |
1 |
183 |
f |
C |
x,y,z |
1_555 |
21 |
12 |
14813 |
100.3 |
2.6 |
0.448 |
2 |
0 |
0 |
0.000 |
| 16 |
21 |
|
[NO3]B:357 |
4 |
1 |
169 |
◊ |
B |
x,y,z |
1_555 |
21 |
6 |
14858 |
100.1 |
0.8 |
0.535 |
1 |
0 |
0 |
0.000 |
| 17 |
22 |
|
C |
15 |
5 |
14813 |
x |
C |
-x+2,y-1/2,-z |
2_745 |
12 |
4 |
14813 |
99.8 |
-0.2 |
0.517 |
1 |
1 |
0 |
0.000 |
| 18 |
23 |
|
[EDO]D:358 |
4 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
19 |
7 |
14750 |
99.1 |
3.4 |
0.515 |
0 |
0 |
0 |
0.000 |
| 19 |
24 |
|
B |
7 |
3 |
14858 |
◊ |
D |
x,y-1,z |
1_545 |
8 |
3 |
14750 |
96.1 |
1.1 |
0.808 |
2 |
2 |
0 |
0.000 |
| 20 |
25 |
|
[NO3]D:359 |
4 |
1 |
168 |
◊ |
D |
x,y,z |
1_555 |
21 |
6 |
14750 |
93.0 |
0.7 |
0.538 |
1 |
0 |
0 |
0.000 |
| 21 |
26 |
|
[EDO]B:359 |
4 |
1 |
182 |
◊ |
B |
x,y,z |
1_555 |
16 |
7 |
14858 |
89.1 |
3.6 |
0.543 |
4 |
0 |
0 |
0.000 |
| 22 |
27 |
|
[EDO]C:360 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
15 |
6 |
14813 |
89.1 |
2.5 |
0.289 |
0 |
0 |
0 |
0.000 |
| 23 |
28 |
|
[EDO]B:356 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
14858 |
88.1 |
3.1 |
0.446 |
1 |
0 |
0 |
0.000 |
| 24 |
29 |
|
[EDO]D:357 |
4 |
1 |
183 |
◊ |
D |
x,y,z |
1_555 |
15 |
5 |
14750 |
87.9 |
2.8 |
0.437 |
1 |
0 |
0 |
0.000 |
| 25 |
30 |
|
[EDO]C:356 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
15 |
5 |
14813 |
87.1 |
2.8 |
0.440 |
1 |
0 |
0 |
0.000 |
| 26 |
31 |
|
[EDO]D:356 |
3 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
12 |
4 |
14750 |
83.7 |
2.8 |
0.528 |
0 |
0 |
0 |
0.000 |
| 27 |
32 |
|
B |
12 |
3 |
14858 |
◊ |
D |
-x+1,y-1/2,-z+1 |
2_646 |
10 |
4 |
14750 |
76.0 |
-0.1 |
0.596 |
0 |
0 |
0 |
0.000 |
| 28 |
33 |
|
[EDO]B:358 |
3 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
13 |
5 |
14858 |
66.3 |
2.5 |
0.605 |
1 |
0 |
0 |
0.000 |
| 29 |
34 |
|
[EDO]D:356 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
6 |
5 |
14787 |
65.6 |
2.3 |
0.972 |
2 |
0 |
0 |
0.000 |
| 30 |
35 |
|
[IMD]C:355 |
5 |
1 |
198 |
◊ |
D |
x,y,z |
1_555 |
10 |
2 |
14750 |
65.3 |
0.9 |
0.099 |
0 |
0 |
0 |
0.000 |
| 31 |
36 |
|
[NA]D:361 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
5 |
5 |
14750 |
62.9 |
-12.3 |
0.000 |
0 |
0 |
0 |
0.120 |
37 |
|
[NA]C:361 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
4 |
4 |
14813 |
62.8 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.120 |
| Average: |
62.9 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.120 |
| 32 |
38 |
|
[EDO]C:358 |
4 |
1 |
182 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
9 |
2 |
14750 |
60.7 |
1.0 |
0.636 |
0 |
0 |
0 |
0.000 |
| 33 |
39 |
|
[EDO]C:358 |
4 |
1 |
182 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
14813 |
57.2 |
1.6 |
0.893 |
2 |
0 |
0 |
0.000 |
| 34 |
40 |
|
[OXY]A:355 |
2 |
1 |
120 |
◊ |
A |
x,y,z |
1_555 |
10 |
6 |
14787 |
56.8 |
0.8 |
0.782 |
1 |
0 |
0 |
0.000 |
| 35 |
41 |
|
[NO3]B:357 |
4 |
1 |
169 |
f |
A |
x,y,z |
1_555 |
7 |
2 |
14787 |
52.2 |
0.0 |
0.534 |
0 |
0 |
0 |
0.000 |
| 36 |
42 |
|
[NO3]D:359 |
4 |
1 |
168 |
f |
C |
x,y,z |
1_555 |
6 |
2 |
14813 |
51.2 |
0.0 |
0.517 |
0 |
0 |
0 |
0.000 |
| 37 |
43 |
|
[EDO]B:358 |
4 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
14813 |
47.1 |
1.6 |
0.921 |
1 |
0 |
0 |
0.000 |
| 38 |
44 |
|
[EDO]C:359 |
4 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
8 |
2 |
14787 |
37.8 |
1.3 |
0.835 |
0 |
0 |
0 |
0.000 |
| 39 |
45 |
|
[ZN]A:353 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
14787 |
37.7 |
-27.3 |
0.000 |
0 |
0 |
0 |
0.684 |
46 |
|
[ZN]B:353 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
7 |
4 |
14858 |
37.6 |
-27.3 |
0.000 |
0 |
0 |
0 |
0.684 |
47 |
|
[ZN]C:353 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
14813 |
34.2 |
-24.9 |
0.000 |
0 |
0 |
0 |
0.684 |
48 |
|
[ZN]D:353 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
14750 |
33.5 |
-24.6 |
0.000 |
0 |
0 |
0 |
0.684 |
| Average: |
35.8 |
-26.0 |
0.000 |
0 |
0 |
0 |
0.684 |
| 40 |
49 |
|
C |
5 |
2 |
14813 |
◊ |
D |
-x+1,y-1/2,-z |
2_645 |
6 |
2 |
14750 |
37.0 |
-0.1 |
0.522 |
0 |
0 |
0 |
0.000 |
| 41 |
50 |
|
[EDO]B:359 |
4 |
1 |
182 |
f |
[EDO]B:358 |
x,y,z |
1_555 |
3 |
1 |
185 |
33.2 |
2.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 42 |
51 |
|
[EDO]C:360 |
3 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
4 |
2 |
14858 |
30.6 |
0.5 |
0.776 |
1 |
0 |
0 |
0.000 |
| 43 |
52 |
|
[EDO]C:357 |
3 |
1 |
183 |
f |
[CAC]C:354 |
x,y,z |
1_555 |
4 |
1 |
234 |
30.1 |
1.2 |
0.120 |
0 |
0 |
0 |
0.000 |
| 44 |
53 |
|
[CAC]B:354 |
2 |
1 |
235 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
14750 |
29.1 |
0.2 |
0.071 |
0 |
0 |
0 |
0.000 |
| 45 |
54 |
|
[CAC]A:354 |
2 |
1 |
235 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
14813 |
29.1 |
0.1 |
0.068 |
0 |
0 |
0 |
0.000 |
55 |
|
[CAC]C:354 |
2 |
1 |
234 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
14787 |
26.1 |
0.1 |
0.066 |
0 |
0 |
0 |
0.000 |
56 |
|
[CAC]D:354 |
2 |
1 |
234 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
14858 |
25.9 |
0.1 |
0.070 |
0 |
0 |
0 |
0.000 |
| Average: |
27.0 |
0.1 |
0.068 |
0 |
0 |
0 |
0.000 |
| 46 |
57 |
|
[EDO]B:355 |
2 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
5 |
1 |
14750 |
28.1 |
1.1 |
0.597 |
0 |
0 |
0 |
0.000 |
| 47 |
58 |
|
[EDO]D:355 |
2 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
5 |
1 |
14858 |
27.7 |
1.1 |
0.846 |
0 |
0 |
0 |
0.000 |
| 48 |
59 |
|
[OXY]A:355 |
2 |
1 |
120 |
◊ |
C |
x,y,z |
1_555 |
5 |
2 |
14813 |
27.3 |
0.3 |
0.745 |
0 |
0 |
0 |
0.000 |
| 49 |
60 |
|
[CAC]A:354 |
4 |
1 |
235 |
f |
[ZN]A:353 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.2 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.212 |
61 |
|
[CAC]D:354 |
4 |
1 |
234 |
f |
[ZN]D:353 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.4 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.212 |
62 |
|
[CAC]C:354 |
4 |
1 |
234 |
f |
[ZN]C:353 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.1 |
-10.5 |
0.000 |
0 |
0 |
0 |
0.212 |
| Average: |
25.3 |
-10.8 |
0.000 |
0 |
0 |
0 |
0.212 |
| 50 |
63 |
|
[EDO]D:360 |
3 |
1 |
185 |
f |
[CAC]D:354 |
x,y,z |
1_555 |
4 |
1 |
234 |
27.1 |
1.2 |
0.120 |
0 |
0 |
0 |
0.000 |
| 51 |
64 |
|
[CAC]B:354 |
4 |
1 |
235 |
f |
[ZN]B:353 |
x,y,z |
1_555 |
1 |
1 |
98 |
26.9 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.143 |
| 52 |
65 |
|
[EDO]D:358 |
2 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
5 |
2 |
14787 |
24.8 |
0.4 |
0.794 |
1 |
0 |
0 |
0.000 |
| 53 |
66 |
|
[EDO]B:359 |
2 |
1 |
182 |
f |
C |
x,y,z |
1_555 |
2 |
2 |
14813 |
23.4 |
0.7 |
0.960 |
1 |
0 |
0 |
0.000 |
| 54 |
67 |
|
[EDO]C:356 |
1 |
1 |
185 |
f |
[EDO]B:358 |
x,y,z |
1_555 |
3 |
1 |
185 |
20.7 |
0.5 |
1.000 |
1 |
0 |
0 |
0.000 |
| 55 |
68 |
|
[IMD]C:355 |
4 |
1 |
198 |
f |
[NO3]D:359 |
x,y,z |
1_555 |
2 |
1 |
168 |
14.0 |
0.5 |
0.089 |
0 |
0 |
0 |
0.000 |
| 56 |
69 |
|
[EDO]C:357 |
2 |
1 |
183 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
14787 |
13.8 |
-0.1 |
0.195 |
0 |
0 |
0 |
0.001 |
| 57 |
70 |
|
[EDO]D:360 |
1 |
1 |
185 |
f |
[ZN]D:353 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.4 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.031 |
| 58 |
71 |
|
[EDO]C:357 |
1 |
1 |
183 |
f |
[ZN]C:353 |
x,y,z |
1_555 |
1 |
1 |
98 |
9.2 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.032 |
| 59 |
72 |
|
[EDO]C:360 |
2 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
2 |
2 |
14750 |
8.4 |
0.3 |
0.839 |
0 |
0 |
0 |
0.000 |
| 60 |
73 |
|
[EDO]D:360 |
1 |
1 |
185 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
14858 |
7.7 |
-0.2 |
0.294 |
0 |
0 |
0 |
0.002 |
| 61 |
74 |
|
[EDO]C:358 |
1 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
3 |
2 |
14787 |
7.3 |
0.1 |
0.824 |
0 |
0 |
0 |
0.000 |
| 62 |
75 |
|
[EDO]D:358 |
1 |
1 |
186 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
14813 |
5.0 |
0.1 |
0.881 |
0 |
0 |
0 |
0.000 |
| 63 |
76 |
|
A |
2 |
1 |
14787 |
◊ |
D |
x,y-1,z |
1_545 |
1 |
1 |
14750 |
4.5 |
-0.0 |
0.494 |
0 |
0 |
0 |
0.000 |
| 64 |
77 |
|
A |
1 |
1 |
14787 |
x |
A |
-x+1,y-1/2,-z |
2_645 |
2 |
1 |
14787 |
2.5 |
-0.1 |
0.512 |
0 |
0 |
0 |
0.000 |
| 65 |
78 |
|
[OXY]A:355 |
1 |
1 |
120 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
14750 |
1.7 |
0.0 |
0.848 |
0 |
0 |
0 |
0.000 |
| 66 |
79 |
|
[EDO]D:357 |
1 |
1 |
183 |
f |
[EDO]D:356 |
x,y,z |
1_555 |
1 |
1 |
184 |
0.8 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
|