## |
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 |
|
B |
113 |
35 |
11970 |
◊ |
A |
x,y,z |
1_555 |
107 |
35 |
12234 |
1054.9 |
-0.2 |
0.750 |
20 |
8 |
0 |
0.000 |
2 |
|
D |
115 |
37 |
11728 |
◊ |
C |
x,y,z |
1_555 |
108 |
36 |
12315 |
1036.7 |
0.2 |
0.759 |
21 |
7 |
0 |
0.000 |
Average: |
1045.8 |
0.0 |
0.754 |
21 |
8 |
0 |
0.000 |
2 |
3 |
|
D |
47 |
15 |
11728 |
◊ |
B |
x,y,z |
1_555 |
43 |
15 |
11970 |
451.8 |
-5.2 |
0.201 |
4 |
0 |
0 |
0.000 |
3 |
4 |
|
D |
41 |
15 |
11728 |
◊ |
B |
x,y,z-1 |
1_554 |
38 |
13 |
11970 |
408.0 |
-2.5 |
0.426 |
1 |
0 |
0 |
0.000 |
5 |
|
C |
30 |
12 |
12315 |
◊ |
A |
x,y,z-1 |
1_554 |
36 |
13 |
12234 |
345.8 |
-1.0 |
0.518 |
2 |
0 |
0 |
0.000 |
Average: |
376.9 |
-1.8 |
0.472 |
2 |
0 |
0 |
0.000 |
4 |
6 |
|
B |
39 |
12 |
11970 |
◊ |
A |
x-1,y,z |
1_455 |
44 |
12 |
12234 |
378.0 |
2.6 |
0.872 |
7 |
0 |
0 |
0.000 |
7 |
|
D |
38 |
12 |
11728 |
◊ |
C |
x-1,y,z |
1_455 |
41 |
12 |
12315 |
329.5 |
2.7 |
0.869 |
7 |
0 |
0 |
0.000 |
Average: |
353.7 |
2.6 |
0.870 |
7 |
0 |
0 |
0.000 |
5 |
8 |
|
[EOQ]C:305 |
25 |
1 |
583 |
f |
C |
x,y,z |
1_555 |
51 |
22 |
12315 |
377.2 |
-7.8 |
0.350 |
6 |
0 |
0 |
0.025 |
9 |
|
[EOQ]B:305 |
25 |
1 |
568 |
f |
B |
x,y,z |
1_555 |
50 |
24 |
11970 |
375.2 |
-9.2 |
0.264 |
6 |
0 |
0 |
0.025 |
10 |
|
[EOQ]A:303 |
25 |
1 |
580 |
f |
A |
x,y,z |
1_555 |
48 |
22 |
12234 |
373.9 |
-7.9 |
0.340 |
7 |
0 |
0 |
0.025 |
11 |
|
[EOQ]D:307 |
25 |
1 |
578 |
f |
D |
x,y,z |
1_555 |
48 |
23 |
11728 |
373.3 |
-8.8 |
0.302 |
6 |
0 |
0 |
0.025 |
Average: |
374.9 |
-8.4 |
0.314 |
6 |
0 |
0 |
0.025 |
6 |
12 |
|
B |
35 |
10 |
11970 |
◊ |
C |
x-1,y,z |
1_455 |
40 |
11 |
12315 |
314.7 |
-1.2 |
0.515 |
1 |
0 |
0 |
0.000 |
7 |
13 |
|
A |
29 |
8 |
12234 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
36 |
14 |
11970 |
281.9 |
0.6 |
0.728 |
6 |
3 |
0 |
0.000 |
14 |
|
C |
29 |
9 |
12315 |
◊ |
D |
-x,y-1/2,-z-1 |
2_544 |
35 |
15 |
11728 |
280.2 |
0.7 |
0.697 |
4 |
3 |
0 |
0.000 |
Average: |
281.1 |
0.7 |
0.712 |
5 |
3 |
0 |
0.000 |
8 |
15 |
|
C |
30 |
13 |
12315 |
◊ |
A |
x,y,z |
1_555 |
34 |
10 |
12234 |
279.7 |
-1.0 |
0.521 |
4 |
0 |
0 |
0.000 |
9 |
16 |
|
D |
22 |
8 |
11728 |
◊ |
A |
x-1,y,z-1 |
1_454 |
27 |
9 |
12234 |
237.8 |
-1.0 |
0.508 |
0 |
0 |
0 |
0.000 |
10 |
17 |
|
D |
28 |
9 |
11728 |
x |
D |
-x,y-1/2,-z-1 |
2_544 |
27 |
8 |
11728 |
213.6 |
-0.6 |
0.577 |
2 |
1 |
0 |
0.000 |
18 |
|
B |
27 |
8 |
11970 |
x |
B |
-x,y-1/2,-z |
2_545 |
23 |
7 |
11970 |
210.7 |
-1.2 |
0.503 |
2 |
1 |
0 |
0.000 |
Average: |
212.2 |
-0.9 |
0.540 |
2 |
1 |
0 |
0.000 |
11 |
19 |
|
D |
19 |
6 |
11728 |
◊ |
C |
-x,y-1/2,-z-1 |
2_544 |
19 |
4 |
12315 |
144.5 |
-1.4 |
0.408 |
2 |
0 |
0 |
0.000 |
20 |
|
B |
19 |
6 |
11970 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
21 |
4 |
12234 |
133.6 |
-0.3 |
0.567 |
2 |
0 |
0 |
0.000 |
Average: |
139.1 |
-0.8 |
0.488 |
2 |
0 |
0 |
0.000 |
12 |
21 |
|
B |
14 |
6 |
11970 |
◊ |
D |
-x,y-1/2,-z |
2_545 |
21 |
7 |
11728 |
144.5 |
-0.3 |
0.604 |
1 |
0 |
0 |
0.000 |
13 |
22 |
|
[EDO]C:302 |
4 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
17 |
10 |
12315 |
108.2 |
4.2 |
0.523 |
4 |
0 |
0 |
0.000 |
14 |
23 |
|
[EDO]B:302 |
4 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
15 |
9 |
11970 |
108.1 |
4.2 |
0.541 |
4 |
0 |
0 |
0.000 |
15 |
24 |
|
[EDO]D:302 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
15 |
8 |
11728 |
106.5 |
4.4 |
0.544 |
3 |
0 |
0 |
0.000 |
16 |
25 |
|
[EDO]C:303 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
16 |
7 |
12315 |
97.0 |
3.1 |
0.300 |
3 |
0 |
0 |
0.000 |
17 |
26 |
|
[EDO]D:306 |
4 |
1 |
188 |
◊ |
D |
x,y,z |
1_555 |
15 |
8 |
11728 |
95.2 |
2.2 |
0.253 |
2 |
0 |
0 |
0.000 |
18 |
27 |
|
[EDO]B:303 |
4 |
1 |
187 |
◊ |
B |
x,y,z |
1_555 |
14 |
7 |
11970 |
93.0 |
2.2 |
0.251 |
2 |
0 |
0 |
0.000 |
28 |
|
[EDO]A:302 |
4 |
1 |
186 |
◊ |
A |
x,y,z |
1_555 |
14 |
7 |
12234 |
92.3 |
2.1 |
0.249 |
2 |
0 |
0 |
0.000 |
Average: |
92.7 |
2.2 |
0.250 |
2 |
0 |
0 |
0.000 |
19 |
29 |
|
[EDO]C:304 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
15 |
8 |
12315 |
85.9 |
2.2 |
0.285 |
4 |
0 |
0 |
0.000 |
20 |
30 |
|
[EDO]D:304 |
4 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
18 |
7 |
11728 |
83.0 |
1.9 |
0.443 |
1 |
0 |
0 |
0.000 |
21 |
31 |
|
[EDO]B:304 |
4 |
1 |
188 |
◊ |
B |
x,y,z |
1_555 |
10 |
3 |
11970 |
81.3 |
1.7 |
0.721 |
2 |
0 |
0 |
0.000 |
22 |
32 |
|
[EDO]D:303 |
4 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
14 |
5 |
11728 |
81.3 |
1.9 |
0.219 |
1 |
0 |
0 |
0.000 |
23 |
33 |
|
[EDO]D:305 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
7 |
3 |
11728 |
65.2 |
0.7 |
0.412 |
0 |
0 |
0 |
0.000 |
24 |
34 |
|
[EDO]D:305 |
4 |
1 |
184 |
◊ |
D |
-x,y-1/2,-z-1 |
2_544 |
9 |
2 |
11728 |
58.7 |
1.6 |
0.675 |
0 |
0 |
0 |
0.000 |
25 |
35 |
|
[EDO]D:304 |
4 |
1 |
187 |
◊ |
D |
-x,y-1/2,-z-1 |
2_544 |
5 |
2 |
11728 |
42.7 |
0.6 |
0.632 |
0 |
0 |
0 |
0.000 |
26 |
36 |
|
[EDO]D:304 |
3 |
1 |
187 |
◊ |
[EDO]D:303 |
x,y,z |
1_555 |
3 |
1 |
185 |
37.1 |
1.6 |
1.000 |
0 |
0 |
0 |
0.000 |
27 |
37 |
|
[ZN]A:301 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
6 |
5 |
12234 |
36.1 |
-26.0 |
0.000 |
0 |
0 |
0 |
0.060 |
38 |
|
[ZN]C:301 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
5 |
4 |
12315 |
36.0 |
-26.7 |
0.000 |
0 |
0 |
0 |
0.060 |
39 |
|
[ZN]D:301 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
6 |
5 |
11728 |
35.9 |
-26.7 |
0.000 |
0 |
0 |
0 |
0.060 |
40 |
|
[ZN]B:301 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
5 |
4 |
11970 |
35.5 |
-25.9 |
0.000 |
0 |
0 |
0 |
0.060 |
Average: |
35.9 |
-26.3 |
0.000 |
0 |
0 |
0 |
0.060 |
28 |
41 |
|
[EDO]D:303 |
4 |
1 |
185 |
f |
D |
-x,y-1/2,-z-1 |
2_544 |
4 |
1 |
11728 |
32.2 |
0.4 |
0.455 |
0 |
0 |
0 |
0.000 |
29 |
42 |
|
[EOQ]B:305 |
4 |
1 |
568 |
cf |
[ZN]B:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
31.7 |
-13.0 |
0.000 |
0 |
0 |
0 |
0.029 |
43 |
|
[EOQ]D:307 |
4 |
1 |
578 |
f |
[ZN]D:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
31.6 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.029 |
44 |
|
[EOQ]A:303 |
3 |
1 |
580 |
f |
[ZN]A:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
31.0 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.029 |
45 |
|
[EOQ]C:305 |
3 |
1 |
583 |
f |
[ZN]C:301 |
x,y,z |
1_555 |
1 |
1 |
98 |
30.8 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.029 |
Average: |
31.3 |
-12.9 |
0.000 |
0 |
0 |
0 |
0.029 |
30 |
46 |
|
[EDO]B:303 |
1 |
1 |
187 |
f |
C |
x-1,y,z |
1_455 |
1 |
1 |
12315 |
14.3 |
0.2 |
0.382 |
0 |
0 |
0 |
0.000 |
31 |
47 |
|
[EDO]D:305 |
2 |
1 |
184 |
f |
[EDO]D:304 |
x,y,z |
1_555 |
2 |
1 |
187 |
10.8 |
0.5 |
1.000 |
0 |
0 |
0 |
0.000 |
32 |
48 |
|
A |
1 |
1 |
12234 |
f |
[EDO]B:304 |
-x,y-1/2,-z |
2_545 |
2 |
1 |
188 |
9.9 |
0.1 |
0.449 |
0 |
0 |
0 |
0.000 |
33 |
49 |
|
[EDO]D:306 |
2 |
1 |
188 |
f |
A |
x-1,y,z-1 |
1_454 |
1 |
1 |
12234 |
6.8 |
0.2 |
0.901 |
0 |
0 |
0 |
0.000 |
34 |
50 |
|
D |
1 |
1 |
11728 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
12234 |
6.3 |
-0.0 |
0.605 |
0 |
0 |
0 |
0.000 |
35 |
51 |
|
[EDO]D:305 |
1 |
1 |
184 |
f |
C |
x,y,z |
1_555 |
1 |
1 |
12315 |
5.3 |
0.1 |
0.888 |
0 |
0 |
0 |
0.000 |
36 |
52 |
|
C |
1 |
1 |
12315 |
◊ |
[EOQ]D:307 |
-x,y-1/2,-z-1 |
2_544 |
1 |
1 |
578 |
3.5 |
0.2 |
0.730 |
0 |
0 |
0 |
0.000 |
37 |
53 |
|
C |
1 |
1 |
12315 |
◊ |
B |
x,y,z-1 |
1_554 |
1 |
1 |
11970 |
1.5 |
0.0 |
0.693 |
0 |
0 |
0 |
0.000 |
38 |
54 |
|
A |
2 |
1 |
12234 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
1 |
1 |
12315 |
0.8 |
-0.0 |
0.544 |
0 |
0 |
0 |
0.000 |
|