| ## |
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 |
53 |
17 |
9900 |
◊ |
A |
x,y,z |
1_555 |
53 |
17 |
9742 |
500.8 |
-3.9 |
0.281 |
5 |
0 |
0 |
0.000 |
| 2 |
2 |
|
B |
36 |
10 |
9900 |
◊ |
A |
-x,y,-z+1 |
2_556 |
38 |
10 |
9742 |
345.3 |
-0.2 |
0.605 |
3 |
2 |
0 |
0.000 |
| 3 |
3 |
|
[9O8]A:407 |
21 |
1 |
467 |
f |
A |
x,y,z |
1_555 |
62 |
16 |
9742 |
299.0 |
-0.7 |
0.363 |
1 |
0 |
0 |
0.001 |
4 |
|
[9O8]B:407 |
20 |
1 |
456 |
f |
B |
x,y,z |
1_555 |
56 |
15 |
9900 |
289.7 |
0.3 |
0.475 |
2 |
0 |
0 |
0.001 |
| Average: |
294.4 |
-0.2 |
0.419 |
2 |
0 |
0 |
0.001 |
| 4 |
5 |
|
B |
28 |
7 |
9900 |
x |
B |
-x-1/2,y-1/2,-z+1 |
4_446 |
35 |
14 |
9900 |
267.1 |
-0.1 |
0.550 |
0 |
4 |
0 |
0.000 |
6 |
|
A |
28 |
10 |
9742 |
x |
A |
-x-1/2,y-1/2,-z |
4_445 |
23 |
7 |
9742 |
230.2 |
-1.7 |
0.418 |
0 |
2 |
0 |
0.000 |
| Average: |
248.7 |
-0.9 |
0.484 |
0 |
3 |
0 |
0.000 |
| 5 |
7 |
|
B |
25 |
7 |
9900 |
◊ |
A |
x-1/2,y+1/2,z |
3_455 |
24 |
10 |
9742 |
189.8 |
-0.1 |
0.607 |
0 |
0 |
0 |
0.000 |
8 |
|
A |
20 |
6 |
9742 |
◊ |
B |
x-1/2,y-1/2,z-1 |
3_444 |
14 |
6 |
9900 |
144.8 |
0.9 |
0.725 |
0 |
0 |
0 |
0.000 |
| Average: |
167.3 |
0.4 |
0.666 |
0 |
0 |
0 |
0.000 |
| 6 |
9 |
|
B |
20 |
5 |
9900 |
◊ |
A |
-x-1,y,-z |
2_455 |
29 |
8 |
9742 |
146.6 |
0.8 |
0.716 |
0 |
0 |
0 |
0.000 |
| 7 |
10 |
|
A |
15 |
5 |
9742 |
◊ |
B |
x,y,z-1 |
1_554 |
16 |
6 |
9900 |
127.2 |
-1.5 |
0.330 |
0 |
0 |
0 |
0.000 |
| 8 |
11 |
|
A |
7 |
2 |
9742 |
◊ |
B |
-x-1/2,y-1/2,-z |
4_445 |
11 |
5 |
9900 |
72.9 |
2.1 |
0.834 |
2 |
0 |
0 |
0.000 |
12 |
|
A |
7 |
4 |
9742 |
◊ |
B |
-x-1/2,y-1/2,-z+1 |
4_446 |
10 |
2 |
9900 |
68.6 |
0.1 |
0.624 |
0 |
0 |
0 |
0.000 |
| Average: |
70.8 |
1.1 |
0.729 |
1 |
0 |
0 |
0.000 |
| 9 |
13 |
|
[IOD]A:408 |
1 |
1 |
144 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
9742 |
72.7 |
-0.3 |
0.657 |
0 |
0 |
0 |
0.000 |
14 |
|
[IOD]B:408 |
1 |
1 |
144 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
9900 |
69.9 |
-0.2 |
0.661 |
0 |
0 |
0 |
0.000 |
| Average: |
71.3 |
-0.3 |
0.659 |
0 |
0 |
0 |
0.000 |
| 10 |
15 |
|
A |
4 |
3 |
9742 |
◊ |
A |
-x-1,y,-z |
2_455 |
4 |
3 |
9742 |
49.7 |
-0.4 |
0.421 |
0 |
0 |
0 |
0.000 |
| 11 |
16 |
|
B |
3 |
2 |
9900 |
◊ |
B |
-x-1,y,-z |
2_455 |
3 |
2 |
9900 |
43.6 |
-0.3 |
0.391 |
0 |
0 |
0 |
0.000 |
| 12 |
17 |
|
[CL]A:406 |
1 |
1 |
125 |
◊ |
A |
-x-1/2,y-1/2,-z |
4_445 |
8 |
4 |
9742 |
42.1 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.000 |
18 |
|
B |
9 |
4 |
9900 |
◊ |
[CL]B:406 |
-x-1/2,y-1/2,-z+1 |
4_446 |
1 |
1 |
125 |
40.6 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.000 |
19 |
|
[CL]A:405 |
1 |
1 |
125 |
◊ |
A |
-x-1/2,y-1/2,-z |
4_445 |
8 |
4 |
9742 |
36.6 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.000 |
20 |
|
B |
8 |
4 |
9900 |
◊ |
[CL]B:405 |
-x-1/2,y-1/2,-z+1 |
4_446 |
1 |
1 |
125 |
35.8 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
38.8 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.000 |
| 13 |
21 |
|
[IOD]A:408 |
1 |
1 |
144 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
9900 |
36.9 |
0.1 |
0.766 |
0 |
0 |
0 |
0.000 |
22 |
|
[IOD]B:408 |
1 |
1 |
144 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
9742 |
36.4 |
0.1 |
0.770 |
0 |
0 |
0 |
0.000 |
| Average: |
36.7 |
0.1 |
0.768 |
0 |
0 |
0 |
0.000 |
| 14 |
23 |
|
[CL]B:405 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
9900 |
36.9 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.004 |
24 |
|
[CL]A:405 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
9742 |
35.1 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.004 |
| Average: |
36.0 |
-4.4 |
0.000 |
0 |
0 |
0 |
0.004 |
| 15 |
25 |
|
[CL]B:406 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
4 |
3 |
9900 |
32.2 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.004 |
26 |
|
[CL]A:406 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
4 |
3 |
9742 |
30.7 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.004 |
| Average: |
31.5 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.004 |
| 16 |
27 |
|
[ZN]B:402 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
9900 |
32.0 |
-21.8 |
0.000 |
0 |
0 |
0 |
0.020 |
28 |
|
[ZN]A:402 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
10 |
5 |
9742 |
30.0 |
-19.9 |
0.000 |
0 |
0 |
0 |
0.020 |
| Average: |
31.0 |
-20.8 |
0.000 |
0 |
0 |
0 |
0.020 |
| 17 |
29 |
|
[OH]B:404 |
1 |
1 |
99 |
f |
B |
x,y,z |
1_555 |
9 |
5 |
9900 |
31.3 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.002 |
30 |
|
[OH]A:404 |
1 |
1 |
99 |
f |
A |
x,y,z |
1_555 |
9 |
5 |
9742 |
30.4 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.002 |
| Average: |
30.8 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.002 |
| 18 |
31 |
|
[ZN]B:401 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
8 |
4 |
9900 |
30.3 |
-22.4 |
0.000 |
0 |
0 |
0 |
0.021 |
32 |
|
[ZN]A:401 |
1 |
1 |
98 |
f |
A |
x,y,z |
1_555 |
7 |
4 |
9742 |
29.6 |
-21.6 |
0.000 |
0 |
0 |
0 |
0.021 |
| Average: |
29.9 |
-22.0 |
0.000 |
0 |
0 |
0 |
0.021 |
| 19 |
33 |
|
[9O8]A:407 |
7 |
1 |
467 |
f |
[OH]A:404 |
x,y,z |
1_555 |
1 |
1 |
99 |
24.8 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.001 |
34 |
|
[9O8]B:407 |
7 |
1 |
456 |
f |
[OH]B:404 |
x,y,z |
1_555 |
1 |
1 |
99 |
23.0 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.001 |
| Average: |
23.9 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.001 |
| 20 |
35 |
|
[9O8]A:407 |
5 |
1 |
467 |
f |
[ZN]A:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.5 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.009 |
36 |
|
[9O8]B:407 |
5 |
1 |
456 |
f |
[ZN]B:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
23.6 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.009 |
| Average: |
24.1 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.009 |
| 21 |
37 |
|
[ZN]B:403 |
1 |
1 |
98 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
9900 |
24.4 |
-11.3 |
0.000 |
0 |
0 |
0 |
0.000 |
38 |
|
[ZN]A:403 |
1 |
1 |
98 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
9742 |
23.1 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| Average: |
23.8 |
-11.1 |
0.000 |
0 |
0 |
0 |
0.000 |
| 22 |
39 |
|
[ZN]A:403 |
1 |
1 |
98 |
f |
A |
-x-1/2,y-1/2,-z |
4_445 |
9 |
5 |
9742 |
23.8 |
-12.4 |
0.000 |
0 |
0 |
0 |
0.011 |
40 |
|
B |
8 |
4 |
9900 |
f |
[ZN]B:403 |
-x-1/2,y-1/2,-z+1 |
4_446 |
1 |
1 |
98 |
22.9 |
-11.5 |
0.000 |
0 |
0 |
0 |
0.011 |
| Average: |
23.3 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.011 |
| 23 |
41 |
|
[IOD]B:408 |
1 |
1 |
144 |
f |
[9O8]B:407 |
x,y,z |
1_555 |
3 |
1 |
456 |
20.9 |
-0.2 |
0.626 |
0 |
0 |
0 |
0.000 |
42 |
|
[IOD]A:408 |
1 |
1 |
144 |
f |
[9O8]A:407 |
x,y,z |
1_555 |
3 |
1 |
467 |
18.9 |
-0.3 |
0.582 |
0 |
0 |
0 |
0.000 |
| Average: |
19.9 |
-0.2 |
0.604 |
0 |
0 |
0 |
0.000 |
| 24 |
43 |
|
[CL]B:406 |
1 |
1 |
125 |
◊ |
[ZN]B:403 |
x,y,z |
1_555 |
1 |
1 |
98 |
20.8 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.000 |
| 25 |
44 |
|
[CL]A:405 |
1 |
1 |
125 |
◊ |
[ZN]A:403 |
x,y,z |
1_555 |
1 |
1 |
98 |
20.4 |
-10.3 |
0.000 |
0 |
0 |
0 |
0.000 |
| 26 |
45 |
|
[9O8]A:407 |
3 |
1 |
467 |
◊ |
B |
x,y,z |
1_555 |
4 |
3 |
9900 |
19.8 |
-0.4 |
0.426 |
0 |
0 |
0 |
0.000 |
| 27 |
46 |
|
[CL]B:405 |
1 |
1 |
125 |
◊ |
[ZN]B:403 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.4 |
-9.8 |
0.000 |
0 |
0 |
0 |
0.000 |
| 28 |
47 |
|
[CL]A:406 |
1 |
1 |
125 |
◊ |
[ZN]A:403 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.3 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 29 |
48 |
|
[9O8]A:407 |
9 |
1 |
467 |
f |
[ZN]A:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
19.0 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.006 |
49 |
|
[9O8]B:407 |
7 |
1 |
456 |
f |
[ZN]B:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
18.5 |
-6.1 |
0.000 |
0 |
0 |
0 |
0.006 |
| Average: |
18.8 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.006 |
| 30 |
50 |
|
[OH]B:404 |
1 |
1 |
99 |
f |
[ZN]B:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
18.6 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.008 |
| 31 |
51 |
|
[CL]B:406 |
1 |
1 |
125 |
f |
[CL]B:405 |
x,y,z |
1_555 |
1 |
1 |
125 |
18.1 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.003 |
| 32 |
52 |
|
[CL]A:406 |
1 |
1 |
125 |
f |
[CL]A:405 |
x,y,z |
1_555 |
1 |
1 |
125 |
17.4 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.003 |
| 33 |
53 |
|
[OH]A:404 |
1 |
1 |
99 |
f |
[ZN]A:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
16.6 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.007 |
| 34 |
54 |
|
[OH]A:404 |
1 |
1 |
99 |
f |
[ZN]A:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
15.4 |
-7.1 |
0.000 |
0 |
0 |
0 |
0.007 |
| 35 |
55 |
|
[OH]B:404 |
1 |
1 |
99 |
f |
[ZN]B:402 |
x,y,z |
1_555 |
1 |
1 |
98 |
13.9 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.006 |
| 36 |
56 |
|
[9O8]B:407 |
2 |
1 |
456 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
9742 |
11.4 |
-0.2 |
0.490 |
0 |
0 |
0 |
0.000 |
| 37 |
57 |
|
[ZN]A:402 |
1 |
1 |
98 |
f |
[ZN]A:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
8.7 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.006 |
| 38 |
58 |
|
[ZN]B:402 |
1 |
1 |
98 |
f |
[ZN]B:401 |
x,y,z |
1_555 |
1 |
1 |
98 |
7.4 |
-5.9 |
0.000 |
0 |
0 |
0 |
0.005 |
|