| ## |
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 |
|
H |
235 |
55 |
7290 |
◊ |
G |
x,y,z |
1_555 |
257 |
61 |
8416 |
2485.1 |
-40.6 |
0.032 |
23 |
2 |
0 |
0.408 |
2 |
|
D |
230 |
52 |
7233 |
◊ |
C |
x,y,z |
1_555 |
264 |
59 |
8071 |
2434.2 |
-36.3 |
0.082 |
23 |
8 |
0 |
0.408 |
| Average: |
2459.6 |
-38.4 |
0.057 |
23 |
5 |
0 |
0.408 |
| 2 |
3 |
|
B |
243 |
60 |
7687 |
◊ |
A |
x,y,z |
1_555 |
259 |
60 |
8567 |
2461.7 |
-42.5 |
0.046 |
20 |
5 |
0 |
0.606 |
4 |
|
F |
258 |
60 |
7834 |
◊ |
E |
x,y,z |
1_555 |
244 |
60 |
8202 |
2455.0 |
-44.4 |
0.022 |
19 |
4 |
0 |
0.606 |
| Average: |
2458.4 |
-43.4 |
0.034 |
20 |
5 |
0 |
0.606 |
| 3 |
5 |
|
G |
66 |
21 |
8416 |
◊ |
A |
x,y,z |
1_555 |
60 |
17 |
8567 |
702.1 |
-8.8 |
0.219 |
6 |
0 |
0 |
0.171 |
6 |
|
C |
60 |
19 |
8071 |
◊ |
E |
x,y,z |
1_555 |
60 |
16 |
8202 |
662.6 |
-8.9 |
0.227 |
6 |
0 |
0 |
0.171 |
| Average: |
682.3 |
-8.9 |
0.223 |
6 |
0 |
0 |
0.171 |
| 4 |
7 |
|
D |
56 |
14 |
7233 |
◊ |
B |
x,y,z |
1_555 |
60 |
16 |
7687 |
585.0 |
-5.1 |
0.500 |
10 |
2 |
0 |
0.052 |
8 |
|
H |
55 |
15 |
7290 |
◊ |
F |
x,y,z |
1_555 |
62 |
14 |
7834 |
546.0 |
-3.1 |
0.596 |
6 |
2 |
0 |
0.052 |
| Average: |
565.5 |
-4.1 |
0.548 |
8 |
2 |
0 |
0.052 |
| 5 |
9 |
|
G |
56 |
13 |
8416 |
◊ |
C |
x,y,z |
1_555 |
54 |
14 |
8071 |
574.8 |
-11.6 |
0.118 |
1 |
2 |
0 |
0.155 |
| 6 |
10 |
|
D |
47 |
14 |
7233 |
◊ |
A |
x-y+1,x,z-1/6 |
2_654 |
43 |
14 |
8567 |
391.9 |
-0.6 |
0.697 |
3 |
1 |
0 |
0.025 |
| 7 |
11 |
|
D |
46 |
12 |
7233 |
◊ |
E |
x,y,z |
1_555 |
42 |
14 |
8202 |
379.1 |
-3.5 |
0.383 |
6 |
0 |
0 |
0.047 |
12 |
|
H |
46 |
12 |
7290 |
◊ |
A |
x,y,z |
1_555 |
41 |
14 |
8567 |
374.5 |
-4.0 |
0.350 |
6 |
0 |
0 |
0.047 |
| Average: |
376.8 |
-3.7 |
0.367 |
6 |
0 |
0 |
0.047 |
| 8 |
13 |
|
G |
35 |
10 |
8416 |
◊ |
E |
-y+1,x-y+1,z-1/3 |
3_664 |
41 |
12 |
8202 |
366.0 |
1.1 |
0.789 |
7 |
9 |
0 |
0.000 |
| 9 |
14 |
|
H |
37 |
14 |
7290 |
◊ |
F |
-y+1,x-y+1,z-1/3 |
3_664 |
32 |
9 |
7834 |
361.7 |
3.8 |
0.877 |
6 |
4 |
0 |
0.000 |
| 10 |
15 |
|
H |
43 |
14 |
7290 |
◊ |
B |
x,y,z |
1_555 |
42 |
11 |
7687 |
359.9 |
-1.1 |
0.644 |
2 |
0 |
0 |
0.038 |
16 |
|
D |
38 |
11 |
7233 |
◊ |
F |
x,y,z |
1_555 |
36 |
10 |
7834 |
288.1 |
-4.0 |
0.419 |
2 |
0 |
0 |
0.038 |
| Average: |
324.0 |
-2.6 |
0.531 |
2 |
0 |
0 |
0.038 |
| 11 |
17 |
|
G |
31 |
10 |
8416 |
◊ |
F |
-y+1,x-y+1,z-1/3 |
3_664 |
37 |
10 |
7834 |
303.5 |
1.8 |
0.784 |
4 |
4 |
0 |
0.000 |
| 12 |
18 |
|
F |
17 |
4 |
7834 |
◊ |
B |
x,y,z |
1_555 |
19 |
4 |
7687 |
189.4 |
0.5 |
0.718 |
2 |
0 |
0 |
0.001 |
| 13 |
19 |
|
C |
17 |
6 |
8071 |
◊ |
A |
x-y+1,x,z-1/6 |
2_654 |
21 |
4 |
8567 |
178.6 |
2.2 |
0.818 |
0 |
0 |
0 |
0.000 |
| 14 |
20 |
|
G |
21 |
4 |
8416 |
◊ |
H |
-y+1,x-y+1,z-1/3 |
3_664 |
19 |
9 |
7290 |
149.5 |
0.4 |
0.712 |
2 |
4 |
0 |
0.000 |
| 15 |
21 |
|
D |
13 |
5 |
7233 |
◊ |
B |
x-y+1,x,z-1/6 |
2_654 |
13 |
4 |
7687 |
130.3 |
-1.6 |
0.471 |
1 |
0 |
0 |
0.008 |
| 16 |
22 |
|
E |
16 |
4 |
8202 |
◊ |
A |
x,y,z |
1_555 |
16 |
4 |
8567 |
108.7 |
0.2 |
0.695 |
0 |
0 |
0 |
0.000 |
| 17 |
23 |
|
[PO4]A:501 |
4 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
7 |
3 |
8567 |
78.3 |
-3.8 |
0.855 |
7 |
0 |
0 |
0.083 |
| 18 |
24 |
|
[PO4]E:503 |
5 |
1 |
188 |
f |
E |
x,y,z |
1_555 |
9 |
3 |
8202 |
76.7 |
-3.7 |
0.911 |
5 |
0 |
0 |
0.087 |
| 19 |
25 |
|
[PO4]C:505 |
4 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
7 |
3 |
8071 |
75.2 |
-3.9 |
0.814 |
3 |
0 |
0 |
0.077 |
| 20 |
26 |
|
B |
9 |
3 |
7687 |
◊ |
E |
x,y,z |
1_555 |
8 |
3 |
8202 |
74.4 |
-0.2 |
0.654 |
0 |
0 |
0 |
0.001 |
27 |
|
F |
5 |
2 |
7834 |
◊ |
A |
x,y,z |
1_555 |
9 |
3 |
8567 |
45.9 |
-0.6 |
0.540 |
0 |
0 |
0 |
0.001 |
| Average: |
60.1 |
-0.4 |
0.597 |
0 |
0 |
0 |
0.001 |
| 21 |
28 |
|
[CL]H:610 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
9 |
5 |
7290 |
69.2 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.108 |
29 |
|
[CL]D:603 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
11 |
6 |
7233 |
65.9 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.108 |
| Average: |
67.5 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.108 |
| 22 |
30 |
|
[CL]A:613 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
15 |
7 |
8567 |
68.2 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.111 |
| 23 |
31 |
|
[CL]E:621 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
13 |
6 |
8202 |
68.1 |
-10.4 |
0.000 |
0 |
0 |
0 |
0.154 |
| 24 |
32 |
|
[CL]C:619 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
8071 |
66.4 |
-10.2 |
0.000 |
0 |
0 |
0 |
0.151 |
| 25 |
33 |
|
[CL]G:608 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
10 |
4 |
8416 |
62.2 |
-9.5 |
0.000 |
0 |
0 |
0 |
0.227 |
34 |
|
[CL]C:607 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
8071 |
57.2 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.227 |
| Average: |
59.7 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.227 |
| 26 |
35 |
|
[CL]G:611 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
8 |
4 |
8416 |
61.8 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.109 |
| 27 |
36 |
|
[CL]G:601 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
10 |
5 |
8416 |
61.8 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.104 |
| 28 |
37 |
|
[CL]C:615 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
8 |
3 |
8071 |
59.3 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.213 |
38 |
|
[CL]G:609 |
1 |
1 |
125 |
f |
G |
x,y,z |
1_555 |
7 |
3 |
8416 |
57.3 |
-8.4 |
0.000 |
0 |
0 |
0 |
0.213 |
| Average: |
58.3 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.213 |
| 29 |
39 |
|
[CL]D:617 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
12 |
5 |
7233 |
57.4 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.079 |
40 |
|
[CL]H:605 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
12 |
4 |
7290 |
56.2 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.079 |
| Average: |
56.8 |
-6.7 |
0.000 |
0 |
0 |
0 |
0.079 |
| 30 |
41 |
|
[PO4]B:502 |
4 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
7 |
3 |
7687 |
57.4 |
-3.4 |
0.766 |
3 |
0 |
0 |
0.043 |
| 31 |
42 |
|
[CL]A:620 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
13 |
4 |
8567 |
56.4 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.091 |
| 32 |
43 |
|
[CL]H:618 |
1 |
1 |
125 |
f |
H |
x,y,z |
1_555 |
8 |
5 |
7290 |
56.3 |
-7.6 |
0.000 |
0 |
0 |
0 |
0.067 |
44 |
|
D |
8 |
5 |
7233 |
f |
[CL]A:604 |
x-y+1,x,z-1/6 |
2_654 |
1 |
1 |
125 |
44.8 |
-5.6 |
0.000 |
0 |
0 |
0 |
0.067 |
| Average: |
50.6 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.067 |
| 33 |
45 |
|
H |
10 |
5 |
7290 |
f |
[CL]F:616 |
-y+1,x-y+1,z-1/3 |
3_664 |
1 |
1 |
125 |
56.2 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.059 |
| 34 |
46 |
|
[CL]B:614 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
10 |
3 |
7687 |
55.2 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.059 |
| 35 |
47 |
|
[CL]A:604 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
10 |
4 |
8567 |
54.2 |
-6.9 |
0.000 |
0 |
0 |
0 |
0.082 |
| 36 |
48 |
|
[CL]B:614 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
11 |
7 |
7290 |
53.1 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.040 |
| 37 |
49 |
|
[CL]A:622 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
10 |
3 |
8567 |
52.7 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.088 |
| 38 |
50 |
|
[PO4]E:504 |
5 |
1 |
187 |
f |
F |
x,y,z |
1_555 |
6 |
3 |
7834 |
51.6 |
-3.3 |
0.667 |
1 |
0 |
0 |
0.100 |
| 39 |
51 |
|
[PO4]C:505 |
4 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
7233 |
50.6 |
-1.9 |
0.906 |
3 |
0 |
0 |
0.025 |
| 40 |
52 |
|
[PO4]E:504 |
4 |
1 |
187 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
8202 |
50.1 |
-1.2 |
0.958 |
2 |
0 |
0 |
0.024 |
| 41 |
53 |
|
[CL]E:602 |
1 |
1 |
125 |
f |
E |
x,y,z |
1_555 |
8 |
4 |
8202 |
49.2 |
-6.8 |
0.000 |
0 |
0 |
0 |
0.100 |
54 |
|
[CL]A:606 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
8 |
4 |
8567 |
46.0 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.100 |
| Average: |
47.6 |
-6.5 |
0.000 |
0 |
0 |
0 |
0.100 |
| 42 |
55 |
|
[CL]D:612 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
11 |
4 |
8071 |
49.0 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.050 |
| 43 |
56 |
|
[CL]D:612 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
9 |
4 |
7233 |
46.9 |
-6.6 |
0.000 |
0 |
0 |
0 |
0.079 |
| 44 |
57 |
|
H |
6 |
2 |
7290 |
◊ |
E |
-y+1,x-y+1,z-1/3 |
3_664 |
6 |
4 |
8202 |
45.6 |
0.1 |
0.682 |
0 |
0 |
0 |
0.000 |
| 45 |
58 |
|
[CL]E:602 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
7 |
3 |
7834 |
44.5 |
-5.7 |
0.000 |
0 |
0 |
0 |
0.065 |
59 |
|
[CL]A:606 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
7 |
3 |
7687 |
42.4 |
-5.3 |
0.000 |
0 |
0 |
0 |
0.065 |
| Average: |
43.4 |
-5.5 |
0.000 |
0 |
0 |
0 |
0.065 |
| 46 |
60 |
|
D |
5 |
2 |
7233 |
◊ |
[PO4]A:501 |
x-y+1,x,z-1/6 |
2_654 |
4 |
1 |
186 |
42.3 |
-1.2 |
0.922 |
1 |
0 |
0 |
0.020 |
| 47 |
61 |
|
[PO4]B:502 |
4 |
1 |
187 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
8567 |
41.1 |
-1.3 |
0.939 |
3 |
0 |
0 |
0.023 |
| 48 |
62 |
|
[CL]F:616 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
8 |
3 |
7834 |
40.5 |
-2.9 |
0.000 |
0 |
0 |
0 |
0.000 |
| 49 |
63 |
|
C |
6 |
2 |
8071 |
◊ |
A |
x,y,z |
1_555 |
7 |
3 |
8567 |
36.8 |
0.8 |
0.795 |
0 |
0 |
0 |
0.000 |
64 |
|
G |
2 |
2 |
8416 |
◊ |
E |
x,y,z |
1_555 |
5 |
3 |
8202 |
22.8 |
1.1 |
0.848 |
0 |
0 |
0 |
0.000 |
| Average: |
29.8 |
0.9 |
0.822 |
0 |
0 |
0 |
0.000 |
| 50 |
65 |
|
[CL]H:618 |
1 |
1 |
125 |
◊ |
F |
-y+1,x-y+1,z-1/3 |
3_664 |
4 |
1 |
7834 |
35.1 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.000 |
| 51 |
66 |
|
D |
4 |
2 |
7233 |
◊ |
[CL]A:622 |
x-y+1,x,z-1/6 |
2_654 |
1 |
1 |
125 |
34.4 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.048 |
| 52 |
67 |
|
[CL]G:611 |
1 |
1 |
125 |
◊ |
F |
-y+1,x-y+1,z-1/3 |
3_664 |
7 |
2 |
7834 |
31.2 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.001 |
| 53 |
68 |
|
[CL]C:607 |
1 |
1 |
125 |
◊ |
A |
x-y+1,x,z-1/6 |
2_654 |
4 |
1 |
8567 |
30.7 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.012 |
| 54 |
69 |
|
[CL]D:617 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
8071 |
26.9 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.026 |
70 |
|
[CL]H:605 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
4 |
2 |
8416 |
25.4 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.026 |
| Average: |
26.1 |
-3.2 |
0.000 |
0 |
0 |
0 |
0.026 |
| 55 |
71 |
|
[CL]G:601 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
8567 |
26.8 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.029 |
| 56 |
72 |
|
[CL]D:617 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
5 |
2 |
8202 |
26.7 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.021 |
73 |
|
[CL]H:605 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
8567 |
26.0 |
-2.6 |
0.000 |
0 |
0 |
0 |
0.021 |
| Average: |
26.4 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.021 |
| 57 |
74 |
|
[CL]C:619 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
3 |
2 |
7233 |
23.4 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.019 |
| 58 |
75 |
|
[CL]G:609 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
3 |
1 |
7290 |
14.4 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.011 |
76 |
|
[CL]C:615 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
3 |
1 |
7233 |
12.3 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.011 |
| Average: |
13.4 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.011 |
| 59 |
77 |
|
D |
1 |
1 |
7233 |
◊ |
[CL]A:606 |
x-y+1,x,z-1/6 |
2_654 |
1 |
1 |
125 |
14.4 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.019 |
| 60 |
78 |
|
B |
2 |
1 |
7687 |
◊ |
E |
-y+1,x-y+1,z-1/3 |
3_664 |
2 |
1 |
8202 |
13.7 |
0.0 |
0.670 |
0 |
0 |
0 |
0.000 |
| 61 |
79 |
|
G |
4 |
2 |
8416 |
◊ |
[CL]F:616 |
-y+1,x-y+1,z-1/3 |
3_664 |
1 |
1 |
125 |
13.0 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.009 |
| 62 |
80 |
|
[CL]A:622 |
1 |
1 |
125 |
f |
[PO4]A:501 |
x,y,z |
1_555 |
2 |
1 |
186 |
12.7 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.023 |
| 63 |
81 |
|
[CL]G:608 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
7290 |
10.1 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.010 |
82 |
|
[CL]C:607 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
7233 |
9.7 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.010 |
| Average: |
9.9 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.010 |
| 64 |
83 |
|
D |
2 |
1 |
7233 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
8567 |
8.3 |
0.4 |
0.808 |
0 |
0 |
0 |
0.000 |
| 65 |
84 |
|
[CL]A:620 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
8416 |
8.3 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.006 |
| 66 |
85 |
|
[CL]H:610 |
1 |
1 |
125 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
8416 |
7.0 |
-0.8 |
0.000 |
0 |
0 |
0 |
0.007 |
86 |
|
[CL]D:603 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
8071 |
5.2 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.007 |
| Average: |
6.1 |
-0.7 |
0.000 |
0 |
0 |
0 |
0.007 |
| 67 |
87 |
|
[PO4]E:503 |
1 |
1 |
188 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
7834 |
3.7 |
-0.1 |
0.805 |
0 |
0 |
0 |
0.001 |
| 68 |
88 |
|
[PO4]A:501 |
1 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
7687 |
2.7 |
-0.1 |
0.793 |
0 |
0 |
0 |
0.000 |
| 69 |
89 |
|
[CL]G:611 |
1 |
1 |
125 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
7290 |
0.2 |
-0.0 |
0.000 |
0 |
0 |
0 |
0.000 |
|