| ## |
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 |
66 |
18 |
8306 |
◊ |
A |
x,y,z |
1_555 |
73 |
23 |
8529 |
667.6 |
-1.4 |
0.745 |
8 |
1 |
0 |
0.000 |
2 |
|
B |
77 |
23 |
8324 |
◊ |
C |
x,y-1,z |
1_545 |
65 |
18 |
8188 |
660.7 |
-1.8 |
0.727 |
8 |
1 |
0 |
0.000 |
| Average: |
664.2 |
-1.6 |
0.736 |
8 |
1 |
0 |
0.000 |
| 2 |
3 |
|
G |
67 |
17 |
8224 |
◊ |
F |
x,y-1,z |
1_545 |
70 |
21 |
8066 |
624.6 |
-1.3 |
0.779 |
7 |
0 |
0 |
0.000 |
4 |
|
E |
62 |
16 |
8195 |
◊ |
D |
x,y,z |
1_555 |
62 |
19 |
8057 |
608.9 |
-0.8 |
0.776 |
7 |
0 |
0 |
0.000 |
| Average: |
616.8 |
-1.1 |
0.777 |
7 |
0 |
0 |
0.000 |
| 3 |
5 |
|
E |
53 |
15 |
8195 |
◊ |
B |
x,y,z |
1_555 |
57 |
18 |
8324 |
461.6 |
-3.7 |
0.512 |
4 |
0 |
0 |
0.000 |
6 |
|
A |
54 |
18 |
8529 |
◊ |
G |
x-1,y,z |
1_455 |
51 |
16 |
8224 |
456.5 |
-2.2 |
0.650 |
4 |
0 |
0 |
0.000 |
7 |
|
H |
52 |
17 |
8306 |
◊ |
F |
x,y,z |
1_555 |
55 |
17 |
8066 |
455.8 |
-3.9 |
0.534 |
4 |
0 |
0 |
0.000 |
8 |
|
C |
50 |
15 |
8188 |
◊ |
D |
x-1,y,z |
1_455 |
53 |
16 |
8057 |
445.1 |
-3.7 |
0.521 |
4 |
0 |
0 |
0.000 |
| Average: |
454.7 |
-3.4 |
0.554 |
4 |
0 |
0 |
0.000 |
| 4 |
9 |
|
H |
48 |
16 |
8306 |
◊ |
G |
x,y,z |
1_555 |
47 |
19 |
8224 |
417.5 |
0.9 |
0.829 |
7 |
1 |
0 |
0.000 |
10 |
|
C |
38 |
15 |
8188 |
◊ |
E |
x-1,y+1,z |
1_465 |
42 |
14 |
8195 |
361.3 |
1.8 |
0.841 |
4 |
0 |
0 |
0.000 |
| Average: |
389.4 |
1.4 |
0.835 |
6 |
1 |
0 |
0.000 |
| 5 |
11 |
|
H |
25 |
10 |
8306 |
◊ |
G |
x-1,y+1,z |
1_465 |
33 |
13 |
8224 |
284.4 |
3.1 |
0.933 |
7 |
2 |
0 |
0.000 |
12 |
|
E |
26 |
11 |
8195 |
◊ |
C |
x,y,z |
1_555 |
25 |
9 |
8188 |
240.1 |
0.3 |
0.769 |
2 |
0 |
0 |
0.000 |
| Average: |
262.3 |
1.7 |
0.851 |
5 |
1 |
0 |
0.000 |
| 6 |
13 |
|
J |
13 |
2 |
388 |
◊ |
B |
x,y,z |
1_555 |
38 |
13 |
8324 |
228.0 |
-2.4 |
0.718 |
3 |
0 |
0 |
0.000 |
14 |
|
T |
13 |
2 |
386 |
◊ |
D |
x,y,z |
1_555 |
36 |
13 |
8057 |
223.2 |
-3.0 |
0.685 |
3 |
0 |
0 |
0.000 |
| Average: |
225.6 |
-2.7 |
0.701 |
3 |
0 |
0 |
0.000 |
| 7 |
15 |
|
M |
13 |
2 |
390 |
◊ |
A |
x,y,z |
1_555 |
37 |
13 |
8529 |
225.2 |
-3.1 |
0.666 |
3 |
0 |
0 |
0.000 |
| 8 |
16 |
|
O |
13 |
2 |
384 |
◊ |
F |
x,y,z |
1_555 |
38 |
13 |
8066 |
222.1 |
-3.0 |
0.680 |
3 |
0 |
0 |
0.000 |
17 |
|
N |
13 |
2 |
387 |
◊ |
E |
x,y,z |
1_555 |
34 |
12 |
8195 |
185.9 |
-2.2 |
0.682 |
3 |
0 |
0 |
0.000 |
| Average: |
204.0 |
-2.6 |
0.681 |
3 |
0 |
0 |
0.000 |
| 9 |
18 |
|
H |
33 |
11 |
8306 |
◊ |
D |
x-1,y,z |
1_455 |
19 |
7 |
8057 |
213.7 |
-1.2 |
0.616 |
4 |
1 |
0 |
0.000 |
19 |
|
C |
32 |
10 |
8188 |
◊ |
F |
x,y,z-1 |
1_554 |
19 |
6 |
8066 |
212.2 |
-0.9 |
0.656 |
5 |
1 |
0 |
0.000 |
20 |
|
A |
17 |
6 |
8529 |
◊ |
E |
x-1,y,z+1 |
1_456 |
31 |
10 |
8195 |
211.6 |
-0.6 |
0.682 |
5 |
2 |
0 |
0.000 |
21 |
|
G |
34 |
10 |
8224 |
◊ |
B |
x,y,z |
1_555 |
17 |
6 |
8324 |
206.3 |
-0.1 |
0.729 |
5 |
2 |
0 |
0.000 |
| Average: |
211.0 |
-0.7 |
0.671 |
5 |
2 |
0 |
0.000 |
| 10 |
22 |
|
Q |
13 |
2 |
386 |
◊ |
H |
x,y,z |
1_555 |
33 |
12 |
8306 |
191.7 |
-2.3 |
0.679 |
3 |
0 |
0 |
0.000 |
| 11 |
23 |
|
[1HB]J:4 |
11 |
1 |
347 |
cf |
B |
x,y,z |
1_555 |
32 |
15 |
8324 |
191.3 |
-3.7 |
0.396 |
4 |
0 |
0 |
0.115 |
24 |
|
[1HB]O:4 |
11 |
1 |
345 |
cf |
F |
x,y,z |
1_555 |
32 |
14 |
8066 |
191.3 |
-3.5 |
0.440 |
4 |
0 |
0 |
0.115 |
25 |
|
[1HB]T:4 |
11 |
1 |
344 |
cf |
D |
x,y,z |
1_555 |
34 |
15 |
8057 |
191.1 |
-3.7 |
0.426 |
5 |
0 |
0 |
0.115 |
26 |
|
[1HB]M:4 |
11 |
1 |
343 |
cf |
A |
x,y,z |
1_555 |
31 |
15 |
8529 |
188.8 |
-3.6 |
0.404 |
4 |
0 |
0 |
0.115 |
27 |
|
[1HB]Q:4 |
11 |
1 |
342 |
cf |
H |
x,y,z |
1_555 |
30 |
13 |
8306 |
172.3 |
-3.2 |
0.437 |
4 |
0 |
0 |
0.115 |
28 |
|
[1HB]S:4 |
11 |
1 |
343 |
cf |
C |
x,y,z |
1_555 |
28 |
13 |
8188 |
172.2 |
-3.3 |
0.397 |
4 |
0 |
0 |
0.115 |
29 |
|
[1HB]P:4 |
11 |
1 |
347 |
cf |
G |
x,y,z |
1_555 |
32 |
13 |
8224 |
171.2 |
-2.7 |
0.532 |
4 |
0 |
0 |
0.115 |
30 |
|
[1HB]N:4 |
11 |
1 |
346 |
cf |
E |
x,y,z |
1_555 |
31 |
13 |
8195 |
169.4 |
-2.8 |
0.518 |
4 |
0 |
0 |
0.115 |
| Average: |
181.0 |
-3.3 |
0.444 |
4 |
0 |
0 |
0.115 |
| 12 |
31 |
|
S |
13 |
2 |
390 |
◊ |
C |
x,y,z |
1_555 |
35 |
12 |
8188 |
190.0 |
-2.2 |
0.679 |
3 |
0 |
0 |
0.000 |
| 13 |
32 |
|
E |
21 |
6 |
8195 |
◊ |
D |
x,y-1,z |
1_545 |
21 |
5 |
8057 |
189.1 |
-1.1 |
0.562 |
2 |
0 |
0 |
0.000 |
33 |
|
G |
20 |
6 |
8224 |
◊ |
F |
x,y,z |
1_555 |
21 |
5 |
8066 |
185.2 |
-1.3 |
0.521 |
1 |
0 |
0 |
0.000 |
| Average: |
187.2 |
-1.2 |
0.541 |
2 |
0 |
0 |
0.000 |
| 14 |
34 |
|
P |
13 |
2 |
388 |
◊ |
G |
x,y,z |
1_555 |
34 |
12 |
8224 |
186.0 |
-2.1 |
0.686 |
3 |
0 |
0 |
0.000 |
| 15 |
35 |
|
C |
19 |
6 |
8188 |
◊ |
B |
x,y,z |
1_555 |
21 |
6 |
8324 |
178.2 |
-2.1 |
0.419 |
0 |
0 |
0 |
0.000 |
36 |
|
A |
20 |
6 |
8529 |
◊ |
H |
x,y-1,z |
1_545 |
19 |
6 |
8306 |
178.0 |
-1.9 |
0.433 |
0 |
0 |
0 |
0.000 |
| Average: |
178.1 |
-2.0 |
0.426 |
0 |
0 |
0 |
0.000 |
| 16 |
37 |
|
[PHQ]J:1 |
10 |
1 |
298 |
◊ |
B |
x,y,z |
1_555 |
28 |
11 |
8324 |
176.7 |
5.4 |
0.149 |
0 |
0 |
0 |
0.000 |
| 17 |
38 |
|
[PHQ]M:1 |
10 |
1 |
297 |
◊ |
A |
x,y,z |
1_555 |
27 |
11 |
8529 |
171.6 |
5.1 |
0.179 |
0 |
0 |
0 |
0.000 |
| 18 |
39 |
|
[PHQ]T:1 |
10 |
1 |
299 |
◊ |
D |
x,y,z |
1_555 |
26 |
11 |
8057 |
166.7 |
4.8 |
0.128 |
0 |
0 |
0 |
0.000 |
| 19 |
40 |
|
[PHQ]O:1 |
10 |
1 |
293 |
◊ |
F |
x,y,z |
1_555 |
23 |
10 |
8066 |
160.1 |
4.1 |
0.138 |
0 |
0 |
0 |
0.000 |
| 20 |
41 |
|
[PHQ]S:1 |
10 |
1 |
299 |
◊ |
C |
x,y,z |
1_555 |
23 |
11 |
8188 |
156.2 |
4.5 |
0.112 |
0 |
0 |
0 |
0.000 |
42 |
|
[PHQ]N:1 |
10 |
1 |
297 |
◊ |
E |
x,y,z |
1_555 |
22 |
10 |
8195 |
144.6 |
3.9 |
0.091 |
0 |
0 |
0 |
0.000 |
| Average: |
150.4 |
4.2 |
0.101 |
0 |
0 |
0 |
0.000 |
| 21 |
43 |
|
[PHQ]Q:1 |
10 |
1 |
299 |
◊ |
H |
x,y,z |
1_555 |
26 |
11 |
8306 |
153.5 |
4.0 |
0.068 |
0 |
0 |
0 |
0.000 |
| 22 |
44 |
|
[PHQ]P:1 |
9 |
1 |
300 |
◊ |
G |
x,y,z |
1_555 |
21 |
11 |
8224 |
150.4 |
4.3 |
0.140 |
0 |
0 |
0 |
0.000 |
| 23 |
45 |
|
C |
12 |
3 |
8188 |
◊ |
A |
x,y,z-1 |
1_554 |
11 |
4 |
8529 |
109.8 |
0.8 |
0.759 |
1 |
0 |
0 |
0.000 |
46 |
|
B |
12 |
4 |
8324 |
◊ |
H |
x,y-1,z |
1_545 |
12 |
3 |
8306 |
108.0 |
1.0 |
0.789 |
1 |
0 |
0 |
0.000 |
| Average: |
108.9 |
0.9 |
0.774 |
1 |
0 |
0 |
0.000 |
| 24 |
47 |
|
G |
9 |
3 |
8224 |
◊ |
D |
x,y,z |
1_555 |
12 |
4 |
8057 |
104.7 |
0.5 |
0.737 |
1 |
0 |
0 |
0.000 |
48 |
|
E |
9 |
3 |
8195 |
◊ |
F |
x,y-1,z-1 |
1_544 |
11 |
4 |
8066 |
96.7 |
0.1 |
0.662 |
0 |
0 |
0 |
0.000 |
| Average: |
100.7 |
0.3 |
0.700 |
1 |
0 |
0 |
0.000 |
| 25 |
49 |
|
C |
15 |
6 |
8188 |
◊ |
[DMS]D:201 |
x-1,y,z |
1_455 |
4 |
1 |
214 |
90.4 |
1.5 |
0.466 |
0 |
0 |
0 |
0.000 |
50 |
|
[DMS]A:201 |
4 |
1 |
213 |
◊ |
G |
x-1,y,z |
1_455 |
15 |
6 |
8224 |
89.5 |
1.5 |
0.472 |
0 |
0 |
0 |
0.000 |
51 |
|
[DMS]H:201 |
4 |
1 |
214 |
◊ |
H |
x,y,z |
1_555 |
15 |
6 |
8306 |
88.9 |
1.6 |
0.483 |
0 |
0 |
0 |
0.000 |
| Average: |
89.6 |
1.6 |
0.474 |
0 |
0 |
0 |
0.000 |
| 26 |
52 |
|
[DMS]B:201 |
4 |
1 |
212 |
f |
B |
x,y,z |
1_555 |
16 |
6 |
8324 |
89.2 |
0.7 |
0.363 |
0 |
0 |
0 |
0.000 |
| 27 |
53 |
|
B |
12 |
6 |
8324 |
◊ |
E |
x-1,y,z |
1_455 |
15 |
6 |
8195 |
88.6 |
-1.7 |
0.399 |
0 |
0 |
0 |
0.000 |
54 |
|
G |
15 |
6 |
8224 |
◊ |
A |
x,y,z |
1_555 |
12 |
6 |
8529 |
85.7 |
-1.6 |
0.430 |
0 |
0 |
0 |
0.000 |
| Average: |
87.2 |
-1.6 |
0.414 |
0 |
0 |
0 |
0.000 |
| 28 |
55 |
|
[DMS]H:201 |
4 |
1 |
214 |
f |
F |
x,y,z |
1_555 |
16 |
6 |
8066 |
88.2 |
0.7 |
0.351 |
0 |
0 |
0 |
0.000 |
56 |
|
[DMS]D:201 |
4 |
1 |
214 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
8057 |
87.8 |
0.7 |
0.347 |
0 |
0 |
0 |
0.000 |
57 |
|
[DMS]A:201 |
4 |
1 |
213 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
8529 |
87.6 |
0.7 |
0.338 |
0 |
0 |
0 |
0.000 |
| Average: |
87.9 |
0.7 |
0.345 |
0 |
0 |
0 |
0.000 |
| 29 |
58 |
|
[DMS]B:201 |
4 |
1 |
212 |
◊ |
E |
x,y,z |
1_555 |
14 |
6 |
8195 |
88.2 |
2.2 |
0.482 |
0 |
0 |
0 |
0.000 |
| 30 |
59 |
|
H |
13 |
6 |
8306 |
◊ |
F |
x-1,y,z |
1_455 |
14 |
5 |
8066 |
85.4 |
-1.0 |
0.547 |
0 |
0 |
0 |
0.000 |
60 |
|
D |
15 |
5 |
8057 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
8188 |
84.1 |
-0.7 |
0.570 |
0 |
0 |
0 |
0.000 |
| Average: |
84.7 |
-0.9 |
0.558 |
0 |
0 |
0 |
0.000 |
| 31 |
61 |
|
B |
11 |
4 |
8324 |
◊ |
D |
x-1,y,z |
1_455 |
13 |
7 |
8057 |
80.1 |
0.0 |
0.642 |
0 |
0 |
0 |
0.000 |
62 |
|
A |
7 |
3 |
8529 |
◊ |
F |
x,y-1,z |
1_545 |
11 |
7 |
8066 |
75.2 |
-0.1 |
0.614 |
0 |
0 |
0 |
0.000 |
| Average: |
77.7 |
-0.0 |
0.628 |
0 |
0 |
0 |
0.000 |
| 32 |
63 |
|
[1HB]T:4 |
6 |
1 |
344 |
c |
T |
x,y,z |
1_555 |
7 |
2 |
386 |
76.8 |
-0.7 |
0.824 |
1 |
0 |
0 |
0.000 |
64 |
|
[1HB]J:4 |
6 |
1 |
347 |
c |
J |
x,y,z |
1_555 |
7 |
2 |
388 |
76.5 |
-0.7 |
0.814 |
1 |
0 |
0 |
0.000 |
| Average: |
76.6 |
-0.7 |
0.819 |
1 |
0 |
0 |
0.000 |
| 33 |
65 |
|
[1HB]M:4 |
5 |
1 |
343 |
c |
M |
x,y,z |
1_555 |
7 |
2 |
390 |
75.9 |
-0.7 |
0.802 |
1 |
0 |
0 |
0.000 |
| 34 |
66 |
|
[1HB]O:4 |
6 |
1 |
345 |
c |
O |
x,y,z |
1_555 |
7 |
2 |
384 |
75.8 |
-0.6 |
0.810 |
1 |
0 |
0 |
0.000 |
67 |
|
[1HB]N:4 |
6 |
1 |
346 |
c |
N |
x,y,z |
1_555 |
6 |
2 |
387 |
69.0 |
-0.7 |
0.784 |
1 |
0 |
0 |
0.000 |
| Average: |
72.4 |
-0.7 |
0.797 |
1 |
0 |
0 |
0.000 |
| 35 |
68 |
|
[1HB]P:4 |
6 |
1 |
347 |
c |
P |
x,y,z |
1_555 |
7 |
2 |
388 |
67.3 |
-0.6 |
0.787 |
1 |
0 |
0 |
0.000 |
| 36 |
69 |
|
[1HB]S:4 |
6 |
1 |
343 |
c |
S |
x,y,z |
1_555 |
6 |
2 |
390 |
66.8 |
-0.6 |
0.781 |
1 |
0 |
0 |
0.000 |
| 37 |
70 |
|
[1HB]Q:4 |
6 |
1 |
342 |
c |
Q |
x,y,z |
1_555 |
8 |
2 |
386 |
66.0 |
-0.6 |
0.833 |
1 |
0 |
0 |
0.000 |
| 38 |
71 |
|
P |
7 |
2 |
388 |
◊ |
F |
x,y-1,z |
1_545 |
12 |
5 |
8066 |
63.6 |
-1.4 |
0.518 |
0 |
0 |
0 |
0.000 |
| 39 |
72 |
|
N |
7 |
2 |
387 |
◊ |
D |
x,y,z |
1_555 |
11 |
5 |
8057 |
61.1 |
-1.4 |
0.505 |
0 |
0 |
0 |
0.000 |
| 40 |
73 |
|
Q |
7 |
2 |
386 |
◊ |
A |
x,y,z |
1_555 |
9 |
4 |
8529 |
53.8 |
-1.2 |
0.488 |
0 |
0 |
0 |
0.000 |
| 41 |
74 |
|
B |
9 |
4 |
8324 |
◊ |
S |
x,y-1,z |
1_545 |
7 |
2 |
390 |
53.0 |
-1.2 |
0.478 |
0 |
0 |
0 |
0.000 |
| 42 |
75 |
|
[PHQ]S:1 |
5 |
1 |
299 |
cf |
S |
x,y,z |
1_555 |
4 |
1 |
390 |
52.8 |
1.8 |
0.063 |
0 |
0 |
0 |
0.000 |
| 43 |
76 |
|
[PHQ]P:1 |
3 |
1 |
300 |
cf |
P |
x,y,z |
1_555 |
5 |
2 |
388 |
51.2 |
1.7 |
0.307 |
0 |
0 |
0 |
0.000 |
| 44 |
77 |
|
[PHQ]N:1 |
4 |
1 |
297 |
cf |
N |
x,y,z |
1_555 |
5 |
2 |
387 |
51.1 |
1.8 |
0.213 |
0 |
0 |
0 |
0.000 |
| 45 |
78 |
|
[PHQ]Q:1 |
4 |
1 |
299 |
cf |
Q |
x,y,z |
1_555 |
4 |
1 |
386 |
50.9 |
1.8 |
0.143 |
0 |
0 |
0 |
0.000 |
| 46 |
79 |
|
[PHQ]O:1 |
4 |
1 |
293 |
cf |
O |
x,y,z |
1_555 |
5 |
1 |
384 |
50.7 |
1.8 |
0.206 |
0 |
0 |
0 |
0.000 |
| 47 |
80 |
|
[PHQ]M:1 |
4 |
1 |
297 |
cf |
M |
x,y,z |
1_555 |
4 |
1 |
390 |
50.6 |
1.8 |
0.204 |
0 |
0 |
0 |
0.000 |
| 48 |
81 |
|
[PHQ]T:1 |
4 |
1 |
299 |
cf |
T |
x,y,z |
1_555 |
5 |
1 |
386 |
50.5 |
1.8 |
0.152 |
0 |
0 |
0 |
0.000 |
| 49 |
82 |
|
[PHQ]J:1 |
4 |
1 |
298 |
cf |
J |
x,y,z |
1_555 |
4 |
1 |
388 |
49.7 |
1.8 |
0.157 |
0 |
0 |
0 |
0.000 |
| 50 |
83 |
|
[1HB]P:4 |
4 |
1 |
347 |
◊ |
F |
x,y-1,z |
1_545 |
4 |
2 |
8066 |
40.6 |
0.7 |
0.856 |
1 |
0 |
0 |
0.000 |
84 |
|
[1HB]N:4 |
4 |
1 |
346 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
8057 |
39.7 |
0.7 |
0.854 |
1 |
0 |
0 |
0.000 |
| Average: |
40.1 |
0.7 |
0.855 |
1 |
0 |
0 |
0.000 |
| 51 |
85 |
|
B |
3 |
2 |
8324 |
◊ |
[1HB]S:4 |
x,y-1,z |
1_545 |
4 |
1 |
343 |
39.2 |
0.7 |
0.866 |
1 |
0 |
0 |
0.000 |
86 |
|
[1HB]Q:4 |
4 |
1 |
342 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
8529 |
39.2 |
0.8 |
0.878 |
1 |
0 |
0 |
0.000 |
| Average: |
39.2 |
0.7 |
0.872 |
1 |
0 |
0 |
0.000 |
| 52 |
87 |
|
[1HB]Q:4 |
1 |
1 |
342 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
8224 |
3.0 |
-0.1 |
0.511 |
0 |
0 |
0 |
0.000 |
88 |
|
[1HB]S:4 |
1 |
1 |
343 |
◊ |
E |
x-1,y+1,z |
1_465 |
1 |
1 |
8195 |
2.9 |
-0.1 |
0.509 |
0 |
0 |
0 |
0.000 |
| Average: |
2.9 |
-0.1 |
0.510 |
0 |
0 |
0 |
0.000 |
| 53 |
89 |
|
B |
1 |
1 |
8324 |
◊ |
D |
x,y-1,z |
1_545 |
1 |
1 |
8057 |
1.6 |
0.0 |
0.600 |
0 |
0 |
0 |
0.000 |
90 |
|
A |
1 |
1 |
8529 |
◊ |
F |
x-1,y,z |
1_455 |
1 |
1 |
8066 |
1.3 |
0.0 |
0.603 |
0 |
0 |
0 |
0.000 |
| Average: |
1.4 |
0.0 |
0.601 |
0 |
0 |
0 |
0.000 |
|