## |
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 |
|
C |
110 |
31 |
8225 |
◊ |
B |
x,y,z |
1_555 |
112 |
31 |
7871 |
1159.2 |
-8.3 |
0.364 |
12 |
6 |
0 |
0.190 |
2 |
|
G |
110 |
30 |
8206 |
◊ |
F |
x,y,z |
1_555 |
113 |
31 |
7859 |
1158.2 |
-7.8 |
0.404 |
12 |
6 |
0 |
0.190 |
Average: |
1158.7 |
-8.1 |
0.384 |
12 |
6 |
0 |
0.190 |
2 |
3 |
|
H |
121 |
32 |
7936 |
◊ |
E |
x,y,z |
1_555 |
125 |
34 |
8087 |
1155.9 |
-12.4 |
0.389 |
9 |
8 |
0 |
0.388 |
4 |
|
D |
120 |
32 |
7929 |
◊ |
A |
x,y,z |
1_555 |
123 |
34 |
8087 |
1151.4 |
-12.6 |
0.378 |
9 |
8 |
0 |
0.388 |
Average: |
1153.7 |
-12.5 |
0.384 |
9 |
8 |
0 |
0.388 |
3 |
5 |
|
E |
69 |
18 |
8087 |
◊ |
A |
x,y,z |
1_555 |
68 |
18 |
8087 |
641.9 |
-9.2 |
0.273 |
7 |
4 |
0 |
0.258 |
4 |
6 |
|
[HEM]F:201 |
43 |
1 |
832 |
f |
F |
x,y,z |
1_555 |
73 |
25 |
7859 |
632.9 |
-20.5 |
0.405 |
2 |
0 |
0 |
0.280 |
7 |
|
[HEM]B:201 |
43 |
1 |
827 |
f |
B |
x,y,z |
1_555 |
72 |
25 |
7871 |
631.4 |
-20.4 |
0.398 |
2 |
0 |
0 |
0.280 |
Average: |
632.1 |
-20.4 |
0.402 |
2 |
0 |
0 |
0.280 |
5 |
8 |
|
[HEM]C:200 |
43 |
1 |
832 |
f |
C |
x,y,z |
1_555 |
81 |
29 |
8225 |
619.7 |
-20.8 |
0.365 |
2 |
0 |
0 |
0.386 |
9 |
|
[HEM]G:200 |
43 |
1 |
832 |
f |
G |
x,y,z |
1_555 |
78 |
29 |
8206 |
617.2 |
-20.9 |
0.340 |
2 |
0 |
0 |
0.386 |
Average: |
618.5 |
-20.8 |
0.353 |
2 |
0 |
0 |
0.386 |
6 |
10 |
|
[HEM]E:200 |
43 |
1 |
824 |
f |
E |
x,y,z |
1_555 |
83 |
26 |
8087 |
609.6 |
-18.2 |
0.651 |
1 |
0 |
0 |
0.742 |
11 |
|
[HEM]A:200 |
43 |
1 |
824 |
f |
A |
x,y,z |
1_555 |
79 |
26 |
8087 |
609.4 |
-18.2 |
0.637 |
1 |
0 |
0 |
0.742 |
Average: |
609.5 |
-18.2 |
0.644 |
1 |
0 |
0 |
0.742 |
7 |
12 |
|
[HEM]H:201 |
43 |
1 |
830 |
f |
H |
x,y,z |
1_555 |
78 |
25 |
7936 |
603.3 |
-18.5 |
0.610 |
0 |
0 |
0 |
1.000 |
13 |
|
[HEM]D:201 |
43 |
1 |
827 |
f |
D |
x,y,z |
1_555 |
80 |
25 |
7929 |
600.7 |
-19.5 |
0.513 |
0 |
0 |
0 |
1.000 |
Average: |
602.0 |
-19.0 |
0.561 |
0 |
0 |
0 |
1.000 |
8 |
14 |
|
D |
49 |
14 |
7929 |
◊ |
B |
x,y,z |
1_555 |
50 |
14 |
7871 |
524.7 |
-5.3 |
0.311 |
6 |
4 |
0 |
0.058 |
15 |
|
H |
50 |
14 |
7936 |
◊ |
F |
x,y,z |
1_555 |
49 |
14 |
7859 |
520.5 |
-5.2 |
0.307 |
6 |
4 |
0 |
0.058 |
Average: |
522.6 |
-5.2 |
0.309 |
6 |
4 |
0 |
0.058 |
9 |
16 |
|
C |
48 |
14 |
8225 |
◊ |
A |
x,y,z |
1_555 |
38 |
11 |
8087 |
473.1 |
-10.3 |
0.030 |
4 |
0 |
1 |
0.286 |
17 |
|
G |
49 |
14 |
8206 |
◊ |
E |
x,y,z |
1_555 |
37 |
11 |
8087 |
471.0 |
-10.2 |
0.029 |
4 |
0 |
1 |
0.286 |
Average: |
472.0 |
-10.2 |
0.029 |
4 |
0 |
1 |
0.286 |
10 |
18 |
|
D |
45 |
18 |
7929 |
◊ |
C |
-y+1,x-y,z |
3_655 |
46 |
16 |
8225 |
412.8 |
-1.6 |
0.642 |
9 |
7 |
0 |
0.038 |
19 |
|
G |
41 |
14 |
8206 |
◊ |
H |
-y+1,x-y,z |
3_655 |
43 |
18 |
7936 |
376.5 |
-1.3 |
0.651 |
8 |
7 |
0 |
0.038 |
Average: |
394.6 |
-1.4 |
0.646 |
9 |
7 |
0 |
0.038 |
11 |
20 |
|
G |
40 |
13 |
8206 |
◊ |
A |
x,y,z |
1_555 |
35 |
11 |
8087 |
356.7 |
0.3 |
0.720 |
4 |
3 |
0 |
0.031 |
21 |
|
C |
42 |
13 |
8225 |
◊ |
E |
x,y,z |
1_555 |
35 |
11 |
8087 |
354.0 |
0.1 |
0.693 |
4 |
3 |
0 |
0.031 |
Average: |
355.3 |
0.2 |
0.707 |
4 |
3 |
0 |
0.031 |
12 |
22 |
|
F |
43 |
12 |
7859 |
x |
F |
-y+1,x-y,z |
3_655 |
37 |
12 |
7859 |
351.8 |
1.4 |
0.828 |
9 |
4 |
0 |
0.018 |
23 |
|
B |
40 |
12 |
7871 |
x |
B |
-y+1,x-y,z |
3_655 |
41 |
12 |
7871 |
343.5 |
1.5 |
0.832 |
9 |
3 |
0 |
0.018 |
Average: |
347.6 |
1.5 |
0.830 |
9 |
4 |
0 |
0.018 |
13 |
24 |
|
C |
40 |
10 |
8225 |
◊ |
F |
x-y,x,z-1/2 |
2_554 |
39 |
11 |
7859 |
323.9 |
-1.7 |
0.550 |
4 |
3 |
0 |
0.000 |
14 |
25 |
|
H |
18 |
8 |
7936 |
x |
H |
-y+1,x-y+1,z |
3_665 |
17 |
6 |
7936 |
164.2 |
0.5 |
0.732 |
1 |
0 |
0 |
0.000 |
15 |
26 |
|
H |
15 |
6 |
7936 |
◊ |
E |
-y+1,x-y+1,z |
3_665 |
16 |
5 |
8087 |
119.0 |
-1.8 |
0.417 |
0 |
0 |
0 |
0.000 |
16 |
27 |
|
A |
16 |
6 |
8087 |
◊ |
D |
-y,x-y,z |
3_555 |
12 |
4 |
7929 |
117.1 |
-0.3 |
0.441 |
0 |
0 |
0 |
0.000 |
17 |
28 |
|
D |
13 |
6 |
7929 |
◊ |
C |
x,y,z |
1_555 |
10 |
5 |
8225 |
115.8 |
-1.0 |
0.480 |
1 |
0 |
0 |
0.009 |
29 |
|
H |
13 |
6 |
7936 |
◊ |
G |
x,y,z |
1_555 |
8 |
4 |
8206 |
115.0 |
-0.9 |
0.466 |
1 |
0 |
0 |
0.009 |
Average: |
115.4 |
-0.9 |
0.473 |
1 |
0 |
0 |
0.009 |
18 |
30 |
|
A |
15 |
5 |
8087 |
x |
A |
-y,x-y,z |
3_555 |
9 |
2 |
8087 |
106.6 |
0.8 |
0.736 |
1 |
2 |
0 |
0.000 |
19 |
31 |
|
[NAG]H:202 |
8 |
1 |
352 |
cf |
H |
x,y,z |
1_555 |
8 |
3 |
7936 |
74.6 |
2.0 |
0.368 |
0 |
0 |
0 |
0.000 |
32 |
|
[NAG]D:202 |
9 |
1 |
352 |
cf |
D |
x,y,z |
1_555 |
8 |
3 |
7929 |
74.0 |
1.9 |
0.307 |
0 |
0 |
0 |
0.000 |
Average: |
74.3 |
1.9 |
0.337 |
0 |
0 |
0 |
0.000 |
20 |
33 |
|
[MAN]D:206 |
7 |
1 |
296 |
◊ |
D |
-y,x-y,z |
3_555 |
12 |
4 |
7929 |
67.3 |
0.3 |
0.258 |
0 |
0 |
0 |
0.000 |
21 |
34 |
|
[MAN]D:206 |
7 |
1 |
296 |
cf |
[MAN]D:204 |
x,y,z |
1_555 |
5 |
1 |
291 |
65.0 |
2.6 |
0.236 |
1 |
0 |
0 |
0.000 |
35 |
|
[MAN]H:206 |
6 |
1 |
294 |
cf |
[MAN]H:204 |
x,y,z |
1_555 |
5 |
1 |
291 |
64.9 |
2.6 |
0.266 |
1 |
0 |
0 |
0.000 |
Average: |
65.0 |
2.6 |
0.251 |
1 |
0 |
0 |
0.000 |
22 |
36 |
|
[NAG]D:203 |
8 |
1 |
361 |
cf |
[NAG]D:202 |
x,y,z |
1_555 |
8 |
1 |
352 |
64.9 |
1.4 |
0.060 |
0 |
0 |
0 |
0.000 |
37 |
|
[NAG]H:203 |
8 |
1 |
360 |
cf |
[NAG]H:202 |
x,y,z |
1_555 |
8 |
1 |
352 |
63.6 |
1.3 |
0.066 |
0 |
0 |
0 |
0.000 |
Average: |
64.3 |
1.4 |
0.063 |
0 |
0 |
0 |
0.000 |
23 |
38 |
|
[MAN]H:204 |
6 |
1 |
291 |
cf |
[NAG]H:203 |
x,y,z |
1_555 |
6 |
1 |
360 |
61.9 |
1.6 |
0.153 |
0 |
0 |
0 |
0.000 |
39 |
|
[MAN]D:204 |
6 |
1 |
291 |
cf |
[NAG]D:203 |
x,y,z |
1_555 |
6 |
1 |
361 |
61.7 |
1.6 |
0.140 |
0 |
0 |
0 |
0.000 |
Average: |
61.8 |
1.6 |
0.146 |
0 |
0 |
0 |
0.000 |
24 |
40 |
|
B |
9 |
4 |
7871 |
◊ |
H |
-x+1,-y+1,z-1/2 |
4_664 |
5 |
1 |
7936 |
60.8 |
-0.5 |
0.518 |
0 |
0 |
0 |
0.000 |
25 |
41 |
|
[MAN]H:205 |
6 |
1 |
294 |
cf |
[MAN]H:204 |
x,y,z |
1_555 |
7 |
1 |
291 |
60.2 |
2.6 |
0.222 |
0 |
0 |
0 |
0.000 |
42 |
|
[MAN]D:205 |
6 |
1 |
296 |
cf |
[MAN]D:204 |
x,y,z |
1_555 |
7 |
1 |
291 |
59.8 |
2.6 |
0.217 |
0 |
0 |
0 |
0.000 |
Average: |
60.0 |
2.6 |
0.220 |
0 |
0 |
0 |
0.000 |
26 |
43 |
|
[HEM]F:201 |
6 |
1 |
832 |
◊ |
G |
x,y,z |
1_555 |
4 |
2 |
8206 |
60.0 |
-2.6 |
0.557 |
2 |
0 |
0 |
0.046 |
44 |
|
[HEM]B:201 |
6 |
1 |
827 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
8225 |
59.4 |
-2.6 |
0.562 |
2 |
0 |
0 |
0.046 |
Average: |
59.7 |
-2.6 |
0.560 |
2 |
0 |
0 |
0.046 |
27 |
45 |
|
[FUC]D:207 |
6 |
1 |
282 |
cf |
[NAG]D:202 |
x,y,z |
1_555 |
4 |
1 |
352 |
57.3 |
2.6 |
0.301 |
0 |
0 |
0 |
0.000 |
46 |
|
[FUC]H:207 |
6 |
1 |
281 |
cf |
[NAG]H:202 |
x,y,z |
1_555 |
4 |
1 |
352 |
57.0 |
2.5 |
0.301 |
0 |
0 |
0 |
0.000 |
Average: |
57.1 |
2.5 |
0.301 |
0 |
0 |
0 |
0.000 |
28 |
47 |
|
[HEM]E:200 |
4 |
1 |
824 |
◊ |
H |
x,y,z |
1_555 |
5 |
2 |
7936 |
55.4 |
-2.2 |
0.420 |
1 |
0 |
0 |
0.059 |
48 |
|
[HEM]A:200 |
4 |
1 |
824 |
◊ |
D |
x,y,z |
1_555 |
6 |
2 |
7929 |
55.1 |
-2.2 |
0.412 |
1 |
0 |
0 |
0.059 |
Average: |
55.3 |
-2.2 |
0.416 |
1 |
0 |
0 |
0.059 |
29 |
49 |
|
[HEM]D:201 |
5 |
1 |
827 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
8087 |
54.3 |
-2.8 |
0.424 |
2 |
0 |
0 |
0.081 |
50 |
|
[HEM]H:201 |
5 |
1 |
830 |
◊ |
E |
x,y,z |
1_555 |
4 |
2 |
8087 |
53.5 |
-2.8 |
0.417 |
2 |
0 |
0 |
0.081 |
Average: |
53.9 |
-2.8 |
0.421 |
2 |
0 |
0 |
0.081 |
30 |
51 |
|
[HEM]G:200 |
5 |
1 |
832 |
◊ |
F |
x,y,z |
1_555 |
5 |
2 |
7859 |
52.9 |
-2.5 |
0.505 |
3 |
0 |
0 |
0.051 |
52 |
|
[HEM]C:200 |
5 |
1 |
832 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
7871 |
52.6 |
-2.5 |
0.498 |
3 |
0 |
0 |
0.051 |
Average: |
52.8 |
-2.5 |
0.502 |
3 |
0 |
0 |
0.051 |
31 |
53 |
|
[FUC]H:207 |
6 |
1 |
281 |
f |
[NAG]H:203 |
x,y,z |
1_555 |
5 |
1 |
360 |
51.9 |
2.5 |
0.238 |
1 |
0 |
0 |
0.000 |
54 |
|
[FUC]D:207 |
6 |
1 |
282 |
f |
[NAG]D:203 |
x,y,z |
1_555 |
5 |
1 |
361 |
51.7 |
2.5 |
0.232 |
1 |
0 |
0 |
0.000 |
Average: |
51.8 |
2.5 |
0.235 |
1 |
0 |
0 |
0.000 |
32 |
55 |
|
[CA]B:202 |
1 |
1 |
85 |
f |
B |
x,y,z |
1_555 |
12 |
4 |
7871 |
47.6 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.133 |
56 |
|
[CA]F:202 |
1 |
1 |
85 |
f |
F |
x,y,z |
1_555 |
12 |
4 |
7859 |
47.5 |
-10.2 |
0.000 |
0 |
0 |
0 |
0.133 |
Average: |
47.6 |
-10.1 |
0.000 |
0 |
0 |
0 |
0.133 |
33 |
57 |
|
[FUC]H:207 |
4 |
1 |
281 |
◊ |
E |
x,y,z |
1_555 |
3 |
1 |
8087 |
39.0 |
0.6 |
0.313 |
0 |
0 |
0 |
0.000 |
58 |
|
[FUC]D:207 |
4 |
1 |
282 |
◊ |
A |
x,y,z |
1_555 |
3 |
1 |
8087 |
38.6 |
0.6 |
0.317 |
0 |
0 |
0 |
0.000 |
Average: |
38.8 |
0.6 |
0.315 |
0 |
0 |
0 |
0.000 |
34 |
59 |
|
[FUC]D:207 |
6 |
1 |
282 |
f |
D |
x,y,z |
1_555 |
8 |
5 |
7929 |
37.9 |
0.4 |
0.319 |
0 |
0 |
0 |
0.000 |
60 |
|
[FUC]H:207 |
6 |
1 |
281 |
f |
H |
x,y,z |
1_555 |
6 |
4 |
7936 |
37.2 |
0.4 |
0.318 |
0 |
0 |
0 |
0.000 |
Average: |
37.5 |
0.4 |
0.319 |
0 |
0 |
0 |
0.000 |
35 |
61 |
|
A |
4 |
1 |
8087 |
◊ |
[HEM]A:200 |
-y,x-y,z |
3_555 |
6 |
1 |
824 |
32.3 |
-0.5 |
0.880 |
0 |
0 |
0 |
0.000 |
36 |
62 |
|
[NAG]D:203 |
2 |
1 |
361 |
f |
D |
x,y,z |
1_555 |
4 |
2 |
7929 |
31.2 |
0.8 |
0.503 |
0 |
0 |
0 |
0.000 |
63 |
|
[NAG]H:203 |
2 |
1 |
360 |
f |
H |
x,y,z |
1_555 |
4 |
2 |
7936 |
31.1 |
0.8 |
0.504 |
0 |
0 |
0 |
0.000 |
Average: |
31.2 |
0.8 |
0.504 |
0 |
0 |
0 |
0.000 |
37 |
64 |
|
[MAN]D:206 |
6 |
1 |
296 |
f |
[MAN]D:205 |
x,y,z |
1_555 |
3 |
1 |
296 |
31.2 |
1.3 |
0.187 |
0 |
0 |
0 |
0.000 |
65 |
|
[MAN]H:206 |
6 |
1 |
294 |
f |
[MAN]H:205 |
x,y,z |
1_555 |
3 |
1 |
294 |
30.8 |
1.3 |
0.180 |
0 |
0 |
0 |
0.000 |
Average: |
31.0 |
1.3 |
0.183 |
0 |
0 |
0 |
0.000 |
38 |
66 |
|
[MAN]D:204 |
3 |
1 |
291 |
◊ |
D |
-y,x-y,z |
3_555 |
1 |
1 |
7929 |
30.7 |
-0.0 |
0.134 |
0 |
0 |
0 |
0.000 |
39 |
67 |
|
C |
5 |
3 |
8225 |
◊ |
D |
-y,x-y,z |
3_555 |
4 |
2 |
7929 |
27.0 |
0.2 |
0.548 |
0 |
0 |
0 |
0.000 |
40 |
68 |
|
[HEM]G:200 |
3 |
1 |
832 |
◊ |
[HEM]F:201 |
x,y,z |
1_555 |
4 |
1 |
832 |
23.7 |
-1.6 |
0.699 |
0 |
0 |
0 |
0.035 |
69 |
|
[HEM]C:200 |
3 |
1 |
832 |
◊ |
[HEM]B:201 |
x,y,z |
1_555 |
4 |
1 |
827 |
23.2 |
-1.6 |
0.674 |
0 |
0 |
0 |
0.035 |
70 |
|
[HEM]H:201 |
2 |
1 |
830 |
◊ |
[HEM]E:200 |
x,y,z |
1_555 |
3 |
1 |
824 |
17.9 |
-1.6 |
0.540 |
0 |
0 |
0 |
0.035 |
71 |
|
[HEM]D:201 |
2 |
1 |
827 |
◊ |
[HEM]A:200 |
x,y,z |
1_555 |
3 |
1 |
824 |
17.7 |
-1.6 |
0.550 |
0 |
0 |
0 |
0.035 |
Average: |
20.6 |
-1.6 |
0.616 |
0 |
0 |
0 |
0.035 |
41 |
72 |
|
D |
3 |
1 |
7929 |
◊ |
B |
-y+1,x-y,z |
3_655 |
3 |
1 |
7871 |
11.9 |
0.3 |
0.752 |
0 |
0 |
0 |
0.000 |
73 |
|
F |
3 |
1 |
7859 |
◊ |
H |
-y+1,x-y,z |
3_655 |
2 |
1 |
7936 |
9.1 |
0.2 |
0.744 |
0 |
0 |
0 |
0.000 |
Average: |
10.5 |
0.3 |
0.748 |
0 |
0 |
0 |
0.000 |
42 |
74 |
|
[HEM]C:200 |
3 |
1 |
832 |
◊ |
F |
x-y,x,z-1/2 |
2_554 |
4 |
2 |
7859 |
11.8 |
-0.2 |
0.799 |
0 |
0 |
0 |
0.000 |
43 |
75 |
|
[FUC]D:207 |
3 |
1 |
282 |
◊ |
D |
-y,x-y,z |
3_555 |
3 |
1 |
7929 |
8.8 |
0.2 |
0.459 |
0 |
0 |
0 |
0.000 |
44 |
76 |
|
E |
2 |
1 |
8087 |
◊ |
A |
-y,x-y,z |
3_555 |
1 |
1 |
8087 |
4.0 |
0.2 |
0.797 |
0 |
0 |
0 |
0.000 |
45 |
77 |
|
[MAN]D:205 |
1 |
1 |
296 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
7871 |
2.4 |
0.1 |
0.348 |
0 |
0 |
0 |
0.000 |
78 |
|
[MAN]H:205 |
1 |
1 |
294 |
◊ |
F |
x,y,z |
1_555 |
2 |
1 |
7859 |
2.3 |
0.1 |
0.349 |
0 |
0 |
0 |
0.000 |
Average: |
2.4 |
0.1 |
0.348 |
0 |
0 |
0 |
0.000 |
46 |
79 |
|
[MAN]D:205 |
1 |
1 |
296 |
f |
[NAG]D:203 |
x,y,z |
1_555 |
1 |
1 |
361 |
1.5 |
0.0 |
0.161 |
0 |
0 |
0 |
0.000 |
80 |
|
[MAN]H:205 |
1 |
1 |
294 |
f |
[NAG]H:203 |
x,y,z |
1_555 |
1 |
1 |
360 |
1.3 |
0.0 |
0.161 |
0 |
0 |
0 |
0.000 |
Average: |
1.4 |
0.0 |
0.161 |
0 |
0 |
0 |
0.000 |
47 |
81 |
|
[MAN]H:206 |
1 |
1 |
294 |
f |
[NAG]H:203 |
x,y,z |
1_555 |
1 |
1 |
360 |
0.8 |
0.0 |
0.161 |
0 |
0 |
0 |
0.000 |
82 |
|
[MAN]D:206 |
1 |
1 |
296 |
f |
[NAG]D:203 |
x,y,z |
1_555 |
1 |
1 |
361 |
0.8 |
0.0 |
0.161 |
0 |
0 |
0 |
0.000 |
Average: |
0.8 |
0.0 |
0.161 |
0 |
0 |
0 |
0.000 |
48 |
83 |
|
[MAN]H:205 |
1 |
1 |
294 |
◊ |
G |
x,y,z |
1_555 |
1 |
1 |
8206 |
0.4 |
0.0 |
0.350 |
0 |
0 |
0 |
0.000 |
84 |
|
[MAN]D:205 |
1 |
1 |
296 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
8225 |
0.4 |
0.0 |
0.351 |
0 |
0 |
0 |
0.000 |
Average: |
0.4 |
0.0 |
0.351 |
0 |
0 |
0 |
0.000 |
|