## |
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 |
|
D |
96 |
24 |
19898 |
◊ |
B |
x,y,z |
1_555 |
97 |
24 |
19540 |
795.2 |
3.4 |
0.851 |
11 |
0 |
0 |
0.000 |
2 |
|
C |
93 |
23 |
19631 |
◊ |
A |
x,y,z |
1_555 |
96 |
24 |
19700 |
777.3 |
3.0 |
0.847 |
13 |
0 |
0 |
0.000 |
Average: |
786.3 |
3.2 |
0.849 |
12 |
0 |
0 |
0.000 |
2 |
3 |
|
B |
85 |
25 |
19540 |
◊ |
A |
x,y,z |
1_555 |
80 |
25 |
19700 |
673.7 |
0.3 |
0.684 |
6 |
3 |
0 |
0.000 |
4 |
|
D |
81 |
26 |
19898 |
◊ |
C |
x,y,z-1 |
1_554 |
84 |
25 |
19631 |
669.5 |
0.6 |
0.705 |
4 |
3 |
0 |
0.000 |
Average: |
671.6 |
0.4 |
0.695 |
5 |
3 |
0 |
0.000 |
3 |
5 |
|
[HEM]D:501 |
43 |
1 |
833 |
f |
D |
x,y,z |
1_555 |
97 |
37 |
19898 |
597.9 |
-19.7 |
0.441 |
4 |
0 |
0 |
0.155 |
6 |
|
[HEM]B:501 |
43 |
1 |
836 |
f |
B |
x,y,z |
1_555 |
96 |
36 |
19540 |
596.3 |
-19.9 |
0.415 |
4 |
0 |
0 |
0.155 |
7 |
|
[HEM]C:501 |
43 |
1 |
834 |
f |
C |
x,y,z |
1_555 |
96 |
36 |
19631 |
595.6 |
-19.7 |
0.426 |
4 |
0 |
0 |
0.155 |
8 |
|
[HEM]A:501 |
43 |
1 |
834 |
f |
A |
x,y,z |
1_555 |
94 |
36 |
19700 |
592.9 |
-19.7 |
0.440 |
4 |
0 |
0 |
0.155 |
Average: |
595.7 |
-19.8 |
0.430 |
4 |
0 |
0 |
0.155 |
4 |
9 |
|
C |
62 |
20 |
19631 |
x |
C |
-x,y-1/2,-z+1 |
2_546 |
55 |
15 |
19631 |
470.4 |
4.2 |
0.904 |
5 |
2 |
0 |
0.000 |
10 |
|
B |
55 |
15 |
19540 |
x |
B |
-x+1,y-1/2,-z |
2_645 |
60 |
19 |
19540 |
459.5 |
4.2 |
0.898 |
6 |
2 |
0 |
0.000 |
11 |
|
D |
55 |
19 |
19898 |
x |
D |
-x+1,y-1/2,-z-1 |
2_644 |
50 |
14 |
19898 |
428.9 |
4.0 |
0.890 |
6 |
2 |
0 |
0.000 |
12 |
|
A |
50 |
14 |
19700 |
x |
A |
-x,y-1/2,-z |
2_545 |
55 |
19 |
19700 |
420.6 |
4.4 |
0.909 |
6 |
2 |
0 |
0.000 |
Average: |
444.8 |
4.2 |
0.900 |
6 |
2 |
0 |
0.000 |
5 |
13 |
|
[PHQ]D:503 |
10 |
1 |
294 |
cf |
D |
x,y,z |
1_555 |
34 |
16 |
19898 |
206.1 |
6.6 |
0.389 |
0 |
0 |
0 |
0.000 |
14 |
|
[PHQ]C:503 |
10 |
1 |
294 |
cf |
C |
x,y,z |
1_555 |
31 |
15 |
19631 |
203.0 |
6.6 |
0.386 |
0 |
0 |
0 |
0.000 |
15 |
|
[PHQ]B:503 |
10 |
1 |
295 |
cf |
B |
x,y,z |
1_555 |
32 |
17 |
19540 |
198.8 |
6.6 |
0.415 |
0 |
0 |
0 |
0.000 |
Average: |
202.6 |
6.6 |
0.397 |
0 |
0 |
0 |
0.000 |
6 |
16 |
|
[PHQ]A:503 |
10 |
1 |
294 |
cf |
A |
x,y,z |
1_555 |
31 |
15 |
19700 |
198.1 |
6.5 |
0.392 |
0 |
0 |
0 |
0.000 |
7 |
17 |
|
C |
17 |
9 |
19631 |
x |
C |
x,y-1,z |
1_545 |
17 |
7 |
19631 |
151.9 |
-0.7 |
0.398 |
2 |
0 |
0 |
0.000 |
18 |
|
A |
15 |
5 |
19700 |
x |
A |
x,y-1,z |
1_545 |
16 |
8 |
19700 |
143.4 |
-0.6 |
0.324 |
1 |
0 |
0 |
0.000 |
19 |
|
B |
16 |
6 |
19540 |
x |
B |
x,y-1,z |
1_545 |
16 |
9 |
19540 |
141.5 |
-0.8 |
0.343 |
2 |
0 |
0 |
0.000 |
20 |
|
D |
16 |
8 |
19898 |
x |
D |
x,y-1,z |
1_545 |
14 |
5 |
19898 |
140.5 |
-0.8 |
0.291 |
1 |
0 |
0 |
0.000 |
Average: |
144.3 |
-0.7 |
0.339 |
2 |
0 |
0 |
0.000 |
8 |
21 |
|
[DMS]D:502 |
4 |
1 |
205 |
f |
D |
x,y,z |
1_555 |
19 |
8 |
19898 |
109.8 |
1.1 |
0.211 |
0 |
0 |
0 |
0.000 |
9 |
22 |
|
[DMS]C:502 |
4 |
1 |
204 |
f |
C |
x,y,z |
1_555 |
20 |
8 |
19631 |
109.6 |
1.1 |
0.208 |
0 |
0 |
0 |
0.000 |
10 |
23 |
|
[DMS]A:502 |
4 |
1 |
205 |
f |
A |
x,y,z |
1_555 |
21 |
8 |
19700 |
107.7 |
0.9 |
0.215 |
0 |
0 |
0 |
0.000 |
11 |
24 |
|
[DMS]B:502 |
4 |
1 |
205 |
f |
B |
x,y,z |
1_555 |
20 |
8 |
19540 |
106.6 |
1.1 |
0.214 |
1 |
0 |
0 |
0.000 |
12 |
25 |
|
B |
6 |
3 |
19540 |
◊ |
A |
x,y-1,z |
1_545 |
10 |
4 |
19700 |
90.6 |
-0.6 |
0.299 |
1 |
0 |
0 |
0.000 |
26 |
|
D |
10 |
4 |
19898 |
◊ |
C |
x,y-1,z-1 |
1_544 |
8 |
3 |
19631 |
90.0 |
-0.6 |
0.366 |
1 |
0 |
0 |
0.000 |
Average: |
90.3 |
-0.6 |
0.332 |
1 |
0 |
0 |
0.000 |
13 |
27 |
|
C |
12 |
3 |
19631 |
◊ |
A |
x,y-1,z |
1_545 |
10 |
3 |
19700 |
88.7 |
-0.5 |
0.486 |
0 |
0 |
0 |
0.000 |
28 |
|
D |
10 |
3 |
19898 |
◊ |
B |
x,y-1,z |
1_545 |
12 |
3 |
19540 |
88.0 |
-0.6 |
0.476 |
0 |
0 |
0 |
0.000 |
Average: |
88.3 |
-0.5 |
0.481 |
0 |
0 |
0 |
0.000 |
14 |
29 |
|
[DMS]A:502 |
4 |
1 |
205 |
f |
[HEM]A:501 |
x,y,z |
1_555 |
26 |
1 |
834 |
62.9 |
-0.6 |
0.496 |
0 |
0 |
0 |
0.005 |
15 |
30 |
|
[DMS]D:502 |
4 |
1 |
205 |
f |
[HEM]D:501 |
x,y,z |
1_555 |
25 |
1 |
833 |
62.4 |
-0.8 |
0.496 |
0 |
0 |
0 |
0.006 |
16 |
31 |
|
[DMS]C:502 |
4 |
1 |
204 |
f |
[HEM]C:501 |
x,y,z |
1_555 |
24 |
1 |
834 |
62.2 |
-0.8 |
0.496 |
0 |
0 |
0 |
0.006 |
17 |
32 |
|
D |
8 |
3 |
19898 |
◊ |
C |
-x+1,y-1/2,-z |
2_645 |
5 |
2 |
19631 |
61.1 |
-0.9 |
0.235 |
0 |
0 |
0 |
0.000 |
33 |
|
B |
5 |
2 |
19540 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
7 |
3 |
19700 |
57.1 |
-0.6 |
0.323 |
0 |
0 |
0 |
0.000 |
Average: |
59.1 |
-0.7 |
0.279 |
0 |
0 |
0 |
0.000 |
18 |
34 |
|
[DMS]B:502 |
4 |
1 |
205 |
f |
[HEM]B:501 |
x,y,z |
1_555 |
23 |
1 |
836 |
60.5 |
-1.0 |
0.496 |
0 |
0 |
0 |
0.007 |
19 |
35 |
|
[PHQ]A:503 |
2 |
1 |
294 |
f |
[HEM]A:501 |
x,y,z |
1_555 |
5 |
1 |
834 |
32.1 |
0.1 |
0.432 |
0 |
0 |
0 |
0.000 |
20 |
36 |
|
[PHQ]B:503 |
2 |
1 |
295 |
f |
[HEM]B:501 |
x,y,z |
1_555 |
5 |
1 |
836 |
32.0 |
-0.0 |
0.428 |
0 |
0 |
0 |
0.000 |
37 |
|
[PHQ]C:503 |
2 |
1 |
294 |
f |
[HEM]C:501 |
x,y,z |
1_555 |
5 |
1 |
834 |
31.7 |
0.1 |
0.429 |
0 |
0 |
0 |
0.000 |
38 |
|
[PHQ]D:503 |
2 |
1 |
294 |
f |
[HEM]D:501 |
x,y,z |
1_555 |
4 |
1 |
833 |
30.7 |
0.1 |
0.404 |
0 |
0 |
0 |
0.000 |
Average: |
31.5 |
0.0 |
0.420 |
0 |
0 |
0 |
0.000 |
21 |
39 |
|
[PHQ]A:503 |
2 |
1 |
294 |
f |
[DMS]A:502 |
x,y,z |
1_555 |
1 |
1 |
205 |
13.1 |
0.9 |
0.200 |
0 |
0 |
0 |
0.000 |
22 |
40 |
|
[PHQ]B:503 |
2 |
1 |
295 |
f |
[DMS]B:502 |
x,y,z |
1_555 |
1 |
1 |
205 |
11.2 |
0.7 |
0.200 |
0 |
0 |
0 |
0.000 |
23 |
41 |
|
[PHQ]C:503 |
2 |
1 |
294 |
f |
[DMS]C:502 |
x,y,z |
1_555 |
1 |
1 |
204 |
8.3 |
0.4 |
0.100 |
0 |
0 |
0 |
0.000 |
24 |
42 |
|
[PHQ]D:503 |
2 |
1 |
294 |
f |
[DMS]D:502 |
x,y,z |
1_555 |
1 |
1 |
205 |
6.0 |
0.3 |
0.500 |
0 |
0 |
0 |
0.000 |
|