## |
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 |
111 |
36 |
20258 |
◊ |
C |
x,y,z |
1_555 |
116 |
38 |
20667 |
1088.4 |
3.7 |
0.785 |
25 |
21 |
0 |
0.064 |
2 |
|
B |
114 |
37 |
20218 |
◊ |
A |
x,y,z |
1_555 |
114 |
36 |
20833 |
1071.1 |
4.5 |
0.815 |
24 |
22 |
0 |
0.064 |
Average: |
1079.7 |
4.1 |
0.800 |
25 |
22 |
0 |
0.064 |
2 |
3 |
|
C |
91 |
24 |
20667 |
◊ |
B |
x,y,z |
1_555 |
85 |
22 |
20218 |
737.1 |
-6.5 |
0.180 |
6 |
0 |
0 |
0.000 |
3 |
4 |
|
[BYC]C:1003 |
49 |
1 |
1118 |
f |
C |
x,y,z |
1_555 |
87 |
32 |
20667 |
620.7 |
0.5 |
0.490 |
10 |
0 |
0 |
0.054 |
5 |
|
[BYC]A:1003 |
48 |
1 |
1126 |
f |
A |
x,y,z |
1_555 |
86 |
33 |
20833 |
617.9 |
0.8 |
0.531 |
10 |
0 |
0 |
0.054 |
6 |
|
[BYC]B:1003 |
49 |
1 |
1127 |
f |
B |
x,y,z |
1_555 |
89 |
34 |
20218 |
615.3 |
0.8 |
0.526 |
8 |
0 |
0 |
0.054 |
7 |
|
[BYC]D:1003 |
51 |
1 |
1114 |
f |
D |
x,y,z |
1_555 |
87 |
35 |
20258 |
612.3 |
-0.1 |
0.462 |
11 |
0 |
0 |
0.054 |
Average: |
616.6 |
0.5 |
0.502 |
10 |
0 |
0 |
0.054 |
4 |
8 |
|
C |
53 |
17 |
20667 |
◊ |
D |
x,y-1,z |
1_545 |
58 |
21 |
20258 |
520.0 |
3.0 |
0.762 |
4 |
3 |
0 |
0.000 |
5 |
9 |
|
C |
56 |
14 |
20667 |
◊ |
A |
-x,y,-z |
2_555 |
67 |
20 |
20833 |
505.9 |
6.1 |
0.910 |
6 |
3 |
0 |
0.000 |
6 |
10 |
|
D |
48 |
11 |
20258 |
◊ |
D |
-x,y,-z-1 |
2_554 |
47 |
11 |
20258 |
483.2 |
7.7 |
0.969 |
8 |
8 |
0 |
0.000 |
7 |
11 |
|
D |
58 |
20 |
20258 |
◊ |
A |
-x,y,-z |
2_555 |
54 |
20 |
20833 |
476.7 |
3.6 |
0.799 |
5 |
4 |
0 |
0.000 |
8 |
12 |
|
A |
35 |
9 |
20833 |
◊ |
A |
-x,y,-z |
2_555 |
35 |
9 |
20833 |
326.3 |
-2.3 |
0.319 |
4 |
0 |
0 |
0.000 |
9 |
13 |
|
A |
33 |
10 |
20833 |
◊ |
D |
x-1/2,y+1/2,z |
3_455 |
32 |
9 |
20258 |
291.5 |
0.3 |
0.611 |
6 |
4 |
0 |
0.000 |
14 |
|
B |
32 |
9 |
20218 |
◊ |
C |
x-1/2,y+1/2,z |
3_455 |
32 |
9 |
20667 |
287.0 |
-0.1 |
0.571 |
6 |
4 |
0 |
0.000 |
Average: |
289.2 |
0.1 |
0.591 |
6 |
4 |
0 |
0.000 |
10 |
15 |
|
B |
27 |
8 |
20218 |
x |
B |
-x-1/2,y-1/2,-z-1 |
4_444 |
23 |
7 |
20218 |
201.6 |
0.2 |
0.578 |
2 |
0 |
0 |
0.000 |
11 |
16 |
|
[PGE]D:486 |
10 |
1 |
338 |
◊ |
D |
x,y,z |
1_555 |
34 |
12 |
20258 |
198.9 |
3.2 |
0.208 |
2 |
0 |
0 |
0.000 |
12 |
17 |
|
[BYC]A:1003 |
20 |
1 |
1126 |
◊ |
B |
x,y,z |
1_555 |
26 |
9 |
20218 |
197.8 |
-2.4 |
0.392 |
3 |
0 |
0 |
0.049 |
18 |
|
[BYC]D:1003 |
20 |
1 |
1114 |
◊ |
C |
x,y,z |
1_555 |
22 |
7 |
20667 |
180.5 |
-2.8 |
0.307 |
1 |
0 |
0 |
0.049 |
19 |
|
[BYC]C:1003 |
20 |
1 |
1118 |
◊ |
D |
x,y,z |
1_555 |
24 |
8 |
20258 |
179.9 |
-3.0 |
0.306 |
1 |
0 |
0 |
0.049 |
20 |
|
[BYC]B:1003 |
20 |
1 |
1127 |
◊ |
A |
x,y,z |
1_555 |
25 |
9 |
20833 |
178.7 |
-3.3 |
0.287 |
1 |
0 |
0 |
0.049 |
Average: |
184.2 |
-2.9 |
0.323 |
2 |
0 |
0 |
0.049 |
13 |
21 |
|
A |
20 |
7 |
20833 |
◊ |
C |
x-1/2,y+1/2,z |
3_455 |
18 |
5 |
20667 |
172.9 |
2.0 |
0.798 |
2 |
3 |
0 |
0.000 |
22 |
|
B |
17 |
5 |
20218 |
◊ |
D |
x-1/2,y+1/2,z |
3_455 |
16 |
5 |
20258 |
153.8 |
1.7 |
0.781 |
1 |
2 |
0 |
0.000 |
Average: |
163.4 |
1.9 |
0.789 |
2 |
3 |
0 |
0.000 |
14 |
23 |
|
C |
13 |
4 |
20667 |
◊ |
A |
x,y-1,z |
1_545 |
23 |
8 |
20833 |
165.2 |
-2.4 |
0.099 |
4 |
1 |
0 |
0.000 |
15 |
24 |
|
[PGO]A:487 |
5 |
1 |
213 |
f |
A |
x,y,z |
1_555 |
15 |
6 |
20833 |
109.1 |
3.4 |
0.379 |
2 |
0 |
0 |
0.000 |
16 |
25 |
|
[SO4]A:482 |
5 |
1 |
185 |
f |
A |
x,y,z |
1_555 |
21 |
9 |
20833 |
108.6 |
-15.2 |
0.796 |
4 |
0 |
0 |
0.113 |
17 |
26 |
|
[GOL]D:485 |
6 |
1 |
221 |
f |
D |
x,y,z |
1_555 |
15 |
6 |
20258 |
106.0 |
0.7 |
0.665 |
3 |
0 |
0 |
0.004 |
18 |
27 |
|
[PGO]B:483 |
5 |
1 |
210 |
◊ |
C |
x,y,z |
1_555 |
8 |
5 |
20667 |
94.1 |
1.7 |
0.140 |
0 |
0 |
0 |
0.000 |
19 |
28 |
|
[SO4]C:482 |
5 |
1 |
187 |
f |
C |
x,y,z |
1_555 |
16 |
6 |
20667 |
92.0 |
-11.3 |
0.818 |
5 |
0 |
0 |
0.082 |
20 |
29 |
|
[PGO]D:484 |
4 |
1 |
208 |
◊ |
D |
x,y,z |
1_555 |
16 |
8 |
20258 |
91.8 |
3.1 |
0.380 |
0 |
0 |
0 |
0.000 |
21 |
30 |
|
[SO4]A:483 |
5 |
1 |
186 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
20833 |
88.2 |
-12.1 |
0.693 |
1 |
0 |
0 |
0.083 |
22 |
31 |
|
[SO4]C:483 |
5 |
1 |
185 |
f |
C |
x,y,z |
1_555 |
17 |
6 |
20667 |
84.6 |
-11.7 |
0.685 |
1 |
0 |
0 |
0.074 |
23 |
32 |
|
[SO4]C:482 |
5 |
1 |
187 |
◊ |
A |
-x,y,-z |
2_555 |
13 |
5 |
20833 |
81.0 |
-9.2 |
0.798 |
3 |
0 |
0 |
0.000 |
24 |
33 |
|
[GOL]C:486 |
6 |
1 |
219 |
f |
D |
x,y-1,z |
1_545 |
13 |
4 |
20258 |
80.8 |
-0.5 |
0.452 |
2 |
0 |
0 |
0.009 |
25 |
34 |
|
[SO4]C:484 |
5 |
1 |
186 |
f |
C |
x,y,z |
1_555 |
12 |
4 |
20667 |
78.2 |
-9.8 |
0.862 |
1 |
0 |
0 |
0.062 |
26 |
35 |
|
[SO4]A:484 |
5 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
10 |
4 |
20218 |
76.1 |
-9.5 |
0.883 |
1 |
0 |
0 |
0.066 |
27 |
36 |
|
[PGO]B:482 |
4 |
1 |
210 |
f |
B |
x,y,z |
1_555 |
6 |
4 |
20218 |
72.3 |
1.0 |
0.548 |
0 |
0 |
0 |
0.000 |
28 |
37 |
|
[SO4]D:482 |
5 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
10 |
4 |
20258 |
72.1 |
-9.6 |
0.850 |
1 |
0 |
0 |
0.061 |
29 |
38 |
|
[PGE]D:486 |
7 |
1 |
338 |
f |
C |
x,y,z |
1_555 |
8 |
2 |
20667 |
65.0 |
2.2 |
0.229 |
0 |
0 |
0 |
0.000 |
30 |
39 |
|
[GOL]C:486 |
6 |
1 |
219 |
◊ |
C |
x,y,z |
1_555 |
11 |
3 |
20667 |
64.7 |
-0.7 |
0.438 |
0 |
0 |
0 |
0.000 |
31 |
40 |
|
[SO4]A:484 |
5 |
1 |
184 |
◊ |
A |
x,y,z |
1_555 |
8 |
2 |
20833 |
61.9 |
-7.8 |
0.822 |
1 |
0 |
0 |
0.055 |
32 |
41 |
|
[CL]A:486 |
1 |
1 |
125 |
f |
B |
x,y,z |
1_555 |
15 |
5 |
20218 |
59.5 |
-7.7 |
0.000 |
0 |
0 |
0 |
0.103 |
42 |
|
[CL]D:483 |
1 |
1 |
125 |
f |
C |
x,y,z |
1_555 |
14 |
5 |
20667 |
59.1 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.103 |
43 |
|
[CL]C:485 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
14 |
5 |
20258 |
59.0 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.103 |
44 |
|
[CL]A:485 |
1 |
1 |
125 |
f |
A |
x,y,z |
1_555 |
14 |
5 |
20833 |
58.7 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.103 |
Average: |
59.1 |
-7.8 |
0.000 |
0 |
0 |
0 |
0.103 |
33 |
45 |
|
[SO4]D:482 |
5 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
9 |
2 |
20667 |
58.2 |
-6.6 |
0.779 |
0 |
0 |
0 |
0.040 |
34 |
46 |
|
[SO4]C:483 |
5 |
1 |
185 |
◊ |
D |
x,y,z |
1_555 |
5 |
3 |
20258 |
55.7 |
-6.1 |
0.919 |
1 |
0 |
0 |
0.040 |
35 |
47 |
|
[SO4]C:484 |
5 |
1 |
186 |
◊ |
D |
x,y,z |
1_555 |
8 |
2 |
20258 |
53.4 |
-6.8 |
0.785 |
1 |
0 |
0 |
0.044 |
36 |
48 |
|
[FE]A:1002 |
1 |
1 |
137 |
cf |
A |
x,y,z |
1_555 |
11 |
6 |
20833 |
53.4 |
-9.7 |
0.000 |
0 |
0 |
0 |
0.125 |
49 |
|
[FE]D:1002 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
20258 |
51.7 |
-9.1 |
0.000 |
0 |
0 |
0 |
0.125 |
50 |
|
[FE]C:1002 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
13 |
6 |
20667 |
51.2 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.125 |
51 |
|
[FE]B:1002 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
6 |
3 |
20218 |
47.9 |
-9.2 |
0.000 |
0 |
0 |
0 |
0.125 |
Average: |
51.0 |
-9.3 |
0.000 |
0 |
0 |
0 |
0.125 |
37 |
52 |
|
[PGO]B:483 |
3 |
1 |
210 |
f |
B |
x,y,z |
1_555 |
4 |
2 |
20218 |
53.0 |
2.1 |
0.436 |
1 |
0 |
0 |
0.000 |
38 |
53 |
|
A |
9 |
3 |
20833 |
x |
A |
-x-1/2,y-1/2,-z |
4_445 |
8 |
4 |
20833 |
52.8 |
0.8 |
0.742 |
0 |
0 |
0 |
0.000 |
39 |
54 |
|
[FE]A:1001 |
1 |
1 |
137 |
f |
A |
x,y,z |
1_555 |
14 |
9 |
20833 |
52.8 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.117 |
55 |
|
[FE]D:1001 |
1 |
1 |
137 |
f |
D |
x,y,z |
1_555 |
15 |
9 |
20258 |
52.4 |
-8.7 |
0.000 |
0 |
0 |
0 |
0.117 |
56 |
|
[FE]B:1001 |
1 |
1 |
137 |
f |
B |
x,y,z |
1_555 |
11 |
7 |
20218 |
51.7 |
-8.9 |
0.000 |
0 |
0 |
0 |
0.117 |
57 |
|
[FE]C:1001 |
1 |
1 |
137 |
f |
C |
x,y,z |
1_555 |
15 |
8 |
20667 |
51.0 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.117 |
Average: |
52.0 |
-8.8 |
0.000 |
0 |
0 |
0 |
0.117 |
40 |
58 |
|
[SO4]A:483 |
4 |
1 |
186 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
20218 |
51.3 |
-5.8 |
0.912 |
1 |
0 |
0 |
0.041 |
41 |
59 |
|
[PGO]B:482 |
3 |
1 |
210 |
◊ |
C |
x,y,z |
1_555 |
4 |
2 |
20667 |
50.6 |
2.1 |
0.444 |
1 |
0 |
0 |
0.000 |
42 |
60 |
|
[BYC]B:1003 |
5 |
1 |
1127 |
◊ |
[BYC]A:1003 |
x,y,z |
1_555 |
6 |
1 |
1126 |
47.3 |
1.5 |
0.652 |
0 |
0 |
0 |
0.000 |
61 |
|
[BYC]D:1003 |
5 |
1 |
1114 |
◊ |
[BYC]C:1003 |
x,y,z |
1_555 |
8 |
1 |
1118 |
45.5 |
1.5 |
0.636 |
0 |
0 |
0 |
0.000 |
Average: |
46.4 |
1.5 |
0.644 |
0 |
0 |
0 |
0.000 |
43 |
62 |
|
[CL]D:483 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
4 |
2 |
20258 |
39.0 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.064 |
63 |
|
[CL]A:485 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
20218 |
39.0 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.064 |
64 |
|
[CL]A:486 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
5 |
3 |
20833 |
38.4 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.064 |
65 |
|
[CL]C:485 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
5 |
3 |
20667 |
38.0 |
-4.8 |
0.000 |
0 |
0 |
0 |
0.064 |
Average: |
38.6 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.064 |
44 |
66 |
|
[PGO]D:484 |
4 |
1 |
208 |
f |
C |
x,y,z |
1_555 |
4 |
3 |
20667 |
38.4 |
0.4 |
0.693 |
0 |
0 |
0 |
0.000 |
45 |
67 |
|
[SO4]A:482 |
4 |
1 |
185 |
◊ |
D |
-x,y,-z |
2_555 |
2 |
1 |
20258 |
32.7 |
-3.0 |
0.944 |
1 |
0 |
0 |
0.000 |
46 |
68 |
|
[BYC]D:1003 |
6 |
1 |
1114 |
f |
[FE]D:1001 |
x,y,z |
1_555 |
1 |
1 |
137 |
32.6 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.043 |
69 |
|
[BYC]B:1003 |
7 |
1 |
1127 |
f |
[FE]B:1001 |
x,y,z |
1_555 |
1 |
1 |
137 |
32.2 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.043 |
70 |
|
[BYC]C:1003 |
6 |
1 |
1118 |
f |
[FE]C:1001 |
x,y,z |
1_555 |
1 |
1 |
137 |
31.6 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.043 |
71 |
|
[BYC]A:1003 |
5 |
1 |
1126 |
f |
[FE]A:1001 |
x,y,z |
1_555 |
1 |
1 |
137 |
29.2 |
-3.1 |
0.000 |
0 |
0 |
0 |
0.043 |
Average: |
31.4 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.043 |
47 |
72 |
|
[PGE]D:486 |
3 |
1 |
338 |
f |
[PGO]D:484 |
x,y,z |
1_555 |
4 |
1 |
208 |
30.2 |
1.5 |
0.414 |
0 |
0 |
0 |
0.000 |
48 |
73 |
|
[BYC]D:1003 |
6 |
1 |
1114 |
f |
[FE]D:1002 |
x,y,z |
1_555 |
1 |
1 |
137 |
26.7 |
-2.2 |
0.000 |
0 |
0 |
0 |
0.027 |
74 |
|
[BYC]B:1003 |
6 |
1 |
1127 |
f |
[FE]B:1002 |
x,y,z |
1_555 |
1 |
1 |
137 |
26.2 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.027 |
75 |
|
[BYC]C:1003 |
6 |
1 |
1118 |
f |
[FE]C:1002 |
x,y,z |
1_555 |
1 |
1 |
137 |
26.1 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.027 |
76 |
|
[BYC]A:1003 |
6 |
1 |
1126 |
f |
[FE]A:1002 |
x,y,z |
1_555 |
1 |
1 |
137 |
24.0 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.027 |
Average: |
25.7 |
-2.1 |
0.000 |
0 |
0 |
0 |
0.027 |
49 |
77 |
|
[FE]C:1002 |
1 |
1 |
137 |
f |
[FE]C:1001 |
x,y,z |
1_555 |
1 |
1 |
137 |
23.4 |
-4.7 |
0.000 |
0 |
0 |
0 |
0.028 |
50 |
78 |
|
[FE]D:1002 |
1 |
1 |
137 |
f |
[FE]D:1001 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.6 |
-4.3 |
0.000 |
0 |
0 |
0 |
0.026 |
51 |
79 |
|
[FE]A:1002 |
1 |
1 |
137 |
f |
[FE]A:1001 |
x,y,z |
1_555 |
1 |
1 |
137 |
21.0 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.028 |
52 |
80 |
|
[FE]B:1002 |
1 |
1 |
137 |
f |
[FE]B:1001 |
x,y,z |
1_555 |
1 |
1 |
137 |
20.5 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.027 |
53 |
81 |
|
[PGO]B:483 |
1 |
1 |
210 |
f |
[PGO]B:482 |
x,y,z |
1_555 |
1 |
1 |
210 |
0.7 |
0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
|