## |
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 |
|
F |
431 |
132 |
31539 |
◊ |
B |
x,y,z |
1_555 |
495 |
137 |
31539 |
4429.3 |
-43.8 |
0.294 |
46 |
14 |
0 |
0.752 |
2 |
|
D |
482 |
134 |
31526 |
◊ |
B |
x,y,z |
1_555 |
439 |
131 |
31539 |
4409.2 |
-43.4 |
0.323 |
48 |
15 |
0 |
0.752 |
3 |
|
F |
487 |
135 |
31539 |
◊ |
D |
x,y,z |
1_555 |
435 |
131 |
31526 |
4401.2 |
-43.9 |
0.305 |
44 |
14 |
0 |
0.752 |
Average: |
4413.3 |
-43.7 |
0.307 |
46 |
14 |
0 |
0.752 |
2 |
4 |
|
D |
212 |
62 |
31526 |
◊ |
C |
x,y,z |
1_555 |
147 |
28 |
3701 |
1684.9 |
-20.1 |
0.656 |
17 |
0 |
0 |
0.646 |
5 |
|
F |
210 |
62 |
31539 |
◊ |
E |
x,y,z |
1_555 |
147 |
28 |
3686 |
1681.3 |
-20.2 |
0.649 |
17 |
0 |
0 |
0.646 |
6 |
|
B |
208 |
61 |
31539 |
◊ |
A |
x,y,z |
1_555 |
148 |
28 |
3692 |
1679.0 |
-20.2 |
0.648 |
17 |
0 |
0 |
0.646 |
Average: |
1681.7 |
-20.2 |
0.651 |
17 |
0 |
0 |
0.646 |
3 |
7 |
|
I |
170 |
42 |
16228 |
◊ |
F |
x,y,z |
1_555 |
165 |
48 |
31539 |
1600.0 |
-17.2 |
0.157 |
25 |
1 |
0 |
0.376 |
8 |
|
G |
167 |
41 |
16237 |
◊ |
B |
x,y,z |
1_555 |
164 |
49 |
31539 |
1572.5 |
-16.9 |
0.163 |
25 |
1 |
0 |
0.376 |
9 |
|
H |
166 |
42 |
16237 |
◊ |
D |
x,y,z |
1_555 |
168 |
50 |
31526 |
1564.4 |
-17.0 |
0.163 |
26 |
1 |
0 |
0.376 |
Average: |
1579.0 |
-17.0 |
0.161 |
25 |
1 |
0 |
0.376 |
4 |
10 |
|
H |
107 |
30 |
16237 |
◊ |
B |
x,y,z |
1_555 |
123 |
37 |
31539 |
1059.2 |
1.1 |
0.840 |
16 |
7 |
0 |
0.049 |
11 |
|
I |
105 |
30 |
16228 |
◊ |
D |
x,y,z |
1_555 |
119 |
37 |
31526 |
1038.5 |
1.4 |
0.850 |
18 |
8 |
0 |
0.049 |
12 |
|
G |
106 |
31 |
16237 |
◊ |
F |
x,y,z |
1_555 |
120 |
37 |
31539 |
1030.5 |
1.1 |
0.837 |
17 |
6 |
0 |
0.049 |
Average: |
1042.7 |
1.2 |
0.842 |
17 |
7 |
0 |
0.049 |
5 |
13 |
|
B |
81 |
23 |
31539 |
◊ |
C |
x,y,z |
1_555 |
62 |
15 |
3701 |
681.1 |
-10.0 |
0.386 |
7 |
0 |
0 |
0.384 |
14 |
|
F |
81 |
24 |
31539 |
◊ |
A |
x,y,z |
1_555 |
60 |
15 |
3692 |
679.2 |
-10.0 |
0.374 |
7 |
0 |
0 |
0.384 |
15 |
|
D |
80 |
23 |
31526 |
◊ |
E |
x,y,z |
1_555 |
61 |
15 |
3686 |
675.9 |
-10.0 |
0.374 |
7 |
0 |
0 |
0.384 |
Average: |
678.7 |
-10.0 |
0.378 |
7 |
0 |
0 |
0.384 |
6 |
16 |
|
I |
53 |
18 |
16228 |
◊ |
D |
-x+1/2,y-1/2,-z+3/2 |
7_546 |
56 |
16 |
31526 |
576.0 |
-5.7 |
0.301 |
0 |
0 |
0 |
0.000 |
7 |
17 |
|
H |
32 |
11 |
16237 |
◊ |
G |
x-1/2,-y+1/2,-z+3/2 |
8_456 |
29 |
11 |
16237 |
289.9 |
-0.8 |
0.510 |
3 |
2 |
0 |
0.000 |
8 |
18 |
|
I |
38 |
10 |
16228 |
◊ |
H |
-x+1/2,y-1/2,-z+3/2 |
7_546 |
34 |
12 |
16237 |
286.9 |
2.2 |
0.815 |
2 |
2 |
0 |
0.000 |
9 |
19 |
|
[BOG]B:709 |
17 |
1 |
526 |
◊ |
B |
x,y,z |
1_555 |
33 |
12 |
31539 |
260.0 |
6.8 |
0.554 |
2 |
0 |
0 |
0.000 |
20 |
|
[BOG]F:709 |
17 |
1 |
526 |
◊ |
F |
x,y,z |
1_555 |
34 |
13 |
31539 |
258.6 |
6.7 |
0.536 |
2 |
0 |
0 |
0.000 |
21 |
|
[BOG]D:709 |
17 |
1 |
524 |
◊ |
D |
x,y,z |
1_555 |
33 |
13 |
31526 |
258.3 |
6.8 |
0.548 |
2 |
0 |
0 |
0.000 |
Average: |
259.0 |
6.7 |
0.546 |
2 |
0 |
0 |
0.000 |
10 |
22 |
|
D |
26 |
7 |
31526 |
◊ |
G |
x-1/2,-y+1/2,-z+3/2 |
8_456 |
26 |
11 |
16237 |
225.4 |
-0.4 |
0.576 |
2 |
0 |
0 |
0.000 |
11 |
23 |
|
E |
19 |
7 |
3686 |
◊ |
A |
x,y,z |
1_555 |
14 |
4 |
3692 |
153.1 |
-3.9 |
0.291 |
1 |
0 |
0 |
0.588 |
24 |
|
E |
14 |
4 |
3686 |
◊ |
C |
x,y,z |
1_555 |
18 |
7 |
3701 |
152.7 |
-3.9 |
0.281 |
1 |
0 |
0 |
0.588 |
25 |
|
C |
14 |
4 |
3701 |
◊ |
A |
x,y,z |
1_555 |
18 |
7 |
3692 |
151.2 |
-3.9 |
0.296 |
1 |
0 |
0 |
0.588 |
Average: |
152.3 |
-3.9 |
0.289 |
1 |
0 |
0 |
0.588 |
12 |
26 |
|
H |
18 |
3 |
16237 |
◊ |
B |
x-1/2,-y+1/2,-z+3/2 |
8_456 |
18 |
4 |
31539 |
136.0 |
-2.4 |
0.298 |
0 |
0 |
0 |
0.000 |
13 |
27 |
|
[SO4]F:710 |
5 |
1 |
187 |
f |
F |
x,y,z |
1_555 |
18 |
7 |
31539 |
102.9 |
-15.6 |
0.828 |
4 |
0 |
0 |
0.510 |
28 |
|
[SO4]D:710 |
5 |
1 |
186 |
f |
D |
x,y,z |
1_555 |
18 |
8 |
31526 |
102.6 |
-15.6 |
0.823 |
4 |
0 |
0 |
0.510 |
29 |
|
[SO4]B:710 |
5 |
1 |
187 |
f |
B |
x,y,z |
1_555 |
17 |
7 |
31539 |
102.6 |
-15.6 |
0.827 |
4 |
0 |
0 |
0.510 |
Average: |
102.7 |
-15.6 |
0.826 |
4 |
0 |
0 |
0.510 |
14 |
30 |
|
F |
9 |
4 |
31539 |
◊ |
D |
-x+1,y,-z+1 |
3_656 |
8 |
2 |
31526 |
80.8 |
-1.3 |
0.397 |
0 |
0 |
0 |
0.000 |
15 |
31 |
|
[ACE]H:0 |
3 |
1 |
172 |
cf |
H |
x,y,z |
1_555 |
12 |
4 |
16237 |
79.0 |
-1.0 |
0.604 |
0 |
0 |
0 |
0.013 |
16 |
32 |
|
[ACE]I:0 |
3 |
1 |
172 |
cf |
I |
x,y,z |
1_555 |
11 |
4 |
16228 |
78.9 |
-1.0 |
0.593 |
0 |
0 |
0 |
0.013 |
33 |
|
[ACE]G:0 |
3 |
1 |
171 |
cf |
G |
x,y,z |
1_555 |
13 |
4 |
16237 |
78.8 |
-1.0 |
0.604 |
0 |
0 |
0 |
0.013 |
Average: |
78.9 |
-1.0 |
0.598 |
0 |
0 |
0 |
0.013 |
17 |
34 |
|
[SO4]H:505 |
5 |
1 |
188 |
f |
H |
x,y,z |
1_555 |
13 |
6 |
16237 |
78.1 |
-10.7 |
0.759 |
2 |
0 |
0 |
0.152 |
35 |
|
[SO4]I:506 |
5 |
1 |
188 |
f |
I |
x,y,z |
1_555 |
13 |
6 |
16228 |
77.4 |
-10.7 |
0.764 |
2 |
0 |
0 |
0.152 |
36 |
|
[SO4]G:504 |
5 |
1 |
187 |
f |
G |
x,y,z |
1_555 |
13 |
6 |
16237 |
76.4 |
-10.5 |
0.764 |
2 |
0 |
0 |
0.152 |
Average: |
77.3 |
-10.7 |
0.762 |
2 |
0 |
0 |
0.152 |
18 |
37 |
|
F |
10 |
3 |
31539 |
◊ |
C |
x,y,z |
1_555 |
9 |
3 |
3701 |
70.8 |
-1.7 |
0.430 |
0 |
0 |
0 |
0.013 |
38 |
|
B |
10 |
3 |
31539 |
◊ |
E |
x,y,z |
1_555 |
9 |
3 |
3686 |
70.0 |
-1.6 |
0.436 |
0 |
0 |
0 |
0.013 |
39 |
|
D |
10 |
3 |
31526 |
◊ |
A |
x,y,z |
1_555 |
8 |
3 |
3692 |
68.5 |
-1.6 |
0.420 |
0 |
0 |
0 |
0.013 |
Average: |
69.8 |
-1.6 |
0.428 |
0 |
0 |
0 |
0.013 |
19 |
40 |
|
[SO4]I:509 |
4 |
1 |
187 |
f |
I |
x,y,z |
1_555 |
10 |
4 |
16228 |
65.3 |
-8.8 |
0.741 |
3 |
0 |
0 |
0.133 |
41 |
|
[SO4]G:507 |
4 |
1 |
187 |
f |
G |
x,y,z |
1_555 |
10 |
4 |
16237 |
64.4 |
-8.7 |
0.748 |
3 |
0 |
0 |
0.133 |
42 |
|
[SO4]H:508 |
4 |
1 |
187 |
f |
H |
x,y,z |
1_555 |
10 |
4 |
16237 |
64.4 |
-8.8 |
0.745 |
3 |
0 |
0 |
0.133 |
Average: |
64.7 |
-8.8 |
0.744 |
3 |
0 |
0 |
0.133 |
20 |
43 |
|
[ACE]H:0 |
3 |
1 |
172 |
◊ |
D |
x,y,z |
1_555 |
12 |
5 |
31526 |
63.4 |
-1.0 |
0.729 |
0 |
0 |
0 |
0.013 |
21 |
44 |
|
[ACE]I:0 |
3 |
1 |
172 |
◊ |
F |
x,y,z |
1_555 |
13 |
5 |
31539 |
62.7 |
-0.9 |
0.742 |
0 |
0 |
0 |
0.013 |
45 |
|
[ACE]G:0 |
3 |
1 |
171 |
◊ |
B |
x,y,z |
1_555 |
13 |
6 |
31539 |
62.2 |
-1.0 |
0.729 |
0 |
0 |
0 |
0.013 |
Average: |
62.4 |
-1.0 |
0.736 |
0 |
0 |
0 |
0.013 |
22 |
46 |
|
I |
6 |
1 |
16228 |
◊ |
B |
-x+1/2,y-1/2,-z+3/2 |
7_546 |
8 |
3 |
31539 |
58.2 |
0.0 |
0.489 |
0 |
0 |
0 |
0.000 |
23 |
47 |
|
D |
4 |
1 |
31526 |
◊ |
D |
-x+1,y,-z+1 |
3_656 |
4 |
1 |
31526 |
48.5 |
-0.8 |
0.343 |
0 |
0 |
0 |
0.000 |
24 |
48 |
|
I |
6 |
5 |
16228 |
◊ |
F |
-x+1/2,y-1/2,-z+3/2 |
7_546 |
10 |
4 |
31539 |
47.9 |
1.0 |
0.820 |
0 |
0 |
0 |
0.000 |
25 |
49 |
|
[BOG]B:709 |
5 |
1 |
526 |
f |
A |
x,y,z |
1_555 |
2 |
1 |
3692 |
39.0 |
0.6 |
0.211 |
0 |
0 |
0 |
0.000 |
50 |
|
[BOG]D:709 |
5 |
1 |
524 |
f |
C |
x,y,z |
1_555 |
2 |
1 |
3701 |
38.7 |
0.6 |
0.219 |
0 |
0 |
0 |
0.000 |
51 |
|
[BOG]F:709 |
5 |
1 |
526 |
f |
E |
x,y,z |
1_555 |
2 |
1 |
3686 |
38.7 |
0.6 |
0.210 |
0 |
0 |
0 |
0.000 |
Average: |
38.8 |
0.6 |
0.213 |
0 |
0 |
0 |
0.000 |
26 |
52 |
|
[CL]A:601 |
1 |
1 |
125 |
◊ |
E |
x,y,z |
1_555 |
4 |
2 |
3686 |
32.9 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.497 |
53 |
|
[CL]A:601 |
1 |
1 |
125 |
◊ |
C |
x,y,z |
1_555 |
3 |
2 |
3701 |
31.0 |
-3.6 |
0.000 |
0 |
0 |
0 |
0.497 |
54 |
|
[CL]A:601 |
1 |
1 |
125 |
◊ |
A |
x,y,z |
1_555 |
3 |
2 |
3692 |
30.2 |
-3.5 |
0.000 |
0 |
0 |
0 |
0.497 |
Average: |
31.4 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.497 |
27 |
55 |
|
H |
3 |
1 |
16237 |
◊ |
D |
x-1/2,-y+1/2,-z+3/2 |
8_456 |
3 |
1 |
31526 |
23.0 |
1.0 |
0.901 |
1 |
1 |
0 |
0.000 |
28 |
56 |
|
[SO4]G:507 |
3 |
1 |
187 |
◊ |
B |
x,y,z |
1_555 |
3 |
3 |
31539 |
21.9 |
-2.9 |
0.617 |
0 |
0 |
0 |
0.038 |
57 |
|
[SO4]I:509 |
2 |
1 |
187 |
◊ |
F |
x,y,z |
1_555 |
3 |
3 |
31539 |
19.3 |
-2.6 |
0.627 |
0 |
0 |
0 |
0.038 |
58 |
|
[SO4]H:508 |
2 |
1 |
187 |
◊ |
D |
x,y,z |
1_555 |
3 |
3 |
31526 |
17.3 |
-2.3 |
0.617 |
0 |
0 |
0 |
0.038 |
Average: |
19.5 |
-2.6 |
0.620 |
0 |
0 |
0 |
0.038 |
29 |
59 |
|
[ZN]G:702 |
1 |
1 |
98 |
f |
B |
x,y,z |
1_555 |
2 |
1 |
31539 |
10.5 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.133 |
60 |
|
[ZN]I:701 |
1 |
1 |
98 |
f |
F |
x,y,z |
1_555 |
2 |
1 |
31539 |
10.5 |
-4.6 |
0.000 |
0 |
0 |
0 |
0.133 |
61 |
|
[ZN]H:703 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
31526 |
9.8 |
-4.2 |
0.000 |
0 |
0 |
0 |
0.133 |
Average: |
10.3 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.133 |
30 |
62 |
|
[SO4]H:508 |
1 |
1 |
187 |
◊ |
G |
x-1/2,-y+1/2,-z+3/2 |
8_456 |
3 |
1 |
16237 |
9.3 |
-1.2 |
0.619 |
0 |
0 |
0 |
0.000 |
31 |
63 |
|
[CL]A:601 |
1 |
1 |
125 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
31539 |
8.8 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.005 |
64 |
|
[CL]A:601 |
1 |
1 |
125 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
31526 |
7.8 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.005 |
65 |
|
[CL]A:601 |
1 |
1 |
125 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
31539 |
7.6 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.005 |
Average: |
8.1 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.005 |
32 |
66 |
|
I |
2 |
2 |
16228 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
31539 |
8.5 |
0.3 |
0.797 |
0 |
0 |
0 |
0.000 |
67 |
|
G |
1 |
1 |
16237 |
◊ |
D |
x,y,z |
1_555 |
1 |
1 |
31526 |
3.5 |
0.2 |
0.818 |
0 |
0 |
0 |
0.000 |
68 |
|
H |
1 |
1 |
16237 |
◊ |
F |
x,y,z |
1_555 |
1 |
1 |
31539 |
1.6 |
0.1 |
0.768 |
0 |
0 |
0 |
0.000 |
Average: |
4.5 |
0.2 |
0.794 |
0 |
0 |
0 |
0.000 |
|