## |
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 |
209 |
55 |
15180 |
◊ |
C |
x,y,z |
1_555 |
209 |
55 |
15250 |
1928.0 |
-22.5 |
0.045 |
34 |
3 |
0 |
0.383 |
2 |
|
B |
207 |
54 |
15164 |
◊ |
A |
x,y,z |
1_555 |
208 |
56 |
15053 |
1898.4 |
-20.5 |
0.068 |
33 |
2 |
0 |
0.383 |
Average: |
1913.2 |
-21.5 |
0.056 |
34 |
3 |
0 |
0.383 |
2 |
3 |
|
C |
84 |
26 |
15250 |
◊ |
B |
x,y,z |
1_555 |
88 |
26 |
15164 |
819.5 |
-5.2 |
0.374 |
13 |
6 |
0 |
0.092 |
4 |
|
D |
90 |
28 |
15180 |
◊ |
A |
x,y,z |
1_555 |
84 |
28 |
15053 |
811.0 |
-4.9 |
0.365 |
10 |
6 |
0 |
0.092 |
Average: |
815.3 |
-5.1 |
0.370 |
12 |
6 |
0 |
0.092 |
3 |
5 |
|
D |
69 |
20 |
15180 |
◊ |
B |
x,y,z |
1_555 |
70 |
21 |
15164 |
651.3 |
-5.2 |
0.315 |
8 |
2 |
0 |
0.077 |
6 |
|
C |
74 |
22 |
15250 |
◊ |
A |
x,y,z |
1_555 |
69 |
21 |
15053 |
629.7 |
-6.2 |
0.255 |
7 |
2 |
0 |
0.077 |
Average: |
640.5 |
-5.7 |
0.285 |
8 |
2 |
0 |
0.077 |
4 |
7 |
|
C |
57 |
15 |
15250 |
◊ |
A |
x,y,z-1 |
1_554 |
48 |
16 |
15053 |
489.1 |
-0.1 |
0.647 |
3 |
1 |
0 |
0.000 |
5 |
8 |
|
B |
47 |
15 |
15164 |
◊ |
B |
-x,y,-z |
2_555 |
47 |
15 |
15164 |
338.5 |
-2.9 |
0.413 |
2 |
0 |
0 |
0.000 |
9 |
|
A |
47 |
16 |
15053 |
◊ |
D |
-x+1/2,y-1/2,-z |
4_545 |
38 |
12 |
15180 |
322.1 |
-1.2 |
0.544 |
3 |
0 |
0 |
0.000 |
Average: |
330.3 |
-2.1 |
0.479 |
3 |
0 |
0 |
0.000 |
6 |
10 |
|
B |
34 |
12 |
15164 |
◊ |
B |
-x,y,-z-1 |
2_554 |
34 |
12 |
15164 |
312.2 |
-2.3 |
0.408 |
0 |
0 |
0 |
0.000 |
7 |
11 |
|
B |
34 |
10 |
15164 |
◊ |
D |
-x+1/2,y-1/2,-z |
4_545 |
30 |
13 |
15180 |
287.2 |
1.0 |
0.709 |
4 |
0 |
0 |
0.000 |
12 |
|
A |
28 |
12 |
15053 |
◊ |
C |
-x+1/2,y-1/2,-z |
4_545 |
28 |
9 |
15250 |
228.1 |
-0.6 |
0.563 |
3 |
0 |
0 |
0.000 |
13 |
|
B |
24 |
10 |
15164 |
◊ |
A |
-x,y,-z |
2_555 |
26 |
9 |
15053 |
220.1 |
-0.9 |
0.496 |
2 |
0 |
0 |
0.000 |
Average: |
245.1 |
-0.2 |
0.589 |
3 |
0 |
0 |
0.000 |
8 |
14 |
|
[1PE]C:4001 |
16 |
1 |
481 |
f |
C |
x,y,z |
1_555 |
38 |
7 |
15250 |
244.0 |
-1.7 |
0.560 |
2 |
0 |
0 |
0.021 |
9 |
15 |
|
C |
26 |
8 |
15250 |
◊ |
B |
-x,y,-z-1 |
2_554 |
26 |
9 |
15164 |
238.4 |
-0.6 |
0.567 |
2 |
1 |
0 |
0.000 |
10 |
16 |
|
D |
29 |
8 |
15180 |
◊ |
B |
-x,y,-z |
2_555 |
30 |
9 |
15164 |
228.7 |
-1.0 |
0.521 |
1 |
0 |
0 |
0.000 |
17 |
|
A |
29 |
9 |
15053 |
◊ |
B |
-x+1/2,y-1/2,-z |
4_545 |
28 |
8 |
15164 |
217.1 |
-1.2 |
0.499 |
1 |
0 |
0 |
0.000 |
18 |
|
C |
30 |
9 |
15250 |
◊ |
D |
-x+1/2,y-1/2,-z |
4_545 |
22 |
7 |
15180 |
208.9 |
-1.7 |
0.422 |
1 |
0 |
0 |
0.000 |
Average: |
218.2 |
-1.3 |
0.481 |
1 |
0 |
0 |
0.000 |
11 |
19 |
|
C |
18 |
5 |
15250 |
◊ |
A |
-x+1,y,-z |
2_655 |
19 |
6 |
15053 |
200.6 |
2.4 |
0.856 |
3 |
3 |
0 |
0.000 |
12 |
20 |
|
[PG4]D:6001 |
13 |
1 |
412 |
◊ |
D |
x,y,z |
1_555 |
26 |
6 |
15180 |
191.2 |
4.8 |
0.319 |
2 |
0 |
0 |
0.000 |
13 |
21 |
|
[PGE]A:5001 |
10 |
1 |
336 |
◊ |
A |
x,y,z |
1_555 |
25 |
5 |
15053 |
172.1 |
3.5 |
0.217 |
1 |
0 |
0 |
0.000 |
22 |
|
[PGE]B:5003 |
10 |
1 |
334 |
◊ |
B |
x,y,z |
1_555 |
26 |
5 |
15164 |
171.4 |
4.1 |
0.280 |
1 |
0 |
0 |
0.000 |
Average: |
171.7 |
3.8 |
0.249 |
1 |
0 |
0 |
0.000 |
14 |
23 |
|
[PGE]B:5004 |
10 |
1 |
340 |
f |
B |
x,y,z |
1_555 |
20 |
8 |
15164 |
145.9 |
3.7 |
0.205 |
1 |
0 |
0 |
0.000 |
15 |
24 |
|
[CAC]C:1001 |
5 |
1 |
236 |
f |
C |
x,y,z |
1_555 |
27 |
14 |
15250 |
133.9 |
3.0 |
0.319 |
0 |
0 |
0 |
0.000 |
16 |
25 |
|
[CAC]B:1001 |
5 |
1 |
236 |
f |
B |
x,y,z |
1_555 |
27 |
14 |
15164 |
130.5 |
2.9 |
0.320 |
0 |
0 |
0 |
0.000 |
26 |
|
[CAC]A:1001 |
5 |
1 |
235 |
f |
A |
x,y,z |
1_555 |
27 |
14 |
15053 |
114.4 |
2.2 |
0.317 |
0 |
0 |
0 |
0.000 |
Average: |
122.5 |
2.6 |
0.319 |
0 |
0 |
0 |
0.000 |
17 |
27 |
|
[CAC]D:1001 |
5 |
1 |
236 |
f |
D |
x,y,z |
1_555 |
26 |
14 |
15180 |
129.6 |
2.7 |
0.306 |
0 |
0 |
0 |
0.000 |
18 |
28 |
|
D |
13 |
3 |
15180 |
◊ |
C |
-x+1,y,-z |
2_655 |
17 |
5 |
15250 |
120.5 |
1.6 |
0.810 |
0 |
2 |
0 |
0.000 |
19 |
29 |
|
[PGE]C:5002 |
8 |
1 |
337 |
◊ |
C |
x,y,z |
1_555 |
17 |
6 |
15250 |
116.6 |
3.4 |
0.290 |
1 |
0 |
0 |
0.000 |
20 |
30 |
|
[PGE]C:5002 |
9 |
1 |
337 |
f |
A |
x,y,z |
1_555 |
17 |
6 |
15053 |
112.4 |
2.2 |
0.164 |
0 |
0 |
0 |
0.000 |
21 |
31 |
|
[NO3]A:3001 |
4 |
1 |
168 |
f |
A |
x,y,z |
1_555 |
20 |
12 |
15053 |
108.1 |
1.0 |
0.503 |
2 |
0 |
0 |
0.000 |
22 |
32 |
|
[EDO]A:2003 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
16 |
8 |
15053 |
103.9 |
3.5 |
0.477 |
4 |
0 |
0 |
0.000 |
23 |
33 |
|
[EDO]B:2006 |
4 |
1 |
184 |
f |
B |
x,y,z |
1_555 |
14 |
5 |
15164 |
96.1 |
3.0 |
0.489 |
3 |
0 |
0 |
0.000 |
24 |
34 |
|
[EDO]A:2001 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
22 |
12 |
15053 |
94.9 |
2.1 |
0.422 |
4 |
0 |
0 |
0.000 |
25 |
35 |
|
[EDO]C:2002 |
4 |
1 |
185 |
◊ |
C |
x,y,z |
1_555 |
13 |
5 |
15250 |
94.8 |
2.9 |
0.480 |
3 |
0 |
0 |
0.000 |
26 |
36 |
|
[EDO]A:2008 |
4 |
1 |
185 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
15053 |
93.5 |
2.9 |
0.292 |
5 |
0 |
0 |
0.000 |
27 |
37 |
|
[EDO]B:2004 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
11 |
4 |
15164 |
79.8 |
2.5 |
0.283 |
2 |
0 |
0 |
0.000 |
28 |
38 |
|
C |
11 |
5 |
15250 |
◊ |
D |
x,y,z-1 |
1_554 |
8 |
2 |
15180 |
79.4 |
-0.1 |
0.579 |
1 |
1 |
0 |
0.000 |
29 |
39 |
|
[NO3]B:3002 |
4 |
1 |
167 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
15164 |
78.2 |
0.9 |
0.438 |
2 |
0 |
0 |
0.000 |
30 |
40 |
|
[NO3]D:3004 |
4 |
1 |
168 |
f |
D |
x,y,z |
1_555 |
12 |
6 |
15180 |
75.7 |
1.2 |
0.492 |
0 |
0 |
0 |
0.000 |
31 |
41 |
|
[EDO]A:2007 |
4 |
1 |
184 |
◊ |
D |
x,y,z |
1_555 |
12 |
4 |
15180 |
75.1 |
1.9 |
0.229 |
0 |
0 |
0 |
0.000 |
32 |
42 |
|
[1PE]C:4001 |
9 |
1 |
481 |
◊ |
A |
x,y,z-1 |
1_554 |
10 |
4 |
15053 |
72.9 |
-0.1 |
0.658 |
0 |
0 |
0 |
0.000 |
33 |
43 |
|
[NO3]A:3003 |
4 |
1 |
168 |
◊ |
A |
x,y,z |
1_555 |
13 |
5 |
15053 |
72.6 |
0.5 |
0.412 |
1 |
0 |
0 |
0.000 |
34 |
44 |
|
C |
9 |
5 |
15250 |
f |
[NO3]A:3003 |
x,y,z-1 |
1_554 |
4 |
1 |
168 |
64.7 |
0.7 |
0.426 |
2 |
0 |
0 |
0.002 |
35 |
45 |
|
[EDO]B:2004 |
3 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
16 |
6 |
15180 |
63.2 |
0.8 |
0.215 |
0 |
0 |
0 |
0.000 |
36 |
46 |
|
[CL]D:7001 |
1 |
1 |
125 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
15180 |
62.4 |
-12.5 |
0.000 |
0 |
0 |
0 |
0.103 |
37 |
47 |
|
[EDO]D:2009 |
4 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
7 |
3 |
15180 |
60.8 |
1.6 |
0.742 |
2 |
0 |
0 |
0.000 |
38 |
48 |
|
[EDO]A:2007 |
4 |
1 |
184 |
f |
A |
x,y,z |
1_555 |
8 |
3 |
15053 |
60.4 |
1.2 |
0.732 |
1 |
0 |
0 |
0.000 |
39 |
49 |
|
[EDO]B:2005 |
4 |
1 |
184 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
15180 |
56.9 |
1.3 |
0.631 |
0 |
0 |
0 |
0.000 |
40 |
50 |
|
[EDO]B:2005 |
3 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
15164 |
53.3 |
1.5 |
0.272 |
1 |
0 |
0 |
0.000 |
41 |
51 |
|
[ZN]D:361 |
1 |
1 |
98 |
f |
D |
x,y,z |
1_555 |
7 |
4 |
15180 |
37.2 |
-27.1 |
0.000 |
0 |
0 |
0 |
0.548 |
52 |
|
[ZN]B:361 |
1 |
1 |
98 |
cf |
B |
x,y,z |
1_555 |
7 |
4 |
15164 |
37.0 |
-26.8 |
0.000 |
0 |
0 |
0 |
0.548 |
53 |
|
[ZN]C:361 |
1 |
1 |
98 |
f |
C |
x,y,z |
1_555 |
7 |
4 |
15250 |
36.6 |
-26.5 |
0.000 |
0 |
0 |
0 |
0.548 |
54 |
|
[ZN]A:361 |
1 |
1 |
98 |
cf |
A |
x,y,z |
1_555 |
6 |
4 |
15053 |
32.7 |
-23.9 |
0.000 |
0 |
0 |
0 |
0.548 |
Average: |
35.9 |
-26.1 |
0.000 |
0 |
0 |
0 |
0.548 |
42 |
55 |
|
[EDO]A:2008 |
3 |
1 |
185 |
◊ |
[EDO]A:2007 |
x,y,z |
1_555 |
2 |
1 |
184 |
30.6 |
1.6 |
1.000 |
0 |
0 |
0 |
0.000 |
43 |
56 |
|
[CAC]B:1001 |
1 |
1 |
236 |
◊ |
A |
x,y,z |
1_555 |
2 |
1 |
15053 |
29.6 |
0.1 |
0.078 |
0 |
0 |
0 |
0.000 |
57 |
|
[CAC]A:1001 |
2 |
1 |
235 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
15164 |
26.7 |
0.1 |
0.067 |
0 |
0 |
0 |
0.000 |
Average: |
28.2 |
0.1 |
0.072 |
0 |
0 |
0 |
0.000 |
44 |
58 |
|
C |
3 |
2 |
15250 |
f |
[PG4]D:6001 |
-x+1/2,y-1/2,-z |
4_545 |
2 |
1 |
412 |
29.2 |
-0.8 |
0.228 |
0 |
0 |
0 |
0.007 |
45 |
59 |
|
[CAC]D:1001 |
1 |
1 |
236 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
15250 |
29.1 |
0.1 |
0.082 |
0 |
0 |
0 |
0.000 |
46 |
60 |
|
[EDO]A:2001 |
4 |
1 |
183 |
f |
[CAC]A:1001 |
x,y,z |
1_555 |
4 |
1 |
235 |
28.0 |
1.4 |
0.120 |
0 |
0 |
0 |
0.000 |
47 |
61 |
|
[CAC]B:1001 |
4 |
1 |
236 |
cf |
[ZN]B:361 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.7 |
-11.9 |
0.000 |
0 |
0 |
0 |
0.246 |
62 |
|
[CAC]A:1001 |
4 |
1 |
235 |
f |
[ZN]A:361 |
x,y,z |
1_555 |
1 |
1 |
98 |
24.5 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.246 |
Average: |
26.1 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.246 |
48 |
63 |
|
[CAC]C:1001 |
4 |
1 |
236 |
f |
[ZN]C:361 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.6 |
-12.2 |
0.000 |
0 |
0 |
0 |
0.198 |
64 |
|
[CAC]D:1001 |
4 |
1 |
236 |
f |
[ZN]D:361 |
x,y,z |
1_555 |
1 |
1 |
98 |
27.0 |
-11.7 |
0.000 |
0 |
0 |
0 |
0.198 |
Average: |
27.3 |
-12.0 |
0.000 |
0 |
0 |
0 |
0.198 |
49 |
65 |
|
[EDO]D:2009 |
1 |
1 |
185 |
f |
[EDO]B:2005 |
x,y,z |
1_555 |
3 |
1 |
184 |
25.5 |
0.8 |
1.000 |
1 |
0 |
0 |
0.000 |
50 |
66 |
|
[PGE]B:5004 |
3 |
1 |
340 |
◊ |
A |
x,y,z |
1_555 |
4 |
1 |
15053 |
24.1 |
1.4 |
0.388 |
0 |
0 |
0 |
0.000 |
51 |
67 |
|
[CAC]C:1001 |
2 |
1 |
236 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
15180 |
23.9 |
-0.5 |
0.067 |
0 |
0 |
0 |
0.004 |
52 |
68 |
|
[EDO]A:2001 |
2 |
1 |
183 |
f |
[NO3]A:3001 |
x,y,z |
1_555 |
4 |
1 |
168 |
21.4 |
0.8 |
1.000 |
0 |
0 |
0 |
0.000 |
53 |
69 |
|
D |
2 |
1 |
15180 |
◊ |
D |
-x+1,y,-z+1 |
2_656 |
2 |
1 |
15180 |
19.0 |
1.3 |
0.938 |
0 |
0 |
0 |
0.000 |
54 |
70 |
|
[PGE]B:5004 |
3 |
1 |
340 |
f |
[EDO]B:2006 |
x,y,z |
1_555 |
2 |
1 |
184 |
17.8 |
0.8 |
0.333 |
0 |
0 |
0 |
0.000 |
55 |
71 |
|
[PGE]A:5001 |
2 |
1 |
336 |
f |
C |
-x+1/2,y-1/2,-z |
4_545 |
2 |
1 |
15250 |
13.3 |
0.5 |
0.381 |
0 |
0 |
0 |
0.000 |
72 |
|
[PGE]B:5003 |
1 |
1 |
334 |
f |
A |
-x,y,-z |
2_555 |
3 |
1 |
15053 |
12.7 |
0.2 |
0.453 |
0 |
0 |
0 |
0.000 |
Average: |
13.0 |
0.3 |
0.417 |
0 |
0 |
0 |
0.000 |
56 |
73 |
|
B |
2 |
1 |
15164 |
◊ |
[PG4]D:6001 |
-x+1/2,y-1/2,-z |
4_545 |
2 |
1 |
412 |
13.2 |
0.5 |
0.386 |
0 |
0 |
0 |
0.000 |
57 |
74 |
|
[EDO]A:2001 |
2 |
1 |
183 |
f |
[ZN]A:361 |
x,y,z |
1_555 |
1 |
1 |
98 |
10.0 |
-3.7 |
0.000 |
0 |
0 |
0 |
0.040 |
58 |
75 |
|
[EDO]A:2001 |
2 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
15164 |
8.7 |
-0.2 |
0.228 |
0 |
0 |
0 |
0.002 |
59 |
76 |
|
[EDO]A:2008 |
2 |
1 |
185 |
f |
D |
x,y,z |
1_555 |
2 |
1 |
15180 |
8.6 |
0.5 |
0.912 |
0 |
0 |
0 |
0.000 |
60 |
77 |
|
[EDO]C:2002 |
1 |
1 |
185 |
f |
B |
x,y,z |
1_555 |
2 |
1 |
15164 |
4.9 |
0.2 |
0.806 |
0 |
0 |
0 |
0.000 |
61 |
78 |
|
[EDO]B:2006 |
1 |
1 |
184 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
15250 |
3.5 |
0.2 |
0.846 |
0 |
0 |
0 |
0.000 |
62 |
79 |
|
[NO3]B:3002 |
1 |
1 |
167 |
f |
D |
x,y,z |
1_555 |
1 |
1 |
15180 |
1.9 |
-0.0 |
0.682 |
0 |
0 |
0 |
0.000 |
63 |
80 |
|
[EDO]C:2002 |
2 |
1 |
185 |
f |
[EDO]B:2006 |
x,y,z |
1_555 |
2 |
1 |
184 |
1.6 |
0.1 |
1.000 |
0 |
0 |
0 |
0.000 |
|