| ## |
Structure 1 |
× |
Structure 2 |
interface area, Å2 |
ΔiG kcal/mol |
ΔiG P-value |
NHB |
NSB |
NDS |
CSS |
| NN |
«» |
Range |
iNat |
iNres |
Surface Å2 |
Range |
Symmetry op-n |
Sym.ID |
iNat |
iNres |
Surface Å2 |
1 |
|
X |
55 |
18 |
6458 |
◊ |
X |
-y,-x,-z-1/2 |
8_554 |
55 |
18 |
6458 |
523.8 |
2.2 |
0.661 |
10 |
0 |
0 |
0.006 |
2 |
|
X |
46 |
10 |
6458 |
◊ |
X |
y,x,-z-1 |
7_554 |
46 |
10 |
6458 |
397.4 |
-2.0 |
0.305 |
2 |
0 |
0 |
0.000 |
3 |
|
X |
30 |
10 |
6458 |
x |
X |
-y+1/2,x-1/2,z-1/4 |
3_544 |
36 |
13 |
6458 |
243.5 |
2.1 |
0.722 |
5 |
0 |
0 |
0.000 |
4 |
|
X |
20 |
7 |
6458 |
x |
X |
-y+1/2,x-1/2,z+3/4 |
3_545 |
21 |
7 |
6458 |
161.5 |
-0.7 |
0.396 |
2 |
0 |
0 |
0.000 |
5 |
|
[IPA]X:142 |
4 |
1 |
197 |
f |
X |
x,y,z |
1_555 |
21 |
9 |
6458 |
116.8 |
4.7 |
0.423 |
1 |
0 |
0 |
0.000 |
6 |
|
[IPA]X:140 |
4 |
1 |
197 |
f |
X |
x,y,z |
1_555 |
16 |
6 |
6458 |
101.0 |
4.2 |
0.467 |
1 |
0 |
0 |
0.000 |
7 |
|
[POL]X:145 |
4 |
1 |
199 |
◊ |
X |
x,y,z |
1_555 |
13 |
5 |
6458 |
95.6 |
5.4 |
0.488 |
0 |
0 |
0 |
0.000 |
8 |
|
[IPA]X:139 |
4 |
1 |
198 |
f |
X |
x,y,z |
1_555 |
16 |
6 |
6458 |
87.1 |
3.9 |
0.389 |
0 |
0 |
0 |
0.000 |
9 |
|
X |
15 |
6 |
6458 |
f |
[IPA]X:141 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
4 |
1 |
199 |
74.5 |
2.7 |
0.264 |
1 |
0 |
0 |
0.000 |
10 |
|
[IPA]X:138 |
4 |
1 |
197 |
f |
X |
x,y,z |
1_555 |
14 |
3 |
6458 |
74.0 |
2.1 |
0.191 |
0 |
0 |
0 |
0.000 |
11 |
|
[CL]X:149 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
12 |
7 |
6458 |
72.4 |
-10.8 |
0.000 |
0 |
0 |
0 |
0.059 |
12 |
|
X |
7 |
2 |
6458 |
◊ |
X |
-y,-x,-z+1/2 |
8_555 |
7 |
2 |
6458 |
71.4 |
-1.8 |
0.113 |
0 |
0 |
0 |
0.000 |
13 |
|
[CL]X:148 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
10 |
6 |
6458 |
71.1 |
-11.6 |
0.000 |
0 |
0 |
0 |
0.063 |
14 |
|
[CL]X:153 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
11 |
6 |
6458 |
70.0 |
-9.0 |
0.000 |
0 |
0 |
0 |
0.049 |
15 |
|
[IPA]X:141 |
3 |
1 |
199 |
◊ |
X |
x,y,z |
1_555 |
8 |
3 |
6458 |
69.6 |
2.7 |
0.257 |
0 |
0 |
0 |
0.000 |
16 |
|
[CL]X:147 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
16 |
7 |
6458 |
68.4 |
-9.6 |
0.000 |
0 |
0 |
0 |
0.052 |
17 |
|
[NA]X:135 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
13 |
6 |
6458 |
66.4 |
-10.9 |
0.000 |
0 |
0 |
0 |
0.059 |
18 |
|
[NA]X:133 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
18 |
9 |
6458 |
65.4 |
-11.4 |
0.000 |
0 |
0 |
0 |
0.062 |
19 |
|
[NA]X:136 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
9 |
5 |
6458 |
61.8 |
-8.6 |
0.000 |
0 |
0 |
0 |
0.047 |
20 |
|
[CL]X:150 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
3 |
3 |
6458 |
61.2 |
-12.1 |
0.000 |
0 |
0 |
0 |
0.066 |
21 |
|
[CL]X:157 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
8 |
5 |
6458 |
60.4 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.046 |
22 |
|
[CL]X:159 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
9 |
4 |
6458 |
59.5 |
-8.2 |
0.000 |
0 |
0 |
0 |
0.045 |
23 |
|
[CL]X:155 |
1 |
1 |
125 |
x |
X |
x,y,z |
1_555 |
15 |
5 |
6458 |
59.3 |
-7.9 |
0.000 |
0 |
0 |
0 |
0.000 |
24 |
|
[CL]X:158 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
10 |
3 |
6458 |
59.2 |
-8.5 |
0.000 |
0 |
0 |
0 |
0.046 |
25 |
|
[ACT]X:146 |
4 |
1 |
182 |
f |
X |
x,y,z |
1_555 |
12 |
4 |
6458 |
58.3 |
-0.2 |
0.641 |
1 |
0 |
0 |
0.004 |
26 |
|
[CL]X:151 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
10 |
4 |
6458 |
56.5 |
-7.4 |
0.000 |
0 |
0 |
0 |
0.041 |
27 |
|
X |
13 |
6 |
6458 |
◊ |
[IPA]X:143 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
4 |
1 |
198 |
52.4 |
1.3 |
0.198 |
0 |
0 |
0 |
0.000 |
28 |
|
X |
11 |
4 |
6458 |
x |
X |
x,y,z-1 |
1_554 |
4 |
1 |
6458 |
51.8 |
0.5 |
0.587 |
0 |
0 |
0 |
0.000 |
29 |
|
[NA]X:130 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
11 |
4 |
6458 |
51.3 |
-7.3 |
0.000 |
0 |
0 |
0 |
0.040 |
30 |
|
[CL]X:160 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
7 |
2 |
6458 |
47.6 |
-6.4 |
0.000 |
0 |
0 |
0 |
0.035 |
31 |
|
X |
9 |
4 |
6458 |
f |
[CL]X:156 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
1 |
1 |
125 |
44.3 |
-6.3 |
0.000 |
0 |
0 |
0 |
0.034 |
32 |
|
[NA]X:137 |
1 |
1 |
125 |
◊ |
X |
-y,-x,-z-1/2 |
8_554 |
9 |
4 |
6458 |
44.0 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.027 |
33 |
|
[NA]X:132 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
11 |
6 |
6458 |
40.8 |
-5.8 |
0.000 |
0 |
0 |
0 |
0.031 |
34 |
|
X |
7 |
4 |
6458 |
◊ |
[IPA]X:139 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
3 |
1 |
198 |
39.8 |
0.8 |
0.683 |
0 |
0 |
0 |
0.000 |
35 |
|
[NA]X:137 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
5 |
3 |
6458 |
39.6 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.024 |
36 |
|
[CL]X:154 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
10 |
6 |
6458 |
39.1 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.024 |
37 |
|
[IPA]X:143 |
3 |
1 |
198 |
f |
X |
x,y,z |
1_555 |
6 |
2 |
6458 |
37.0 |
0.8 |
0.000 |
0 |
0 |
0 |
0.000 |
38 |
|
[IPA]X:138 |
2 |
1 |
197 |
◊ |
[ACT]X:146 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
4 |
1 |
182 |
36.2 |
1.3 |
0.637 |
0 |
0 |
0 |
0.000 |
39 |
|
[NA]X:131 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
11 |
5 |
6458 |
35.9 |
-4.5 |
0.000 |
0 |
0 |
0 |
0.025 |
40 |
|
[CL]X:156 |
1 |
1 |
125 |
◊ |
X |
x,y,z |
1_555 |
8 |
4 |
6458 |
33.1 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.000 |
41 |
|
[ACT]X:146 |
3 |
1 |
182 |
f |
[IPA]X:143 |
x,y,z |
1_555 |
3 |
1 |
198 |
33.0 |
0.5 |
0.829 |
1 |
0 |
0 |
0.000 |
42 |
|
[NA]X:131 |
1 |
1 |
125 |
◊ |
X |
-y+1/2,x-1/2,z-1/4 |
3_544 |
5 |
3 |
6458 |
32.6 |
-3.8 |
0.000 |
0 |
0 |
0 |
0.000 |
43 |
|
[NA]X:134 |
1 |
1 |
125 |
◊ |
X |
-y+1/2,x-1/2,z-1/4 |
3_544 |
11 |
5 |
6458 |
32.4 |
-3.9 |
0.000 |
0 |
0 |
0 |
0.000 |
44 |
|
[IPA]X:138 |
3 |
1 |
197 |
◊ |
[IPA]X:143 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
4 |
1 |
198 |
31.5 |
1.5 |
1.000 |
0 |
0 |
0 |
0.000 |
45 |
|
[NA]X:136 |
1 |
1 |
125 |
◊ |
X |
x,y,z-1 |
1_554 |
2 |
1 |
6458 |
31.2 |
-2.7 |
0.000 |
0 |
0 |
0 |
0.000 |
46 |
|
[NA]X:134 |
1 |
1 |
125 |
f |
X |
x,y,z |
1_555 |
9 |
2 |
6458 |
30.6 |
-4.0 |
0.000 |
0 |
0 |
0 |
0.022 |
47 |
|
[CL]X:153 |
1 |
1 |
125 |
f |
[IPA]X:142 |
x,y,z |
1_555 |
2 |
1 |
197 |
29.9 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.013 |
48 |
|
[CL]X:147 |
1 |
1 |
125 |
f |
[IPA]X:140 |
x,y,z |
1_555 |
2 |
1 |
197 |
27.2 |
-2.0 |
0.000 |
0 |
0 |
0 |
0.011 |
49 |
|
[NA]X:130 |
1 |
1 |
125 |
◊ |
X |
-y,-x,-z-1/2 |
8_554 |
5 |
2 |
6458 |
27.1 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.018 |
50 |
|
[POL]X:145 |
2 |
1 |
199 |
f |
X |
y,x,-z-1 |
7_554 |
1 |
1 |
6458 |
26.6 |
1.2 |
0.972 |
0 |
0 |
0 |
0.000 |
51 |
|
[CL]X:156 |
1 |
1 |
125 |
◊ |
[IPA]X:139 |
x,y,z |
1_555 |
2 |
1 |
198 |
25.7 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.000 |
52 |
|
[CL]X:160 |
1 |
1 |
125 |
◊ |
[NA]X:137 |
-y,-x,-z-1/2 |
8_554 |
1 |
1 |
125 |
25.2 |
-5.0 |
0.000 |
0 |
0 |
0 |
0.027 |
53 |
|
[NA]X:130 |
1 |
1 |
125 |
◊ |
[NA]X:130 |
-y,-x,-z-1/2 |
8_554 |
1 |
1 |
125 |
24.6 |
-4.9 |
0.000 |
0 |
0 |
0 |
0.013 |
54 |
|
[CL]X:157 |
1 |
1 |
125 |
◊ |
X |
-y+1/2,x-1/2,z+3/4 |
3_545 |
3 |
2 |
6458 |
23.7 |
-2.8 |
0.000 |
0 |
0 |
0 |
0.000 |
55 |
|
[CL]X:154 |
1 |
1 |
125 |
f |
[NA]X:132 |
x,y,z |
1_555 |
1 |
1 |
125 |
20.7 |
-4.1 |
0.000 |
0 |
0 |
0 |
0.023 |
56 |
|
[NA]X:131 |
1 |
1 |
125 |
◊ |
[IPA]X:143 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
2 |
1 |
198 |
19.3 |
-1.1 |
0.000 |
0 |
0 |
0 |
0.000 |
57 |
|
[CL]X:154 |
1 |
1 |
125 |
f |
[ACT]X:146 |
x,y,z |
1_555 |
2 |
1 |
182 |
19.2 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.009 |
58 |
|
[CL]X:154 |
1 |
1 |
125 |
f |
[IPA]X:143 |
x,y,z |
1_555 |
3 |
1 |
198 |
18.5 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.008 |
59 |
|
[CL]X:158 |
1 |
1 |
125 |
f |
[IPA]X:140 |
x,y,z |
1_555 |
1 |
1 |
197 |
17.8 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.006 |
60 |
|
[NA]X:134 |
1 |
1 |
125 |
f |
[NA]X:131 |
x,y,z |
1_555 |
1 |
1 |
125 |
17.2 |
-3.4 |
0.000 |
0 |
0 |
0 |
0.019 |
61 |
|
X |
4 |
2 |
6458 |
◊ |
[NA]X:132 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
1 |
1 |
125 |
17.1 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.000 |
62 |
|
[NA]X:134 |
1 |
1 |
125 |
◊ |
[NA]X:132 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
1 |
1 |
125 |
16.5 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.000 |
63 |
|
X |
4 |
3 |
6458 |
◊ |
[ACT]X:146 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
1 |
1 |
182 |
15.4 |
-0.5 |
0.410 |
0 |
0 |
0 |
0.000 |
64 |
|
[CL]X:151 |
1 |
1 |
125 |
◊ |
X |
-y,-x,-z-1/2 |
8_554 |
2 |
2 |
6458 |
14.8 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.007 |
65 |
|
X |
3 |
2 |
6458 |
◊ |
[CL]X:154 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
1 |
1 |
125 |
14.4 |
-1.4 |
0.000 |
0 |
0 |
0 |
0.000 |
66 |
|
[CL]X:151 |
1 |
1 |
125 |
f |
[NA]X:137 |
x,y,z |
1_555 |
1 |
1 |
125 |
11.8 |
-2.4 |
0.000 |
0 |
0 |
0 |
0.013 |
67 |
|
X |
3 |
2 |
6458 |
x |
X |
-x+1/2,y-1/2,-z-1/4 |
5_544 |
3 |
2 |
6458 |
10.9 |
0.3 |
0.693 |
0 |
0 |
0 |
0.000 |
68 |
|
[NA]X:134 |
1 |
1 |
125 |
◊ |
[CL]X:154 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
1 |
1 |
125 |
9.4 |
-1.9 |
0.000 |
0 |
0 |
0 |
0.000 |
69 |
|
[NA]X:135 |
1 |
1 |
125 |
f |
[NA]X:133 |
x,y,z |
1_555 |
1 |
1 |
125 |
8.7 |
-1.7 |
0.000 |
0 |
0 |
0 |
0.009 |
70 |
|
[CL]X:159 |
1 |
1 |
125 |
f |
[IPA]X:138 |
x,y,z |
1_555 |
1 |
1 |
197 |
6.8 |
-0.5 |
0.000 |
0 |
0 |
0 |
0.003 |
71 |
|
[NA]X:134 |
1 |
1 |
125 |
◊ |
[IPA]X:143 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
2 |
1 |
198 |
6.7 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.000 |
72 |
|
[CL]X:159 |
1 |
1 |
125 |
f |
[NA]X:136 |
x,y,z |
1_555 |
1 |
1 |
125 |
6.4 |
-1.3 |
0.000 |
0 |
0 |
0 |
0.007 |
73 |
|
[NA]X:131 |
1 |
1 |
125 |
◊ |
[NA]X:132 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
1 |
1 |
125 |
6.0 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.000 |
74 |
|
[NA]X:131 |
1 |
1 |
125 |
◊ |
[CL]X:154 |
-y+1/2,x-1/2,z-1/4 |
3_544 |
1 |
1 |
125 |
5.8 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.000 |
75 |
|
[IPA]X:143 |
2 |
1 |
198 |
f |
[NA]X:132 |
x,y,z |
1_555 |
1 |
1 |
125 |
5.3 |
-0.4 |
0.000 |
0 |
0 |
0 |
0.002 |
76 |
|
[IPA]X:138 |
2 |
1 |
197 |
◊ |
X |
-y+1/2,x-1/2,z-1/4 |
3_544 |
1 |
1 |
6458 |
4.1 |
0.1 |
0.863 |
0 |
0 |
0 |
0.000 |
77 |
|
[CL]X:150 |
1 |
1 |
125 |
f |
[NA]X:133 |
x,y,z |
1_555 |
1 |
1 |
125 |
3.1 |
-0.6 |
0.000 |
0 |
0 |
0 |
0.003 |
78 |
|
[CL]X:160 |
1 |
1 |
125 |
◊ |
X |
-y,-x,-z-1/2 |
8_554 |
1 |
1 |
6458 |
2.3 |
-0.2 |
0.000 |
0 |
0 |
0 |
0.001 |
|