| ## |
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 |
|
B |
300 |
77 |
13997 |
◊ |
A |
x,y,z |
1_555 |
323 |
80 |
13867 |
2843.6 |
-47.3 |
0.957 |
31 |
4 |
0 |
0.247 |
2 |
|
A |
169 |
39 |
13867 |
◊ |
A |
x,x-y+1,-z+1/6 |
12_565 |
171 |
39 |
13867 |
1553.3 |
-21.4 |
0.969 |
8 |
8 |
0 |
0.100 |
3 |
|
C |
121 |
33 |
16959 |
◊ |
B |
x,y,z |
1_555 |
121 |
34 |
13997 |
1160.8 |
-18.3 |
0.524 |
8 |
6 |
0 |
0.164 |
4 |
|
G |
81 |
22 |
3717 |
◊ |
B |
x,y,z |
1_555 |
91 |
31 |
13997 |
868.4 |
-18.1 |
0.692 |
3 |
0 |
0 |
0.189 |
5 |
|
H |
76 |
18 |
3023 |
◊ |
C |
x,y,z |
1_555 |
76 |
23 |
16959 |
719.5 |
-14.2 |
0.263 |
7 |
0 |
0 |
0.346 |
6 |
|
G |
79 |
22 |
3717 |
◊ |
A |
x,y,z |
1_555 |
63 |
19 |
13867 |
658.9 |
-15.1 |
0.323 |
0 |
0 |
0 |
0.119 |
7 |
|
[CLA]B:201 |
57 |
1 |
1293 |
f |
B |
x,y,z |
1_555 |
68 |
25 |
13997 |
613.9 |
-12.3 |
0.656 |
0 |
0 |
0 |
0.202 |
8 |
|
D |
56 |
17 |
11209 |
◊ |
C |
x,y,z |
1_555 |
57 |
16 |
16959 |
605.4 |
-13.0 |
0.076 |
2 |
0 |
0 |
0.159 |
9 |
|
[HEM]C:301 |
43 |
1 |
826 |
f |
C |
x,y,z |
1_555 |
91 |
32 |
16959 |
593.7 |
-20.8 |
0.702 |
3 |
0 |
0 |
0.510 |
10 |
|
[OPC]B:1001 |
50 |
1 |
1262 |
f |
B |
x,y,z |
1_555 |
68 |
25 |
13997 |
585.4 |
-12.2 |
0.875 |
4 |
0 |
0 |
0.229 |
11 |
|
[HEM]A:301 |
43 |
1 |
773 |
cf |
A |
x,y,z |
1_555 |
90 |
27 |
13867 |
568.7 |
-22.4 |
0.706 |
3 |
0 |
0 |
0.188 |
12 |
|
[HEM]A:302 |
43 |
1 |
808 |
f |
A |
x,y,z |
1_555 |
82 |
29 |
13867 |
552.0 |
-22.0 |
0.732 |
5 |
0 |
0 |
0.191 |
13 |
|
D |
64 |
20 |
11209 |
◊ |
B |
x,x-y+1,-z+1/6 |
12_565 |
59 |
15 |
13997 |
551.9 |
-10.8 |
0.539 |
2 |
0 |
0 |
0.192 |
14 |
|
C |
72 |
17 |
16959 |
◊ |
B |
x-y,-y+1,-z |
8_565 |
55 |
15 |
13997 |
485.9 |
-4.3 |
0.797 |
4 |
1 |
0 |
0.020 |
15 |
|
H |
52 |
12 |
3023 |
◊ |
F |
x,y,z |
1_555 |
60 |
14 |
3175 |
447.0 |
-10.5 |
0.892 |
2 |
0 |
0 |
0.235 |
16 |
|
D |
42 |
9 |
11209 |
◊ |
A |
x,y,z |
1_555 |
52 |
16 |
13867 |
431.4 |
-9.1 |
0.336 |
2 |
0 |
0 |
0.058 |
17 |
|
H |
43 |
11 |
3023 |
◊ |
E |
x,y,z |
1_555 |
50 |
11 |
3149 |
405.3 |
-11.8 |
0.722 |
1 |
0 |
0 |
1.000 |
18 |
|
D |
45 |
16 |
11209 |
◊ |
A |
x,x-y+1,-z+1/6 |
12_565 |
43 |
13 |
13867 |
382.9 |
-7.1 |
0.410 |
1 |
0 |
0 |
0.044 |
19 |
|
H |
53 |
12 |
3023 |
◊ |
B |
x,y,z |
1_555 |
38 |
14 |
13997 |
368.8 |
-8.5 |
0.438 |
1 |
3 |
0 |
0.092 |
20 |
|
E |
42 |
11 |
3149 |
◊ |
C |
x,y,z |
1_555 |
38 |
11 |
16959 |
368.3 |
-10.2 |
0.169 |
1 |
0 |
0 |
0.245 |
21 |
|
C |
43 |
12 |
16959 |
◊ |
C |
-y,-x,-z-1/6 |
10_554 |
42 |
12 |
16959 |
364.6 |
-2.2 |
0.728 |
2 |
0 |
0 |
0.000 |
22 |
|
G |
49 |
14 |
3717 |
◊ |
F |
x,y,z |
1_555 |
45 |
11 |
3175 |
361.4 |
-9.4 |
0.780 |
1 |
0 |
0 |
0.124 |
23 |
|
[HEM]A:303 |
40 |
1 |
788 |
cf |
A |
x,y,z |
1_555 |
53 |
18 |
13867 |
359.6 |
-12.1 |
0.841 |
3 |
0 |
0 |
0.106 |
24 |
|
[CLA]B:201 |
28 |
1 |
1293 |
◊ |
A |
x,y,z |
1_555 |
37 |
12 |
13867 |
342.4 |
-7.1 |
0.433 |
0 |
0 |
0 |
0.029 |
25 |
|
[OPC]A:1002 |
34 |
1 |
1354 |
f |
F |
x,y,z |
1_555 |
37 |
10 |
3175 |
328.4 |
-8.2 |
0.903 |
0 |
0 |
0 |
0.424 |
26 |
|
F |
24 |
8 |
3175 |
◊ |
E |
x,y,z |
1_555 |
32 |
9 |
3149 |
306.0 |
-6.3 |
0.718 |
1 |
0 |
0 |
0.347 |
27 |
|
[TDS]B:1201 |
29 |
1 |
757 |
f |
A |
x,y,z |
1_555 |
31 |
13 |
13867 |
286.4 |
-7.9 |
0.539 |
0 |
0 |
0 |
0.062 |
28 |
|
[SQD]D:201 |
31 |
1 |
1199 |
f |
D |
x,y,z |
1_555 |
37 |
10 |
11209 |
283.7 |
-1.4 |
0.611 |
2 |
0 |
0 |
0.037 |
29 |
|
[UMQ]A:1102 |
23 |
1 |
809 |
f |
A |
x,y,z |
1_555 |
35 |
10 |
13867 |
266.6 |
-8.5 |
0.518 |
0 |
0 |
0 |
0.067 |
30 |
|
[OPC]A:1002 |
29 |
1 |
1354 |
◊ |
H |
x,y,z |
1_555 |
27 |
7 |
3023 |
241.2 |
-5.4 |
0.781 |
0 |
0 |
0 |
0.111 |
31 |
|
[TDS]B:1202 |
28 |
1 |
731 |
◊ |
B |
x,y,z |
1_555 |
24 |
9 |
13997 |
237.8 |
-6.2 |
0.706 |
0 |
0 |
0 |
0.025 |
32 |
|
E |
21 |
5 |
3149 |
◊ |
D |
x,y,z |
1_555 |
26 |
5 |
11209 |
222.3 |
-2.0 |
0.674 |
3 |
1 |
0 |
0.031 |
33 |
|
[UMQ]A:1103 |
26 |
1 |
792 |
f |
A |
x,y,z |
1_555 |
28 |
8 |
13867 |
222.1 |
-2.8 |
0.844 |
4 |
0 |
0 |
0.036 |
34 |
|
[TDS]B:1201 |
26 |
1 |
757 |
◊ |
B |
x,y,z |
1_555 |
26 |
9 |
13997 |
221.8 |
-5.7 |
0.722 |
0 |
0 |
0 |
0.023 |
35 |
|
[UMQ]A:1101 |
25 |
1 |
768 |
◊ |
A |
x,y,z |
1_555 |
26 |
9 |
13867 |
215.3 |
-2.8 |
0.818 |
4 |
0 |
0 |
0.018 |
36 |
|
[UMQ]A:1102 |
20 |
1 |
809 |
◊ |
A |
x,x-y+1,-z+1/6 |
12_565 |
21 |
7 |
13867 |
209.4 |
-3.2 |
0.644 |
0 |
0 |
0 |
0.024 |
37 |
|
[UMQ]A:1101 |
24 |
1 |
768 |
f |
C |
x,y,z |
1_555 |
33 |
9 |
16959 |
202.6 |
-5.6 |
0.589 |
0 |
0 |
0 |
0.129 |
38 |
|
[BCR]G:101 |
24 |
1 |
976 |
◊ |
G |
x,y,z |
1_555 |
24 |
7 |
3717 |
198.8 |
-2.5 |
0.745 |
0 |
0 |
0 |
0.019 |
39 |
|
H |
20 |
6 |
3023 |
◊ |
A |
x,y,z |
1_555 |
20 |
8 |
13867 |
181.3 |
-2.4 |
0.644 |
1 |
0 |
0 |
0.009 |
40 |
|
F |
14 |
5 |
3175 |
◊ |
C |
x,y,z |
1_555 |
22 |
9 |
16959 |
180.2 |
-2.6 |
0.624 |
0 |
0 |
0 |
0.033 |
41 |
|
[BCR]G:101 |
19 |
1 |
976 |
f |
A |
x,y,z |
1_555 |
16 |
7 |
13867 |
174.1 |
-4.6 |
0.249 |
0 |
0 |
0 |
0.037 |
42 |
|
[TDS]B:1202 |
22 |
1 |
731 |
cf |
[HEM]A:303 |
x,y,z |
1_555 |
28 |
1 |
788 |
169.6 |
-6.0 |
0.998 |
0 |
0 |
0 |
0.048 |
43 |
|
D |
12 |
6 |
11209 |
◊ |
B |
x,y,z |
1_555 |
15 |
5 |
13997 |
169.1 |
-4.8 |
0.172 |
0 |
0 |
0 |
0.027 |
44 |
|
[OPC]A:1002 |
17 |
1 |
1354 |
◊ |
E |
x,y,z |
1_555 |
22 |
5 |
3149 |
168.4 |
-4.4 |
0.938 |
0 |
0 |
0 |
0.229 |
45 |
|
C |
22 |
8 |
16959 |
◊ |
A |
x,y,z |
1_555 |
21 |
5 |
13867 |
167.0 |
0.1 |
0.889 |
1 |
1 |
0 |
0.002 |
46 |
|
[HEM]A:303 |
20 |
1 |
788 |
◊ |
B |
x,y,z |
1_555 |
19 |
7 |
13997 |
158.9 |
-5.8 |
0.768 |
0 |
0 |
0 |
0.023 |
47 |
|
[OPC]B:1001 |
18 |
1 |
1262 |
f |
[CLA]B:201 |
x,y,z |
1_555 |
23 |
1 |
1293 |
152.9 |
-3.9 |
0.744 |
0 |
0 |
0 |
0.064 |
48 |
|
[TDS]B:1202 |
10 |
1 |
731 |
f |
A |
x,y,z |
1_555 |
21 |
10 |
13867 |
139.2 |
-3.0 |
0.810 |
1 |
0 |
0 |
0.028 |
49 |
|
[BCR]G:101 |
17 |
1 |
976 |
◊ |
F |
x,y,z |
1_555 |
13 |
4 |
3175 |
132.1 |
-2.8 |
0.560 |
0 |
0 |
0 |
0.008 |
50 |
|
[BCR]G:101 |
17 |
1 |
976 |
◊ |
H |
x,y,z |
1_555 |
17 |
5 |
3023 |
127.3 |
-0.7 |
0.764 |
0 |
0 |
0 |
0.002 |
51 |
|
[UMQ]A:1104 |
16 |
1 |
769 |
f |
[UMQ]A:1103 |
x,y,z |
1_555 |
17 |
1 |
792 |
126.9 |
-2.5 |
0.762 |
0 |
0 |
0 |
0.020 |
52 |
|
H |
12 |
4 |
3023 |
◊ |
G |
x,y,z |
1_555 |
11 |
7 |
3717 |
115.5 |
-2.7 |
0.499 |
0 |
0 |
0 |
0.026 |
53 |
|
C |
14 |
4 |
16959 |
◊ |
G |
x-y,-y+1,-z |
8_565 |
13 |
4 |
3717 |
108.6 |
-0.1 |
0.844 |
0 |
0 |
0 |
0.000 |
54 |
|
[FES]D:200 |
4 |
1 |
235 |
cf |
D |
x,y,z |
1_555 |
17 |
11 |
11209 |
104.3 |
-14.1 |
0.739 |
4 |
0 |
0 |
0.261 |
55 |
|
B |
9 |
5 |
13997 |
◊ |
A |
x,x-y+1,-z+1/6 |
12_565 |
13 |
4 |
13867 |
102.7 |
-1.1 |
0.715 |
0 |
0 |
0 |
0.004 |
56 |
|
[OPC]A:1002 |
11 |
1 |
1354 |
◊ |
B |
x,y,z |
1_555 |
11 |
5 |
13997 |
102.3 |
-3.6 |
0.443 |
0 |
0 |
0 |
0.035 |
57 |
|
[UMQ]A:1104 |
11 |
1 |
769 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
13867 |
102.2 |
-3.7 |
0.544 |
1 |
0 |
0 |
0.033 |
58 |
|
[OPC]A:1002 |
16 |
1 |
1354 |
◊ |
G |
x,y,z |
1_555 |
8 |
3 |
3717 |
97.8 |
-2.9 |
0.439 |
0 |
0 |
0 |
0.037 |
59 |
|
G |
10 |
5 |
3717 |
◊ |
C |
x,y,z |
1_555 |
10 |
3 |
16959 |
94.6 |
0.6 |
0.828 |
1 |
1 |
0 |
0.000 |
60 |
|
[SQD]D:201 |
14 |
1 |
1199 |
◊ |
B |
x,y,z |
1_555 |
9 |
4 |
13997 |
87.7 |
1.3 |
0.815 |
1 |
0 |
0 |
0.000 |
61 |
|
[TDS]B:1201 |
6 |
1 |
757 |
◊ |
D |
x,x-y+1,-z+1/6 |
12_565 |
9 |
4 |
11209 |
77.3 |
-1.0 |
0.801 |
1 |
0 |
0 |
0.008 |
62 |
|
[OPC]A:1002 |
6 |
1 |
1354 |
◊ |
A |
x,y,z |
1_555 |
8 |
4 |
13867 |
76.7 |
-2.7 |
0.372 |
0 |
0 |
0 |
0.008 |
63 |
|
[HEM]A:303 |
24 |
1 |
788 |
f |
[HEM]A:302 |
x,y,z |
1_555 |
8 |
1 |
808 |
75.6 |
-3.0 |
0.894 |
0 |
0 |
0 |
0.023 |
64 |
|
[TDS]B:1201 |
8 |
1 |
757 |
◊ |
[CLA]B:201 |
x,y,z |
1_555 |
8 |
1 |
1293 |
74.8 |
-0.3 |
0.879 |
0 |
0 |
0 |
0.001 |
65 |
|
[UMQ]A:1104 |
14 |
1 |
769 |
◊ |
B |
x,y,z |
1_555 |
10 |
2 |
13997 |
72.7 |
-1.4 |
0.747 |
0 |
0 |
0 |
0.006 |
66 |
|
[SQD]D:201 |
14 |
1 |
1199 |
◊ |
[UMQ]A:1104 |
x,y,z |
1_555 |
10 |
1 |
769 |
72.4 |
0.5 |
0.722 |
0 |
0 |
0 |
0.000 |
67 |
|
[BCR]G:101 |
6 |
1 |
976 |
◊ |
B |
x,y,z |
1_555 |
13 |
5 |
13997 |
70.9 |
0.7 |
0.767 |
0 |
0 |
0 |
0.000 |
68 |
|
[UMQ]A:1101 |
7 |
1 |
768 |
◊ |
B |
x,y,z |
1_555 |
6 |
3 |
13997 |
70.2 |
-4.0 |
0.283 |
0 |
0 |
0 |
0.029 |
69 |
|
A |
7 |
2 |
13867 |
◊ |
C |
x-y+1,x+1,z+1/6 |
6_665 |
12 |
4 |
16959 |
67.6 |
1.4 |
0.933 |
1 |
1 |
0 |
0.000 |
70 |
|
[UMQ]A:1101 |
6 |
1 |
768 |
◊ |
D |
x,y,z |
1_555 |
8 |
3 |
11209 |
65.4 |
-4.7 |
0.278 |
0 |
0 |
0 |
0.054 |
71 |
|
[OPC]A:1002 |
7 |
1 |
1354 |
◊ |
C |
x,y,z |
1_555 |
8 |
3 |
16959 |
58.9 |
-0.4 |
0.655 |
1 |
0 |
0 |
0.011 |
72 |
|
[SQD]D:201 |
9 |
1 |
1199 |
◊ |
C |
x,y,z |
1_555 |
7 |
5 |
16959 |
58.2 |
0.6 |
0.685 |
2 |
0 |
0 |
0.004 |
73 |
|
D |
8 |
5 |
11209 |
◊ |
C |
x,x-y+1,-z+1/6 |
12_565 |
9 |
4 |
16959 |
55.4 |
-1.8 |
0.328 |
0 |
0 |
0 |
0.008 |
74 |
|
[CD]A:216 |
1 |
1 |
112 |
f |
C |
x,y,z |
1_555 |
5 |
2 |
16959 |
51.9 |
-5.1 |
0.000 |
0 |
0 |
0 |
0.116 |
75 |
|
[TDS]B:1202 |
2 |
1 |
731 |
◊ |
D |
x,y,z |
1_555 |
5 |
2 |
11209 |
45.7 |
-1.5 |
0.335 |
0 |
0 |
0 |
0.009 |
76 |
|
[HEM]A:301 |
2 |
1 |
773 |
◊ |
A |
x,x-y+1,-z+1/6 |
12_565 |
6 |
1 |
13867 |
42.4 |
-1.4 |
0.453 |
0 |
0 |
0 |
0.010 |
77 |
|
[HEM]A:303 |
2 |
1 |
788 |
◊ |
H |
x,y,z |
1_555 |
7 |
2 |
3023 |
42.0 |
-0.4 |
0.641 |
0 |
0 |
0 |
0.001 |
78 |
|
[TDS]B:1202 |
4 |
1 |
731 |
f |
[UMQ]A:1104 |
x,y,z |
1_555 |
4 |
1 |
769 |
41.6 |
-2.8 |
0.396 |
0 |
0 |
0 |
0.022 |
79 |
|
[BCR]G:101 |
4 |
1 |
976 |
◊ |
[OPC]A:1002 |
x,y,z |
1_555 |
4 |
1 |
1354 |
40.4 |
-1.2 |
0.608 |
0 |
0 |
0 |
0.004 |
80 |
|
[CD]A:216 |
1 |
1 |
112 |
◊ |
A |
x,y,z |
1_555 |
6 |
2 |
13867 |
39.6 |
-3.3 |
0.000 |
0 |
0 |
0 |
0.013 |
81 |
|
C |
3 |
1 |
16959 |
◊ |
A |
x-y,-y+1,-z |
8_565 |
5 |
1 |
13867 |
34.3 |
0.1 |
0.764 |
0 |
1 |
0 |
0.000 |
82 |
|
[UMQ]A:1102 |
3 |
1 |
809 |
◊ |
[UMQ]A:1103 |
x,x-y+1,-z+1/6 |
12_565 |
3 |
1 |
792 |
32.9 |
-2.0 |
0.320 |
0 |
0 |
0 |
0.015 |
83 |
|
[HEM]A:301 |
4 |
1 |
773 |
◊ |
B |
x,y,z |
1_555 |
3 |
3 |
13997 |
26.2 |
-0.4 |
0.867 |
0 |
0 |
0 |
0.002 |
84 |
|
[OPC]B:1001 |
5 |
1 |
1262 |
◊ |
A |
x,y,z |
1_555 |
4 |
2 |
13867 |
25.7 |
0.7 |
0.949 |
1 |
0 |
0 |
0.000 |
85 |
|
F |
4 |
2 |
3175 |
◊ |
B |
x,y,z |
1_555 |
5 |
3 |
13997 |
23.2 |
0.1 |
0.869 |
0 |
0 |
0 |
0.000 |
86 |
|
[UMQ]A:1102 |
1 |
1 |
809 |
◊ |
[UMQ]A:1102 |
x,x-y+1,-z+1/6 |
12_565 |
1 |
1 |
809 |
21.4 |
-1.0 |
0.324 |
0 |
0 |
0 |
0.004 |
87 |
|
[FES]D:200 |
2 |
1 |
235 |
◊ |
[TDS]B:1201 |
x,x-y+1,-z+1/6 |
12_565 |
2 |
1 |
757 |
15.2 |
-1.6 |
0.000 |
0 |
0 |
0 |
0.010 |
88 |
|
[UMQ]A:1104 |
2 |
1 |
769 |
◊ |
D |
x,y,z |
1_555 |
2 |
1 |
11209 |
14.4 |
0.4 |
0.806 |
0 |
0 |
0 |
0.000 |
89 |
|
[HEM]A:302 |
1 |
1 |
808 |
◊ |
B |
x,y,z |
1_555 |
2 |
1 |
13997 |
13.7 |
-0.4 |
0.474 |
0 |
0 |
0 |
0.002 |
90 |
|
[FES]D:200 |
2 |
1 |
235 |
◊ |
A |
x,x-y+1,-z+1/6 |
12_565 |
3 |
1 |
13867 |
12.9 |
-1.2 |
0.000 |
0 |
0 |
0 |
0.007 |
91 |
|
[UMQ]A:1103 |
1 |
1 |
792 |
◊ |
A |
x,x-y+1,-z+1/6 |
12_565 |
2 |
2 |
13867 |
11.5 |
-1.3 |
0.170 |
0 |
0 |
0 |
0.010 |
92 |
|
[TDS]B:1202 |
1 |
1 |
731 |
◊ |
H |
x,y,z |
1_555 |
1 |
1 |
3023 |
9.2 |
0.2 |
0.738 |
0 |
0 |
0 |
0.000 |
93 |
|
[TDS]B:1202 |
2 |
1 |
731 |
◊ |
C |
x,y,z |
1_555 |
1 |
1 |
16959 |
8.0 |
-0.3 |
0.473 |
0 |
0 |
0 |
0.000 |
94 |
|
[FES]D:200 |
1 |
1 |
235 |
◊ |
B |
x,x-y+1,-z+1/6 |
12_565 |
1 |
1 |
13997 |
7.7 |
-0.9 |
0.000 |
0 |
0 |
0 |
0.015 |
95 |
|
[UMQ]A:1104 |
1 |
1 |
769 |
◊ |
C |
x,y,z |
1_555 |
2 |
1 |
16959 |
5.6 |
0.1 |
0.661 |
0 |
0 |
0 |
0.000 |
96 |
|
[BCR]G:101 |
1 |
1 |
976 |
f |
[HEM]A:303 |
x,y,z |
1_555 |
1 |
1 |
788 |
3.4 |
-0.1 |
0.741 |
0 |
0 |
0 |
0.000 |
|