| ## |
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 |
|
B |
135 |
42 |
18757 |
◊ |
A |
x,y,z |
1_555 |
141 |
45 |
18879 |
1182.6 |
-7.5 |
0.815 |
11 |
4 |
0 |
0.027 |
| 2 |
2 |
|
[HEM]A:304 |
43 |
1 |
787 |
cf |
A |
x,y,z |
1_555 |
81 |
29 |
18879 |
586.4 |
-22.3 |
0.520 |
3 |
0 |
0 |
0.098 |
3 |
|
[HEM]B:304 |
43 |
1 |
792 |
cf |
B |
x,y,z |
1_555 |
83 |
29 |
18757 |
582.5 |
-21.5 |
0.583 |
3 |
0 |
0 |
0.098 |
| Average: |
584.5 |
-21.9 |
0.552 |
3 |
0 |
0 |
0.098 |
| 3 |
4 |
|
[HEM]A:302 |
43 |
1 |
840 |
cf |
A |
x,y,z |
1_555 |
75 |
27 |
18879 |
578.5 |
-19.7 |
0.692 |
6 |
0 |
0 |
0.093 |
5 |
|
[HEM]B:302 |
43 |
1 |
834 |
cf |
B |
x,y,z |
1_555 |
69 |
27 |
18757 |
564.6 |
-20.1 |
0.610 |
4 |
0 |
0 |
0.093 |
| Average: |
571.6 |
-19.9 |
0.651 |
5 |
0 |
0 |
0.093 |
| 4 |
6 |
|
[HEM]B:303 |
43 |
1 |
825 |
cf |
B |
x,y,z |
1_555 |
83 |
30 |
18757 |
578.1 |
-24.2 |
0.259 |
1 |
0 |
0 |
0.102 |
7 |
|
[HEM]A:303 |
43 |
1 |
820 |
cf |
A |
x,y,z |
1_555 |
80 |
29 |
18879 |
578.0 |
-23.9 |
0.253 |
0 |
0 |
0 |
0.102 |
| Average: |
578.0 |
-24.1 |
0.256 |
1 |
0 |
0 |
0.102 |
| 5 |
8 |
|
[HEM]B:301 |
43 |
1 |
830 |
cf |
B |
x,y,z |
1_555 |
73 |
25 |
18757 |
574.4 |
-24.2 |
0.154 |
1 |
0 |
0 |
0.102 |
9 |
|
[HEM]A:301 |
43 |
1 |
824 |
cf |
A |
x,y,z |
1_555 |
74 |
26 |
18879 |
563.9 |
-23.7 |
0.154 |
0 |
0 |
0 |
0.102 |
| Average: |
569.2 |
-24.0 |
0.154 |
1 |
0 |
0 |
0.102 |
| 6 |
10 |
|
[HEM]B:306 |
43 |
1 |
837 |
cf |
B |
x,y,z |
1_555 |
76 |
33 |
18757 |
551.6 |
-22.8 |
0.241 |
2 |
0 |
0 |
0.099 |
11 |
|
[HEM]A:306 |
42 |
1 |
836 |
cf |
A |
x,y,z |
1_555 |
74 |
29 |
18879 |
543.9 |
-22.5 |
0.238 |
2 |
0 |
0 |
0.099 |
| Average: |
547.7 |
-22.6 |
0.239 |
2 |
0 |
0 |
0.099 |
| 7 |
12 |
|
[HEM]A:309 |
43 |
1 |
802 |
cf |
A |
x,y,z |
1_555 |
71 |
25 |
18879 |
539.1 |
-23.4 |
0.287 |
5 |
0 |
0 |
0.105 |
13 |
|
[HEM]B:309 |
43 |
1 |
798 |
cf |
B |
x,y,z |
1_555 |
74 |
25 |
18757 |
506.4 |
-22.2 |
0.298 |
5 |
0 |
0 |
0.105 |
| Average: |
522.7 |
-22.8 |
0.292 |
5 |
0 |
0 |
0.105 |
| 8 |
14 |
|
[HEM]A:307 |
42 |
1 |
809 |
cf |
A |
x,y,z |
1_555 |
67 |
21 |
18879 |
523.0 |
-17.5 |
0.596 |
2 |
0 |
0 |
0.078 |
15 |
|
[HEM]B:307 |
43 |
1 |
817 |
cf |
B |
x,y,z |
1_555 |
77 |
21 |
18757 |
522.2 |
-17.6 |
0.669 |
2 |
0 |
0 |
0.078 |
| Average: |
522.6 |
-17.6 |
0.633 |
2 |
0 |
0 |
0.078 |
| 9 |
16 |
|
[HEM]A:308 |
43 |
1 |
801 |
cf |
A |
x,y,z |
1_555 |
65 |
23 |
18879 |
522.4 |
-19.4 |
0.423 |
2 |
0 |
0 |
0.090 |
17 |
|
[HEM]B:308 |
42 |
1 |
797 |
cf |
B |
x,y,z |
1_555 |
60 |
23 |
18757 |
515.1 |
-20.6 |
0.302 |
4 |
0 |
0 |
0.090 |
| Average: |
518.7 |
-20.0 |
0.363 |
3 |
0 |
0 |
0.090 |
| 10 |
18 |
|
A |
48 |
20 |
18879 |
x |
A |
-x,y-1/2,-z |
2_545 |
52 |
15 |
18879 |
513.6 |
-4.0 |
0.414 |
3 |
1 |
0 |
0.000 |
| 11 |
19 |
|
[HEM]B:305 |
43 |
1 |
793 |
cf |
B |
x,y,z |
1_555 |
72 |
23 |
18757 |
457.8 |
-20.2 |
0.263 |
2 |
0 |
0 |
0.087 |
20 |
|
[HEM]A:305 |
43 |
1 |
792 |
cf |
A |
x,y,z |
1_555 |
68 |
23 |
18879 |
444.3 |
-19.5 |
0.242 |
2 |
0 |
0 |
0.087 |
| Average: |
451.1 |
-19.8 |
0.252 |
2 |
0 |
0 |
0.087 |
| 12 |
21 |
|
A |
29 |
8 |
18879 |
◊ |
B |
x-1,y,z |
1_455 |
32 |
10 |
18757 |
281.7 |
-1.6 |
0.650 |
5 |
0 |
0 |
0.000 |
| 13 |
22 |
|
B |
29 |
10 |
18757 |
◊ |
A |
-x,y-1/2,-z-1 |
2_544 |
22 |
6 |
18879 |
235.3 |
-0.6 |
0.759 |
6 |
6 |
0 |
0.000 |
| 14 |
23 |
|
B |
23 |
10 |
18757 |
x |
B |
-x,y-1/2,-z-1 |
2_544 |
24 |
7 |
18757 |
210.8 |
0.0 |
0.799 |
1 |
2 |
0 |
0.000 |
| 15 |
24 |
|
[HEM]B:305 |
13 |
1 |
793 |
◊ |
A |
x,y,z |
1_555 |
14 |
7 |
18879 |
117.6 |
-4.1 |
0.526 |
1 |
0 |
0 |
0.018 |
25 |
|
[HEM]A:305 |
12 |
1 |
792 |
◊ |
B |
x,y,z |
1_555 |
13 |
7 |
18757 |
113.9 |
-3.5 |
0.589 |
1 |
0 |
0 |
0.018 |
| Average: |
115.7 |
-3.8 |
0.558 |
1 |
0 |
0 |
0.018 |
| 16 |
26 |
|
A |
14 |
5 |
18879 |
◊ |
B |
-x,y-1/2,-z-1 |
2_544 |
10 |
3 |
18757 |
100.9 |
-0.6 |
0.654 |
2 |
0 |
0 |
0.000 |
| 17 |
27 |
|
[ACT]A:293 |
4 |
1 |
182 |
f |
A |
x,y,z |
1_555 |
21 |
9 |
18879 |
97.2 |
-0.6 |
0.754 |
1 |
0 |
0 |
0.002 |
| 18 |
28 |
|
[ACT]B:294 |
4 |
1 |
184 |
◊ |
B |
x,y,z |
1_555 |
10 |
6 |
18757 |
91.3 |
-0.7 |
0.683 |
1 |
0 |
0 |
0.000 |
| 19 |
29 |
|
A |
12 |
4 |
18879 |
◊ |
B |
-x,y-1/2,-z |
2_545 |
5 |
2 |
18757 |
87.3 |
-0.5 |
0.510 |
1 |
0 |
0 |
0.000 |
| 20 |
30 |
|
[HEM]A:306 |
8 |
1 |
836 |
◊ |
B |
x,y,z |
1_555 |
12 |
4 |
18757 |
87.0 |
-3.3 |
0.581 |
1 |
0 |
0 |
0.015 |
31 |
|
[HEM]B:306 |
8 |
1 |
837 |
◊ |
A |
x,y,z |
1_555 |
13 |
4 |
18879 |
82.2 |
-3.5 |
0.514 |
0 |
0 |
0 |
0.015 |
| Average: |
84.6 |
-3.4 |
0.547 |
1 |
0 |
0 |
0.015 |
| 21 |
32 |
|
[HEM]A:301 |
8 |
1 |
824 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
11 |
2 |
18879 |
80.5 |
-2.1 |
0.766 |
0 |
0 |
0 |
0.000 |
| 22 |
33 |
|
[HEM]B:309 |
12 |
1 |
798 |
◊ |
B |
-x,y-1/2,-z-1 |
2_544 |
11 |
2 |
18757 |
79.9 |
-1.8 |
0.723 |
0 |
0 |
0 |
0.000 |
| 23 |
34 |
|
[ACT]A:294 |
4 |
1 |
182 |
◊ |
A |
x,y,z |
1_555 |
15 |
4 |
18879 |
78.9 |
0.2 |
0.804 |
1 |
0 |
0 |
0.000 |
| 24 |
35 |
|
[ACT]B:293 |
4 |
1 |
181 |
◊ |
B |
x,y,z |
1_555 |
15 |
4 |
18757 |
78.5 |
0.4 |
0.817 |
2 |
0 |
0 |
0.000 |
| 25 |
36 |
|
[ACT]A:295 |
4 |
1 |
183 |
f |
A |
x,y,z |
1_555 |
14 |
6 |
18879 |
77.1 |
-1.3 |
0.597 |
0 |
0 |
0 |
0.003 |
| 26 |
37 |
|
[HEM]B:303 |
12 |
1 |
825 |
f |
[HEM]B:301 |
x,y,z |
1_555 |
4 |
1 |
830 |
74.5 |
-2.4 |
0.771 |
0 |
0 |
0 |
0.010 |
38 |
|
[HEM]A:303 |
14 |
1 |
820 |
f |
[HEM]A:301 |
x,y,z |
1_555 |
4 |
1 |
824 |
74.4 |
-2.4 |
0.760 |
0 |
0 |
0 |
0.010 |
| Average: |
74.4 |
-2.4 |
0.766 |
0 |
0 |
0 |
0.010 |
| 27 |
39 |
|
[HEM]B:309 |
4 |
1 |
798 |
f |
[HEM]B:308 |
x,y,z |
1_555 |
13 |
1 |
797 |
69.8 |
-2.2 |
0.798 |
0 |
0 |
0 |
0.009 |
40 |
|
[HEM]A:309 |
4 |
1 |
802 |
f |
[HEM]A:308 |
x,y,z |
1_555 |
11 |
1 |
801 |
69.4 |
-2.2 |
0.804 |
0 |
0 |
0 |
0.009 |
| Average: |
69.6 |
-2.2 |
0.801 |
0 |
0 |
0 |
0.009 |
| 28 |
41 |
|
[HEM]B:308 |
9 |
1 |
797 |
f |
[HEM]B:306 |
x,y,z |
1_555 |
5 |
1 |
837 |
68.9 |
-2.2 |
0.871 |
0 |
0 |
0 |
0.009 |
42 |
|
[HEM]A:308 |
9 |
1 |
801 |
f |
[HEM]A:306 |
x,y,z |
1_555 |
5 |
1 |
836 |
67.3 |
-2.2 |
0.870 |
0 |
0 |
0 |
0.009 |
| Average: |
68.1 |
-2.2 |
0.871 |
0 |
0 |
0 |
0.009 |
| 29 |
43 |
|
[HEM]B:305 |
4 |
1 |
793 |
f |
[HEM]B:303 |
x,y,z |
1_555 |
10 |
1 |
825 |
64.5 |
-2.1 |
0.797 |
0 |
0 |
0 |
0.009 |
44 |
|
[HEM]A:305 |
4 |
1 |
792 |
f |
[HEM]A:303 |
x,y,z |
1_555 |
11 |
1 |
820 |
62.3 |
-2.0 |
0.798 |
0 |
0 |
0 |
0.009 |
| Average: |
63.4 |
-2.0 |
0.798 |
0 |
0 |
0 |
0.009 |
| 30 |
45 |
|
[ACT]A:293 |
4 |
1 |
182 |
◊ |
A |
-x,y-1/2,-z |
2_545 |
8 |
3 |
18879 |
63.7 |
0.1 |
0.791 |
1 |
0 |
0 |
0.000 |
| 31 |
46 |
|
[HEM]A:309 |
3 |
1 |
802 |
◊ |
B |
x-1,y,z |
1_455 |
10 |
4 |
18757 |
62.3 |
-1.6 |
0.543 |
0 |
0 |
0 |
0.000 |
| 32 |
47 |
|
[ACT]B:293 |
4 |
1 |
181 |
f |
A |
x,y,z |
1_555 |
9 |
4 |
18879 |
58.8 |
-1.0 |
0.524 |
0 |
0 |
0 |
0.002 |
| 33 |
48 |
|
[ACT]A:294 |
4 |
1 |
182 |
f |
B |
x,y,z |
1_555 |
9 |
4 |
18757 |
58.1 |
-1.1 |
0.477 |
0 |
0 |
0 |
0.002 |
| 34 |
49 |
|
[HEM]A:305 |
14 |
1 |
792 |
f |
[ACT]A:295 |
x,y,z |
1_555 |
3 |
1 |
183 |
49.4 |
-1.0 |
0.829 |
0 |
0 |
0 |
0.002 |
| 35 |
50 |
|
[ACT]B:294 |
4 |
1 |
184 |
f |
B |
-x,y-1/2,-z-1 |
2_544 |
4 |
2 |
18757 |
47.4 |
-0.8 |
0.528 |
1 |
0 |
0 |
0.003 |
| 36 |
51 |
|
[HEM]B:307 |
3 |
1 |
817 |
f |
[HEM]B:306 |
x,y,z |
1_555 |
9 |
1 |
837 |
46.3 |
-1.5 |
0.791 |
0 |
0 |
0 |
0.006 |
52 |
|
[HEM]A:307 |
3 |
1 |
809 |
f |
[HEM]A:306 |
x,y,z |
1_555 |
9 |
1 |
836 |
45.3 |
-1.5 |
0.793 |
0 |
0 |
0 |
0.006 |
| Average: |
45.8 |
-1.5 |
0.792 |
0 |
0 |
0 |
0.006 |
| 37 |
53 |
|
[HEM]B:305 |
3 |
1 |
793 |
◊ |
[HEM]A:307 |
x,y,z |
1_555 |
3 |
1 |
809 |
44.0 |
-1.4 |
0.654 |
0 |
0 |
0 |
0.006 |
54 |
|
[HEM]B:307 |
3 |
1 |
817 |
◊ |
[HEM]A:305 |
x,y,z |
1_555 |
3 |
1 |
792 |
42.6 |
-1.4 |
0.654 |
0 |
0 |
0 |
0.006 |
| Average: |
43.3 |
-1.4 |
0.654 |
0 |
0 |
0 |
0.006 |
| 38 |
55 |
|
[HEM]B:302 |
3 |
1 |
834 |
f |
[HEM]B:301 |
x,y,z |
1_555 |
7 |
1 |
830 |
40.9 |
-1.3 |
0.818 |
0 |
0 |
0 |
0.006 |
56 |
|
[HEM]A:302 |
3 |
1 |
840 |
f |
[HEM]A:301 |
x,y,z |
1_555 |
9 |
1 |
824 |
40.3 |
-1.3 |
0.816 |
0 |
0 |
0 |
0.006 |
| Average: |
40.6 |
-1.3 |
0.817 |
0 |
0 |
0 |
0.006 |
| 39 |
57 |
|
[HEM]B:309 |
5 |
1 |
798 |
◊ |
A |
-x,y-1/2,-z-1 |
2_544 |
5 |
2 |
18879 |
38.3 |
-0.5 |
0.845 |
0 |
0 |
0 |
0.000 |
| 40 |
58 |
|
A |
7 |
3 |
18879 |
◊ |
[HEM]A:308 |
-x,y-1/2,-z |
2_545 |
4 |
1 |
801 |
37.4 |
-1.5 |
0.570 |
0 |
0 |
0 |
0.000 |
| 41 |
59 |
|
B |
8 |
4 |
18757 |
◊ |
[HEM]B:302 |
-x,y-1/2,-z-1 |
2_544 |
5 |
1 |
834 |
32.4 |
-1.2 |
0.745 |
0 |
0 |
0 |
0.000 |
| 42 |
60 |
|
[HEM]A:305 |
3 |
1 |
792 |
f |
[ACT]B:293 |
x,y,z |
1_555 |
2 |
1 |
181 |
29.4 |
-0.9 |
0.614 |
0 |
0 |
0 |
0.002 |
| 43 |
61 |
|
[HEM]B:305 |
3 |
1 |
793 |
f |
[ACT]A:294 |
x,y,z |
1_555 |
1 |
1 |
182 |
29.2 |
-0.9 |
0.439 |
0 |
0 |
0 |
0.002 |
| 44 |
62 |
|
[ACT]A:295 |
3 |
1 |
183 |
◊ |
B |
x,y,z |
1_555 |
2 |
2 |
18757 |
17.0 |
0.5 |
0.877 |
0 |
0 |
0 |
0.000 |
| 45 |
63 |
|
[HEM]A:307 |
2 |
1 |
809 |
◊ |
B |
x,y,z |
1_555 |
5 |
2 |
18757 |
15.2 |
-0.5 |
0.616 |
0 |
0 |
0 |
0.002 |
64 |
|
[HEM]B:307 |
2 |
1 |
817 |
◊ |
A |
x,y,z |
1_555 |
5 |
2 |
18879 |
12.8 |
-0.5 |
0.616 |
0 |
0 |
0 |
0.002 |
| Average: |
14.0 |
-0.5 |
0.616 |
0 |
0 |
0 |
0.002 |
| 46 |
65 |
|
[HEM]B:308 |
1 |
1 |
797 |
f |
[HEM]B:304 |
x,y,z |
1_555 |
2 |
1 |
792 |
14.6 |
-0.5 |
0.583 |
0 |
0 |
0 |
0.002 |
66 |
|
[HEM]A:308 |
1 |
1 |
801 |
f |
[HEM]A:304 |
x,y,z |
1_555 |
2 |
1 |
787 |
13.9 |
-0.4 |
0.568 |
0 |
0 |
0 |
0.002 |
| Average: |
14.3 |
-0.5 |
0.575 |
0 |
0 |
0 |
0.002 |
| 47 |
67 |
|
[HEM]A:302 |
1 |
1 |
840 |
◊ |
B |
x,y,z |
1_555 |
1 |
1 |
18757 |
13.5 |
-0.9 |
0.228 |
0 |
0 |
0 |
0.004 |
68 |
|
[HEM]B:302 |
1 |
1 |
834 |
◊ |
A |
x,y,z |
1_555 |
1 |
1 |
18879 |
11.5 |
-0.8 |
0.245 |
0 |
0 |
0 |
0.004 |
| Average: |
12.5 |
-0.9 |
0.236 |
0 |
0 |
0 |
0.004 |
| 48 |
69 |
|
[HEM]A:306 |
1 |
1 |
836 |
f |
[HEM]A:304 |
x,y,z |
1_555 |
2 |
1 |
787 |
12.9 |
-0.4 |
0.584 |
0 |
0 |
0 |
0.002 |
70 |
|
[HEM]B:306 |
1 |
1 |
837 |
f |
[HEM]B:304 |
x,y,z |
1_555 |
2 |
1 |
792 |
11.7 |
-0.4 |
0.653 |
0 |
0 |
0 |
0.002 |
| Average: |
12.3 |
-0.4 |
0.618 |
0 |
0 |
0 |
0.002 |
| 49 |
71 |
|
[HEM]A:303 |
3 |
1 |
820 |
f |
[HEM]A:302 |
x,y,z |
1_555 |
1 |
1 |
840 |
11.6 |
-0.4 |
0.706 |
0 |
0 |
0 |
0.001 |
72 |
|
[HEM]B:303 |
3 |
1 |
825 |
f |
[HEM]B:302 |
x,y,z |
1_555 |
1 |
1 |
834 |
10.5 |
-0.3 |
0.704 |
0 |
0 |
0 |
0.001 |
| Average: |
11.0 |
-0.4 |
0.705 |
0 |
0 |
0 |
0.001 |
| 50 |
73 |
|
[HEM]B:307 |
2 |
1 |
817 |
◊ |
[ACT]A:295 |
x,y,z |
1_555 |
1 |
1 |
183 |
11.4 |
-0.0 |
0.654 |
0 |
0 |
0 |
0.000 |
| 51 |
74 |
|
A |
1 |
1 |
18879 |
◊ |
[HEM]A:306 |
-x,y-1/2,-z |
2_545 |
1 |
1 |
836 |
2.4 |
-0.1 |
0.689 |
0 |
0 |
0 |
0.000 |
| 52 |
75 |
|
[HEM]A:305 |
1 |
1 |
792 |
f |
[HEM]A:301 |
x,y,z |
1_555 |
1 |
1 |
824 |
0.9 |
-0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
| 53 |
76 |
|
[HEM]B:309 |
1 |
1 |
798 |
f |
[HEM]B:306 |
x,y,z |
1_555 |
1 |
1 |
837 |
0.6 |
-0.0 |
1.000 |
0 |
0 |
0 |
0.000 |
|