Name of Query Ligand: 3d2r_ADP_B_1
Name of Template Ligand: 1f9a_ATP_C_1
Atom Number of Query Ligand: 27
Atom Number of Template Ligand: 31
Rigid LS-align Results
-
PC-score:
PC-score = 0.8408 P-value = 0.000995 (if normalized by atom number of Query Ligand)
PC-score = 0.7323 P-value = 0.006563 (if normalized by atom number of Template Ligand)
(You should use PC-score normalized by the atom number of the reference ligand)
-
Jaccard Ratio: 0.4500
-
RMSDLS: 2.0619
-
Alignment Information:
(":" denotes aligned atom pairs of d < 1.0 A, "." denotes other aligned atoms)
Query Atom Index: |
|
7 |
10 |
11 |
12 |
13 |
15 |
16 |
17 |
18 |
19 |
20 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
Query Atom Type: |
|
O |
C |
C |
O |
C |
C |
O |
C |
N |
C |
N |
C |
C |
N |
N |
C |
N |
C |
Aligned Tag: |
|
: |
: |
: |
: |
. |
: |
. |
: |
: |
: |
: |
: |
: |
: |
: |
: |
: |
: |
Templ Atom Type: |
|
O |
C |
C |
O |
C |
C |
O |
C |
N |
C |
N |
C |
C |
N |
N |
C |
N |
C |
Templ Atom Index: |
|
10 |
14 |
15 |
16 |
17 |
19 |
18 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
28 |
29 |
30 |
31 |
|
Flexible LS-align Results
-
PC-score:
PC-score = 0.9031 P-value = 0.000331 (if normalized by atom number of Query Ligand)
PC-score = 0.7866 P-value = 0.002517 (if normalized by atom number of Template Ligand)
(You should use PC-score normalized by the atom number of the reference ligand)
-
Jaccard Ratio: 0.7576
-
RMSDLS: 1.0289
-
Alignment Information:
(":" denotes aligned atom pairs of d < 1.0 A, "." denotes other aligned atoms)
Query Atom Index: |
|
1 |
3 |
4 |
5 |
6 |
7 |
8 |
9 |
10 |
11 |
12 |
13 |
15 |
16 |
17 |
18 |
19 |
20 |
21 |
22 |
23 |
24 |
25 |
26 |
Query Atom Type: |
|
P |
O |
O |
P |
O |
O |
O |
O |
C |
C |
O |
C |
C |
O |
C |
N |
C |
N |
C |
C |
N |
N |
C |
N |
Aligned Tag: |
|
. |
: |
. |
: |
: |
: |
: |
: |
: |
: |
: |
. |
: |
. |
: |
: |
: |
: |
: |
: |
: |
: |
: |
: |
Templ Atom Type: |
|
P |
O |
O |
P |
O |
O |
O |
O |
C |
C |
O |
C |
C |
O |
C |
N |
C |
N |
C |
C |
N |
N |
C |
N |
Templ Atom Index: |
|
5 |
7 |
8 |
9 |
11 |
10 |
12 |
13 |
14 |
15 |
16 |
17 |
19 |
18 |
21 |
22 |
23 |
24 |
25 |
26 |
27 |
28 |
29 |
30 |
|
Query Atom Index: |
|
27 |
Query Atom Type: |
|
C |
Aligned Tag: |
|
: |
Templ Atom Type: |
|
C |
Templ Atom Index: |
|
31 |
|
Visualization (Query ligand in yellow and template ligand in red)
|