Result of 1334542730JR (serial #: 442072) Task name: SCOP_acid_proteases
This idTarget task has been finished.
You may download the result.
Task Infomation
Task ID:
1334542730JR
Seiral #:
442072
Task Name:
SCOP_acid_proteases
Submitted at
2012-04-16 10:18:52
Finished at
2012-04-16 17:00:07
Current time:
2024-04-27 04:21:03
Ligand file name: DRV_resp.pdbqt
Protein set: User-edited list (479 targets)
Charge models for Ligand/Protein: RESP/Amber PARM99SB
Docking parameters
Number of individuals:
100
Number of generations:
10000
Number of local search iterations:
500
Number of runs:
10
email was provided
The PDB entries with the same target name are merged in this table. You can click on to expand or collapse the next layer. Only those with ΔGpred lower than -5 kcal/mol are shown below.
Protein name
PDB ID
ΔGpred (kcal/mol)
Kipred
Z-score
ligand poses
PDB link
Beta-secretase 1
-11.45
4.0nM
-0.29
-11.29
5.3nM
-0.60
-11.27
5.5nM
-0.19
-11.21
6.1nM
-0.15
-11.06
7.8nM
-0.06
-11.03
8.2nM
-0.04
-10.97
9.1nM
-0.01
-10.94
9.6nM
0.01
-10.90
10.2nM
-0.33
-10.76
12.9nM
-0.23
-10.28
29.1nM
0.41
-10.21
32.8nM
0.15
-9.84
61.2nM
0.41
-9.82
63.3nM
0.68
-9.64
85.7nM
0.79
-9.61
90.2nM
0.81
-9.60
91.7nM
0.81
-9.58
94.9nM
0.59
-9.54
101.5nM
0.85
-9.51
106.8nM
0.64
-9.46
116.2nM
0.90
-9.38
133.0nM
0.73
-9.36
137.5nM
0.96
-9.32
147.1nM
0.98
-9.24
168.4nM
1.03
-9.24
168.4nM
1.03
-9.13
202.8nM
1.09
-8.90
298.9nM
1.07
-8.80
353.9nM
1.29
-8.49
597.2nM
1.35
-8.37
731.3nM
1.55
-8.34
769.3nM
1.46
-8.33
782.4nM
1.46
-8.32
795.7nM
1.58
-8.29
837.1nM
1.60
-8.27
865.8nM
1.51
-8.23
926.3nM
1.63
-8.17
1.0uM
1.67
-8.16
1.0uM
1.58
-8.09
1.2uM
1.63
-8.00
1.4uM
1.69
-7.99
1.4uM
1.77
-7.83
1.8uM
1.87
-7.80
1.9uM
1.83
HIV-1 protease
-11.09
7.4nM
-0.46
-10.97
9.1nM
-0.37
-10.92
9.9nM
-0.34
-10.92
9.9nM
-0.34
-10.89
10.4nM
-0.32
-10.84
11.3nM
-0.28
-10.83
11.5nM
-0.28
-10.83
11.5nM
-0.28
-10.74
13.4nM
-0.21
-10.70
14.3nM
-0.19
-10.70
14.3nM
-0.19
-10.67
15.1nM
-0.17
-10.67
15.1nM
-0.17
-10.66
15.3nM
-0.16
-10.64
15.8nM
-0.15
-10.64
15.8nM
-0.15
-10.62
16.4nM
-0.13
-10.59
17.2nM
-0.11
-10.59
17.2nM
-0.11
-10.59
17.2nM
-0.11
-10.57
17.8nM
-0.10
-10.53
19.1nM
-0.07
-10.53
19.1nM
-0.07
-10.53
19.1nM
-0.07
-10.51
19.7nM
-0.05
-10.48
20.8nM
-0.03
-10.48
20.8nM
-0.03
-10.47
21.1nM
-0.03
-10.46
21.5nM
0.70
-10.46
21.5nM
-0.02
-10.46
21.5nM
-0.02
-10.46
21.5nM
-0.02
-10.44
22.2nM
-0.01
-10.43
22.6nM
0.00
-10.42
23.0nM
0.01
-10.40
23.8nM
0.02
-10.40
23.8nM
0.02
-10.39
24.2nM
0.03
-10.39
24.2nM
0.03
-10.37
25.0nM
0.04
-10.36
25.4nM
0.05
-10.35
25.9nM
0.06
-10.35
25.9nM
0.06
-10.31
27.7nM
0.08
-10.31
27.7nM
0.08
-10.31
27.7nM
0.08
-10.31
27.7nM
0.08
-10.31
27.7nM
0.08
-10.31
27.7nM
0.08
-10.29
28.6nM
0.10
-10.29
28.6nM
0.10
-10.28
29.1nM
0.11
-10.27
29.6nM
0.11
-10.27
29.6nM
0.11
-10.24
31.1nM
0.13
-10.23
31.7nM
0.14
-10.21
32.8nM
0.15
-10.21
32.8nM
0.15
-10.20
33.3nM
0.16
-10.20
33.3nM
0.16
-10.18
34.5nM
0.18
-10.13
37.5nM
0.21
-10.13
37.5nM
0.21
-10.12
38.1nM
0.22
-10.12
38.1nM
0.22
-10.11
38.8nM
0.22
-10.10
39.4nM
0.23
-10.10
39.4nM
0.23
-10.10
39.4nM
0.23
-10.07
41.5nM
0.25
-10.06
42.2nM
0.26
-10.06
42.2nM
0.26
-10.03
44.4nM
0.98
-10.03
44.4nM
0.28
-10.02
45.1nM
0.29
-10.02
45.1nM
0.29
-10.02
45.1nM
0.29
-10.02
45.1nM
0.29
-10.01
45.9nM
0.29
-10.00
46.7nM
0.30
-10.00
46.7nM
0.30
-9.99
47.5nM
0.31
-9.98
48.3nM
0.31
-9.97
49.1nM
0.32
-9.97
49.1nM
0.32
-9.96
49.9nM
0.33
-9.95
50.8nM
0.34
-9.93
52.5nM
0.35
-9.93
52.5nM
0.35
-9.93
52.5nM
0.35
-9.93
52.5nM
0.35
-9.91
54.3nM
0.36
-9.88
57.2nM
0.38
-9.87
58.1nM
0.39
-9.84
61.2nM
0.41
-9.84
61.2nM
0.41
-9.83
62.2nM
0.42
-9.81
64.3nM
0.43
-9.80
65.4nM
0.44
-9.80
65.4nM
0.44
-9.79
66.5nM
0.45
-9.77
68.8nM
0.46
-9.76
70.0nM
0.47
-9.75
71.2nM
0.47
-9.74
72.4nM
0.48
-9.74
72.4nM
0.48
-9.69
78.8nM
0.52
-9.69
78.8nM
0.52
-9.68
80.1nM
0.52
-9.67
81.5nM
0.53
-9.66
82.9nM
0.54
-9.65
84.3nM
0.54
-9.64
85.7nM
0.55
-9.61
90.2nM
0.57
-9.60
91.7nM
0.58
-9.58
94.9nM
0.59
-9.58
94.9nM
0.59
-9.46
116.2nM
0.68
-9.44
120.1nM
0.69
-9.42
124.3nM
0.70
-9.33
144.7nM
0.77
-9.30
152.2nM
0.79
-8.89
304.0nM
1.07
-8.70
419.0nM
1.21
-8.26
880.6nM
1.51
-7.98
1.4uM
1.71
-7.83
1.8uM
1.81
-7.76
2.0uM
1.86
Endothiapepsin
-10.83
11.5nM
-0.63
-10.83
11.5nM
-0.63
-10.50
20.1nM
-0.05
-10.42
23.0nM
0.01
-10.34
26.3nM
-0.19
-10.33
26.7nM
0.07
-10.29
28.6nM
-0.15
-10.25
30.6nM
0.13
-10.25
30.6nM
-0.11
-10.17
35.0nM
0.18
-9.98
48.3nM
0.31
-9.85
60.1nM
0.25
-9.72
74.9nM
0.50
-9.48
112.3nM
0.58
-9.46
116.2nM
0.60
-9.39
130.7nM
0.73
-9.34
142.2nM
0.76
-9.20
180.2nM
0.83
-9.18
186.3nM
0.87
-9.09
216.9nM
0.93
-8.97
265.6nM
1.04
-8.91
293.9nM
1.06
-8.85
325.3nM
1.10
-8.58
513.1nM
1.29
-8.08
1.2uM
1.64
-6.66
13.1uM
2.63
-6.29
24.5uM
2.88
-6.19
29.0uM
2.95
Gag-Pol polyprotein
-10.81
11.9nM
-0.26
-10.76
12.9nM
-0.23
-10.69
14.6nM
-0.18
-10.67
15.1nM
-0.17
-10.63
16.1nM
-0.14
-10.63
16.1nM
-0.14
-10.62
16.4nM
-0.13
-10.61
16.7nM
-0.12
-10.60
17.0nM
-0.12
-10.58
17.5nM
-0.10
-10.58
17.5nM
-0.10
-10.55
18.5nM
-0.08
-10.53
19.1nM
-0.07
-10.50
20.1nM
-0.05
-10.50
20.1nM
-0.05
-10.50
20.1nM
-0.05
-10.48
20.8nM
-0.03
-10.46
21.5nM
-0.02
-10.43
22.6nM
0.00
-10.42
23.0nM
0.01
-10.42
23.0nM
0.01
-10.39
24.2nM
0.03
-10.37
25.0nM
0.04
-10.35
25.9nM
0.06
-10.33
26.7nM
0.07
-10.33
26.7nM
0.07
-10.32
27.2nM
0.08
-10.31
27.7nM
0.08
-10.30
28.1nM
0.09
-10.30
28.1nM
0.09
-10.28
29.1nM
0.11
-10.28
29.1nM
0.11
-10.27
29.6nM
0.11
-10.27
29.6nM
0.11
-10.24
31.1nM
0.13
-10.23
31.7nM
0.14
-10.23
31.7nM
0.14
-10.23
31.7nM
0.14
-10.22
32.2nM
0.15
-10.20
33.3nM
0.16
-10.20
33.3nM
0.16
-10.20
33.3nM
0.16
-10.19
33.9nM
0.17
-10.16
35.6nM
0.19
-10.14
36.9nM
0.20
-10.13
37.5nM
0.21
-10.13
37.5nM
0.21
-10.10
39.4nM
0.23
-10.09
40.1nM
0.24
-10.08
40.8nM
0.24
-10.06
42.2nM
0.26
-10.05
42.9nM
0.27
-10.04
43.6nM
0.27
-10.03
44.4nM
0.28
-10.00
46.7nM
0.30
-9.99
47.5nM
0.31
-9.96
49.9nM
0.33
-9.96
49.9nM
0.33
-9.95
50.8nM
0.34
-9.93
52.5nM
0.35
-9.90
55.3nM
0.37
-9.85
60.1nM
0.40
-9.84
61.2nM
0.41
-9.80
65.4nM
0.44
-9.80
65.4nM
0.44
-9.79
66.5nM
0.45
-9.75
71.2nM
0.47
-9.74
72.4nM
0.48
-9.74
72.4nM
0.48
-9.72
74.9nM
0.50
-9.71
76.2nM
0.50
-9.69
78.8nM
0.52
-9.69
78.8nM
0.52
-9.66
82.9nM
0.54
-9.60
91.7nM
0.58
-9.60
91.7nM
0.58
-9.60
91.7nM
0.58
-9.59
93.3nM
0.59
-9.57
96.5nM
0.60
-9.49
110.4nM
0.66
-9.44
120.1nM
0.69
-9.41
126.4nM
0.71
-9.36
137.5nM
0.75
-9.34
142.2nM
0.76
-9.27
160.1nM
0.81
-9.27
160.1nM
0.81
-9.24
168.4nM
0.83
-9.23
171.3nM
0.84
-9.21
177.1nM
0.85
-9.17
189.5nM
0.88
-9.15
196.0nM
0.89
-9.12
206.2nM
0.91
-9.08
220.6nM
0.94
-8.99
256.8nM
1.00
-8.98
261.2nM
1.01
-8.98
261.2nM
1.01
-8.95
274.7nM
1.03
-8.91
293.9nM
1.06
-8.86
319.8nM
1.09
-8.85
325.3nM
1.10
-8.85
325.3nM
1.10
-8.53
558.2nM
1.32
-8.47
617.7nM
1.37
-8.46
628.3nM
1.37
-8.45
639.0nM
1.38
-7.88
1.7uM
1.78
-7.81
1.9uM
1.83
-7.43
3.6uM
2.09
-7.19
5.4uM
2.26
-7.16
5.6uM
2.28
-7.08
6.5uM
2.33
-6.99
7.5uM
2.40
-6.93
8.3uM
2.44
-6.89
8.9uM
2.47
-6.88
9.0uM
2.47
-6.78
10.7uM
2.54
-6.78
10.7uM
2.54
-6.69
12.5uM
2.61
-6.69
12.5uM
2.61
-6.68
12.7uM
2.61
-6.67
12.9uM
2.62
-6.65
13.3uM
2.63
-6.49
17.5uM
2.74
-6.35
22.1uM
2.84
-5.95
43.5uM
3.12
Pol protein
-10.66
15.3nM
-0.16
-10.58
17.5nM
-0.10
-9.57
96.5nM
0.60
-8.07
1.2uM
1.64
Pol polyprotein
-10.54
18.8nM
-0.08
-10.38
24.6nM
0.04
-10.28
29.1nM
0.11
-10.06
42.2nM
0.26
-10.00
46.7nM
0.30
-9.98
48.3nM
0.31
-9.60
91.7nM
0.58
-9.45
118.1nM
0.68
-8.77
372.3nM
1.16
-8.43
660.9nM
1.39
-8.07
1.2uM
1.64
-7.94
1.5uM
1.73
HIV-2 protease
-10.54
18.8nM
-0.08
-10.51
19.7nM
-0.05
-10.51
19.7nM
-0.05
-10.49
20.4nM
-0.04
-10.37
25.0nM
0.04
-10.18
34.5nM
0.18
-9.96
49.9nM
0.33
-9.74
72.4nM
0.48
-9.61
90.2nM
0.57
-9.31
149.6nM
0.78
-9.25
165.6nM
0.82
Undefined name
-10.29
28.6nM
0.10
-9.59
93.3nM
0.59
-9.45
118.1nM
0.68
-6.60
14.5uM
2.67
Protease
-10.27
29.6nM
0.11
-9.65
84.3nM
0.54
-9.62
88.7nM
0.57
-9.28
157.4nM
0.80
-8.41
683.6nM
1.41
-7.47
3.3uM
2.06
-7.08
6.5uM
2.33
Plasmepsin-2
-10.23
31.7nM
-0.42
-9.98
48.3nM
0.31
-9.94
51.7nM
-0.13
-9.82
63.3nM
0.43
-9.77
68.8nM
0.46
-9.75
71.2nM
0.47
-9.32
147.1nM
0.49
-9.15
196.0nM
0.66
-9.10
213.3nM
0.71
-8.82
342.2nM
1.12
-8.73
398.3nM
1.18
-8.65
455.9nM
1.16
-8.55
539.7nM
1.31
-8.43
660.9nM
1.39
-8.18
1.0uM
1.57
-7.86
1.7uM
1.79
Mucorpepsin
-10.22
32.2nM
0.15
-7.31
4.4uM
2.17
-6.87
9.2uM
2.48
Saccharopepsin
-10.20
33.3nM
0.16
-10.12
38.1nM
0.22
-10.07
41.5nM
0.25
-9.99
47.5nM
0.10
-8.83
336.4nM
1.12
-8.21
958.1nM
1.55
-8.06
1.2uM
1.65
-8.06
1.2uM
1.65
-7.69
2.3uM
1.91
-7.42
3.6uM
2.10
-7.36
4.0uM
2.14
Pepsin A-4
-10.17
35.0nM
0.18
-8.74
391.6nM
1.18
Penicillopepsin
-10.16
35.6nM
0.19
-10.08
40.8nM
0.24
-10.08
40.8nM
0.24
-10.05
42.9nM
-0.71
-9.76
70.0nM
-0.42
-9.55
99.8nM
-0.21
-9.43
122.2nM
-0.09
-9.34
142.2nM
-0.00
-9.21
177.1nM
0.13
-8.70
419.0nM
0.64
-8.39
707.1nM
1.42
-7.16
5.6uM
2.28
-6.74
11.5uM
2.57
Pepsin A
-9.94
51.7nM
0.34
-7.73
2.2uM
1.88
-5.75
60.9uM
3.26
-5.64
73.4uM
3.34
Candidapepsin
-9.58
94.9nM
-2.46
-9.28
157.4nM
0.53
-9.13
202.8nM
0.63
Rhizopuspepsin
-9.58
94.9nM
0.59
-9.44
120.1nM
0.69
-9.24
168.4nM
0.83
-9.01
248.3nM
0.99
Chymosin
-9.56
98.1nM
-6.37
Plasmepsin IV
-9.34
142.2nM
0.76
Gag-Pro polyprotein
-9.27
160.1nM
0.81
Renin
-9.26
162.8nM
0.82
-9.10
213.3nM
1.09
-8.90
298.9nM
1.07
-8.58
513.1nM
1.61
-7.44
3.5uM
2.08
Polyporopepsin
-9.13
202.8nM
0.91
SIV protease
-8.90
298.9nM
1.07
-8.43
660.9nM
1.39
-8.37
731.3nM
1.44
Angiotensinogen
-8.49
597.2nM
1.35
-8.21
958.1nM
1.55
Cathepsin D
-8.44
649.8nM
1.39
-7.36
4.0uM
2.14
-5.35
119.7uM
3.54
Gag polyprotein
-8.40
695.2nM
1.41
-6.74
11.5uM
2.57
Aspartic protease pep1
-8.05
1.3uM
1.66
Major pepsin inhibitor 3
-7.37
4.0uM
2.13
Procardosin-A
-7.36
4.0uM
2.14
Xylanase inhibitor
-6.99
7.5uM
2.40
Putative uncharacterized protein
-6.86
9.4uM
2.49
Endo-1,4-beta-xylanase A
-6.72
11.8uM
2.58
Target protein from PDB id: 1W51
Protein representation:
lines
cartoon
surface
original crystal complexed ligand
to expand or collapse the next layer. Only those with ΔGpred lower than -5 kcal/mol are shown below.
