Receptor
PDB id Resolution Class Description Source Keywords
3SM2 1.75 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF XMRV PROTEASE COMPLEXED WITH AMPREN DG-75 MURINE LEUKEMIA VIRUS BETA-SHEET PROTEASE AMPRENAVIR VIRUS HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF THE COMPLEXES OF XENOTROPIC MURINE LEUKEMIA VIRUS-RELAT PROTEASE. FEBS J. V. 278 4413 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
478 A:126;
Valid;
none;
Ki = 0.2 nM
505.627 C25 H35 N3 O6 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SM2 1.75 Å NON-ENZYME: OTHER THE CRYSTAL STRUCTURE OF XMRV PROTEASE COMPLEXED WITH AMPREN DG-75 MURINE LEUKEMIA VIRUS BETA-SHEET PROTEASE AMPRENAVIR VIRUS HYDROLASE-HYDROLASEINHIBITOR COMPLEX
Ref.: STRUCTURAL AND BIOCHEMICAL CHARACTERIZATION OF THE COMPLEXES OF XENOTROPIC MURINE LEUKEMIA VIRUS-RELAT PROTEASE. FEBS J. V. 278 4413 2011
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4EXH Ki = 712 nM ACE VAL VAL STA ALA STA n/a n/a
2 3SLZ Ki = 102 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
3 3SM2 Ki = 0.2 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
4 3SM1 Ki = 1442 nM IVA VAL VAL STA ALA STA n/a n/a
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4EXH Ki = 712 nM ACE VAL VAL STA ALA STA n/a n/a
2 3SLZ Ki = 102 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
3 3SM2 Ki = 0.2 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
4 3SM1 Ki = 1442 nM IVA VAL VAL STA ALA STA n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4EXH Ki = 712 nM ACE VAL VAL STA ALA STA n/a n/a
2 3SLZ Ki = 102 nM 3TL C50 H64 N6 O10 C[C@@H](C(....
3 3SM2 Ki = 0.2 nM 478 C25 H35 N3 O6 S CC(C)C[N@]....
4 3SM1 Ki = 1442 nM IVA VAL VAL STA ALA STA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 478; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 478 1 1
2 G55 0.737374 0.882353
3 017 0.679612 0.963855
4 C7J 0.663462 0.908046
5 4UX 0.657143 0.918605
6 G10 0.64486 0.908046
7 C7L 0.638889 0.941176
8 G05 0.627451 0.894118
9 GRL 0.613208 0.915663
10 G89 0.601852 0.904762
11 K13 0.590909 0.929412
12 G08 0.587156 0.928571
13 HWY 0.584071 0.815217
14 A60 0.581818 0.905882
15 J0S 0.576577 0.83908
16 DJR 0.572727 0.905882
17 0JV 0.570175 0.894118
18 G04 0.568807 0.883721
19 52U 0.568807 0.883721
20 8FM 0.561404 0.862069
21 G07 0.558559 0.927711
22 4UY 0.558559 0.885057
23 5B7 0.557522 0.895349
24 52W 0.557522 0.905882
25 5B5 0.556522 0.875
26 BVR 0.553571 0.895349
27 G52 0.547009 0.905882
28 53F 0.53913 0.941176
29 G79 0.516667 0.883721
30 065 0.487603 0.895349
31 G53 0.48062 0.875
32 52Z 0.470085 0.905882
33 M73 0.464286 0.833333
34 031 0.464 0.808989
35 QFI 0.46281 0.846154
36 MUI 0.46281 0.824176
37 M86 0.453782 0.768421
38 7O7 0.452555 0.857143
39 MZ9 0.445455 0.788235
40 MK5 0.444444 0.786517
41 MUT 0.444444 0.824176
42 GA5 0.44186 0.813953
43 GA8 0.438462 0.806818
44 D78 0.4375 0.797872
45 0TQ 0.437037 0.829787
46 G61 0.431034 0.821429
47 G64 0.429688 0.76087
48 KGQ 0.429688 0.855556
49 G43 0.428571 0.846154
50 74T 0.414966 0.849462
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SM2; Ligand: 478; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 3sm2.bio1) has 38 residues
No: Leader PDB Ligand Sequence Similarity
1 1BAI 0Q4 29.8387
2 6FIV 3TL 37.1681
3 3GGU 017 44.4444
4 3U7S 017 44.4444
5 2O4N TPV 45.4545
6 2AZC 3TL 46.4646
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