Receptor
PDB id Resolution Class Description Source Keywords
3H11 1.9 Å EC: 3.4.22.61 ZYMOGEN CASPASE-8:C-FLIPL PROTEASE DOMAIN COMPLEX HOMO SAPIENS CELL DEATH APOPTOSIS CASPASE ALTERNATIVE SPLICING HOST- VIRUS INTERACTION POLYMORPHISM CYTOPLASM DISEASE MUTATION HYDROLASE PHOSPHOPROTEIN PROTEASE THIOL PROTEASE ZYMOGEN
Ref.: MECHANISM OF PROCASPASE-8 ACTIVATION BY C-FLIPL. PROC.NATL.ACAD.SCI.USA V. 106 8169 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA ILE GLU THR ASA C:700;
 Valid;
 none;
 submit data
530.555 n/a O=C(N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3H11 1.9 Å EC: 3.4.22.61 ZYMOGEN CASPASE-8:C-FLIPL PROTEASE DOMAIN COMPLEX HOMO SAPIENS CELL DEATH APOPTOSIS CASPASE ALTERNATIVE SPLICING HOST- VIRUS INTERACTION POLYMORPHISM CYTOPLASM DISEASE MUTATION HYDROLASE PHOSPHOPROTEIN PROTEASE THIOL PROTEASE ZYMOGEN
Ref.: MECHANISM OF PROCASPASE-8 ACTIVATION BY C-FLIPL. PROC.NATL.ACAD.SCI.USA V. 106 8169 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3H11 - ALA ILE GLU THR ASA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3H11 - ALA ILE GLU THR ASA n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3H11 - ALA ILE GLU THR ASA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ALA ILE GLU THR ASA; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA ILE GLU THR ASA 1 1
2 ACE VAL GLU ILE ASA 0.657895 0.833333
3 ALA THR LYS ILE ASP ASN LEU ASP 0.55102 0.836735
4 ACE ILE GLU SER THR GLU ILE 0.547619 0.888889
5 ASP GLU THR ASN LEU 0.545455 0.909091
6 GLN ILE IL0 ILE GLU ILE ALA 0.544444 0.8
7 THR LEU ILE ASP LEU THR GLU LEU ILE 0.543478 0.97619
8 ALA SER ASN GLU ASN ILE GLU THR MET 0.536082 0.803922
9 ACE ASP GLU VAL ASP ASP GLU VAL ASP 0.5125 0.772727
10 TYR ASP GLN ILE IL0 ILE GLU 0.5 0.804348
11 ALA GLU THR PHE TYR VAL ASP GLY 0.5 0.78
12 SER LEU LYS ILE ASP ASN GLU ASP 0.495238 0.8
13 ALA ILE ARG SER 0.482759 0.673077
14 ALA ASP LYS ILE ASP ASN LEU ASP 0.474747 0.77551
15 ALA LEU LYS ILE ASP ASN LEU ASP 0.47 0.77551
16 ASN ASN LEU GLN ASP GLY THR GLU VAL 0.468354 0.844444
17 ALA GLU THR PHE 0.454545 0.863636
18 GLY ASP GLU GLU THR GLY GLU 0.452632 0.826087
19 TYR ASP GLN ILE ILE ILE 0.447059 0.853659
20 GLY PRO THR ILE GLU GLU VAL ASP 0.443396 0.677966
21 GLU GLU ILE ASP VAL VAL SER VAL 0.443299 0.869565
22 ALA SER ASN GLU ASN MET GLU THR MET 0.443299 0.784314
23 ILE GLU ILE 0.441558 0.853659
24 ALA SER ASN GLU ASP MET GLU THR MET 0.44 0.784314
25 ASP PHE M3L THR ASP 0.436893 0.677966
26 ARG ARG ARG GLU THR GLN VAL 0.43299 0.735849
27 GLU VAL TYR GLU SER 0.43299 0.705882
28 ALA LEU LYS ILE ASP ASN MET ASP 0.431193 0.716981
29 SER ASP LYS ILE ASP ASN LEU ASP 0.428571 0.8
30 VAL THR THR ASP ILE GLN VAL LYS VAL 0.424528 0.87234
31 LYS SER LEU LEU GLN GLN LEU LEU THR GLU 0.424528 0.816327
32 SER LEU LYS ILE ASP ASN LEU ASP 0.424528 0.8
33 ALA GLU ASP ASP VAL GLU 0.423529 0.795455
34 GLN ILE ILE 0.422535 0.756098
35 ASP LEU LYS ILE ASP ASN LEU ASP 0.419048 0.77551
36 LYS GLN THR SER VAL 0.418605 0.866667
37 THR ILE THR SER 0.417722 0.886364
38 ALA ARG LYS ILE ASP ASN LEU ASP 0.415929 0.678571
39 ACE ASP GLU VAL ASP 0QE 0.413793 0.8
40 ALA SER ASN GLU ASN ALA GLU THR MET 0.413462 0.784314
41 ALA THR ALA ALA ALA THR GLU ALA TYR 0.41 0.829787
42 ILE SER GLU VAL 0.406977 0.866667
43 ALA THR ILE MET MET GLN ARG GLY 0.40625 0.702128
44 ILE GLN GLN SER ILE GLU ARG ILE 0.40566 0.735849
45 SER ALA LYS ILE ASP ASN LEU ASP 0.405405 0.8
46 VAL GLN ILE ILE ASN LYS 0.40404 0.729167
47 ALA GLU ALA VAL PRO TRP LYS SER GLU 0.402439 0.785714
48 ALA ARG THR MLY GLN THR ALA ARG LYS SER 0.402062 0.745098
49 TYR ASP GLN ILE LEU 0.401961 0.791667
50 ALA ZGL 0.4 0.780488
51 ARG GLU ASP GLN GLU THR ALA VAL 0.4 0.906977
52 ALA THR ILE GLY THR 0.4 0.863636
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA ILE GLU THR ASA; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3H11; Ligand: ALA ILE GLU THR ASA; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 3h11.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1SC3 MLI 35.2273
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