Receptor
PDB id Resolution Class Description Source Keywords
4XM6 2.35 Å EC: 3.4.24.83 ANTHRAX TOXIN LETHAL FACTOR WITH LIGAND-INDUCED BINDING POCK BACILLUS ANTHRACIS ANTHRAX TOXIN LETHAL FACTOR METALLOPROTEINASE METALLOPROTSTRUCTURAL DYNAMICS LIGAND-INDUCED CONFORMATIONAL CHANGE HYDROLASE
Ref.: LIGAND-INDUCED EXPANSION OF THE S1' SITE IN THE ANT TOXIN LETHAL FACTOR. FEBS LETT. V. 589 3836 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:804;
A:803;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
ZN A:802;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
41R A:801;
Valid;
none;
ic50 = 90 uM
360.444 C16 H25 F N2 O4 S Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DV8 1.63 Å EC: 3.4.24.83 ANTHRAX LETHAL FACTOR METALLOPROTEINASE IN COMPLEX WITH THE ACID BASED SMALL MOLECULE PT8421 BACILLUS ANTHRACIS ENDOPEPTIDASE ZINC DEPENDENT HYDROLASE
Ref.: ANTIDOTES TO ANTHRAX LETHAL FACTOR INTOXICATION. PA EVALUATION OF CORE STRUCTURES AND FURTHER MODIFICAT THE C2-SIDE CHAIN. BIOORG.MED.CHEM.LETT. V. 22 2242 2012
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PKV ic50 = 5.6 uM 30R C18 H22 F N3 O4 S Cc1cc(ccc1....
2 4PKT ic50 = 14.9 uM 30O C17 H18 F N3 O6 S Cc1cc(ccc1....
3 5D1T ic50 = 1.7 uM 56R C18 H22 F N3 O4 S Cc1cc(ccc1....
4 4PKU ic50 = 30 uM 30P C17 H20 F N3 O4 S Cc1cc(ccc1....
5 4PKS ic50 = 15.2 uM 30H C16 H18 F N3 O4 S Cc1cc(ccc1....
6 4XM6 ic50 = 90 uM 41R C16 H25 F N2 O4 S Cc1cc(ccc1....
7 4PKW ic50 = 22.5 uM GM6 C20 H28 N4 O4 CC(C)C[C@H....
8 5D1S ic50 = 9.6 uM 56Q C11 H15 F N2 O4 S Cc1cc(ccc1....
9 1YQY Ki = 24 nM 915 C14 H19 F N2 O5 S Cc1cc(ccc1....
10 4PKR ic50 = 15.2 uM 2ZL C17 H19 F N2 O4 S Cc1cc(ccc1....
11 4DV8 Ki = 0.58 nM 0LX C22 H28 F2 N2 O3 CO[C@H](C[....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PKV ic50 = 5.6 uM 30R C18 H22 F N3 O4 S Cc1cc(ccc1....
2 4PKT ic50 = 14.9 uM 30O C17 H18 F N3 O6 S Cc1cc(ccc1....
3 5D1T ic50 = 1.7 uM 56R C18 H22 F N3 O4 S Cc1cc(ccc1....
4 4PKU ic50 = 30 uM 30P C17 H20 F N3 O4 S Cc1cc(ccc1....
5 4PKS ic50 = 15.2 uM 30H C16 H18 F N3 O4 S Cc1cc(ccc1....
6 4XM6 ic50 = 90 uM 41R C16 H25 F N2 O4 S Cc1cc(ccc1....
7 4PKW ic50 = 22.5 uM GM6 C20 H28 N4 O4 CC(C)C[C@H....
8 5D1S ic50 = 9.6 uM 56Q C11 H15 F N2 O4 S Cc1cc(ccc1....
9 1YQY Ki = 24 nM 915 C14 H19 F N2 O5 S Cc1cc(ccc1....
10 4PKR ic50 = 15.2 uM 2ZL C17 H19 F N2 O4 S Cc1cc(ccc1....
11 4DV8 Ki = 0.58 nM 0LX C22 H28 F2 N2 O3 CO[C@H](C[....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4PKV ic50 = 5.6 uM 30R C18 H22 F N3 O4 S Cc1cc(ccc1....
2 4PKT ic50 = 14.9 uM 30O C17 H18 F N3 O6 S Cc1cc(ccc1....
3 5D1T ic50 = 1.7 uM 56R C18 H22 F N3 O4 S Cc1cc(ccc1....
4 4PKU ic50 = 30 uM 30P C17 H20 F N3 O4 S Cc1cc(ccc1....
5 4PKS ic50 = 15.2 uM 30H C16 H18 F N3 O4 S Cc1cc(ccc1....
6 4XM6 ic50 = 90 uM 41R C16 H25 F N2 O4 S Cc1cc(ccc1....
7 4PKW ic50 = 22.5 uM GM6 C20 H28 N4 O4 CC(C)C[C@H....
8 5D1S ic50 = 9.6 uM 56Q C11 H15 F N2 O4 S Cc1cc(ccc1....
9 1YQY Ki = 24 nM 915 C14 H19 F N2 O5 S Cc1cc(ccc1....
10 4PKR ic50 = 15.2 uM 2ZL C17 H19 F N2 O4 S Cc1cc(ccc1....
11 4DV8 Ki = 0.58 nM 0LX C22 H28 F2 N2 O3 CO[C@H](C[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 41R; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 41R 1 1
2 2ZL 0.534247 0.913043
3 56Q 0.53125 0.880597
4 30H 0.512821 0.851351
5 30R 0.5 0.887324
6 30P 0.5 0.875
7 56R 0.4875 0.875
8 30O 0.481013 0.828947
9 E41 0.4 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: 41R; 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 : 4DV8; Ligand: 0LX; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4dv8.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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