Receptor
PDB id Resolution Class Description Source Keywords
4PKW 1.75 Å EC: 3.4.24.83 ANTHRAX TOXIN LETHAL FACTOR WITH BOUND SMALL MOLECULE INHIBI BACILLUS ANTHRACIS ANTHRAX TOXIN LETHAL FACTOR METALLOPROTEINASE METALLOPROTSTRUCTURAL DYNAMICS LIGAND-INDUCED CONFORMATIONAL CHANGE HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ANTHRAX TOXIN LETHAL FACTOR DOMAIN 3 IS HIGHLY MOBI RESPONSIVE TO LIGAND BINDING. ACTA CRYSTALLOGR.,SECT.D V. 70 2813 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:806;
A:805;
 Invalid;
Invalid;
 none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
GM6 A:802;
 Valid;
 none;
 ic50 = 22.5 uM
388.461 C20 H28 N4 O4 CC(C)...
ZN A:801;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
GOL A:803;
A:804;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
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: GM6; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 GM6 1 1
2 PLH 0.56962 0.846154
3 HTA 0.53012 0.789474
4 R38 0.488095 0.62069
5 R59 0.488095 0.62069
6 VAL GLY LEU TRP LYS SER 0.46729 0.704918
7 GLU ASP ASN ASP TRP ASN 0.456522 0.616667
8 ASP TRP ASN 0.446809 0.616667
9 0ZN 0.444444 0.701754
10 MET ASN TRP ASN ILE 0.44 0.655738
11 ALA LEU ASP LYS TRP ASP 0.432432 0.640625
12 ACE GLU TRP TRP TRP 0.427083 0.672414
13 TRP GLU GLU LEU 0.41 0.706897
14 TRP LEU PHE VAL GLN ARG ASP SER LYS GLU 0.405941 0.727273
15 ARG VAL LYS GLU LYS TYR GLN HIS LEU TRP 0.405405 0.683333
16 PRO GLY LEU TRP 0.40367 0.640625
17 FLX 0.401961 0.741935
18 TYR TRP ALA ALA ALA ALA 0.401869 0.661017
19 ALA LEU ASP LYS TRP ALA SER 0.4 0.636364
Similar Ligands (3D)
Ligand no: 1; Ligand: GM6; 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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