Receptor
PDB id Resolution Class Description Source Keywords
1QZY 1.6 Å EC: 3.4.11.18 HUMAN METHIONINE AMINOPEPTIDASE IN COMPLEX WITH BENGAMIDE INHIBITOR LAF153 AND COBALT HOMO SAPIENS HYDROLASE
Ref.: PROTEOMICS-BASED TARGET IDENTIFICATION: BENGAMIDES AS A NEW CLASS OF METHIONINE AMINOPEPTIDASE INHIBITORS. J.BIOL.CHEM. V. 278 52964 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:479;
A:480;
Part of Protein;
Part of Protein;
none;
none;
submit data
58.933 Co [Co+2...
TBU A:690;
Invalid;
none;
submit data
74.122 C4 H10 O CC(C)...
TDE A:500;
Valid;
none;
ic50 ~ 800 nM
388.456 C18 H32 N2 O7 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QZY 1.6 Å EC: 3.4.11.18 HUMAN METHIONINE AMINOPEPTIDASE IN COMPLEX WITH BENGAMIDE INHIBITOR LAF153 AND COBALT HOMO SAPIENS HYDROLASE
Ref.: PROTEOMICS-BASED TARGET IDENTIFICATION: BENGAMIDES AS A NEW CLASS OF METHIONINE AMINOPEPTIDASE INHIBITORS. J.BIOL.CHEM. V. 278 52964 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 1KQ9 - MET C5 H11 N O2 S CSCC[C@@H]....
2 1KQ0 - MED C5 H11 N O2 S CSCC[C@H](....
3 1QZY ic50 ~ 800 nM TDE C18 H32 N2 O7 CC(C)(C)C=....
70% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2GA2 ic50 = 3 uM A19 C13 H9 Br Cl N O4 S c1cc(ccc1S....
2 2ADU Ki = 18 nM R20 C9 H9 N3 Cc1cccc(c1....
3 1R58 - AO5 C15 H22 Cl N3 O3 S CC(C)SCC[C....
4 5JHU - 6KO C18 H19 N5 O3 COc1ccccc1....
5 1YW9 ic50 = 0.019 uM A84 C22 H25 F N2 O4 S CN(C)CC=C/....
6 2EA2 ic50 = 0.016 uM F77 C16 H16 F N O4 S CCc1ccc(c(....
7 5LYX ic50 = 0.038 uM 7BF C19 H18 N6 O c1cc2cnccc....
8 5JI6 ic50 = 0.011 uM 6KN C14 H10 F3 N3 Cc1cnccc1c....
9 5JFR ic50 = 5 nM 6KP C16 H11 F N6 Cc1c(cc2c(....
10 5LYW ic50 = 0.7 uM 7BH C17 H19 N5 O Cc1ccccc1O....
11 1R5H ic50 = 0.17 uM AO2 C17 H27 N3 O2 Cc1ccc(cc1....
12 1YW7 ic50 = 1.4 uM A41 C14 H13 N O4 S Cc1ccc(c(c....
13 2EA4 ic50 = 0.046 uM F79 C17 H19 F N2 O5 S CCc1ccc(c(....
14 1R5G - AO1 C19 H26 N2 O2 S CCSCC[C@@H....
15 2OAZ Ki = 2 nM I96 C16 H18 N4 S2 CC(C)c1ccc....
16 1KQ9 - MET C5 H11 N O2 S CSCC[C@@H]....
17 1KQ0 - MED C5 H11 N O2 S CSCC[C@H](....
18 1QZY ic50 ~ 800 nM TDE C18 H32 N2 O7 CC(C)(C)C=....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2GA2 ic50 = 3 uM A19 C13 H9 Br Cl N O4 S c1cc(ccc1S....
2 2ADU Ki = 18 nM R20 C9 H9 N3 Cc1cccc(c1....
3 1R58 - AO5 C15 H22 Cl N3 O3 S CC(C)SCC[C....
4 5JHU - 6KO C18 H19 N5 O3 COc1ccccc1....
5 1YW9 ic50 = 0.019 uM A84 C22 H25 F N2 O4 S CN(C)CC=C/....
6 2EA2 ic50 = 0.016 uM F77 C16 H16 F N O4 S CCc1ccc(c(....
7 5LYX ic50 = 0.038 uM 7BF C19 H18 N6 O c1cc2cnccc....
8 5JI6 ic50 = 0.011 uM 6KN C14 H10 F3 N3 Cc1cnccc1c....
9 5JFR ic50 = 5 nM 6KP C16 H11 F N6 Cc1c(cc2c(....
10 5LYW ic50 = 0.7 uM 7BH C17 H19 N5 O Cc1ccccc1O....
11 1R5H ic50 = 0.17 uM AO2 C17 H27 N3 O2 Cc1ccc(cc1....
12 1YW7 ic50 = 1.4 uM A41 C14 H13 N O4 S Cc1ccc(c(c....
13 2EA4 ic50 = 0.046 uM F79 C17 H19 F N2 O5 S CCc1ccc(c(....
14 1R5G - AO1 C19 H26 N2 O2 S CCSCC[C@@H....
15 2OAZ Ki = 2 nM I96 C16 H18 N4 S2 CC(C)c1ccc....
16 1KQ9 - MET C5 H11 N O2 S CSCC[C@@H]....
17 1KQ0 - MED C5 H11 N O2 S CSCC[C@H](....
18 1QZY ic50 ~ 800 nM TDE C18 H32 N2 O7 CC(C)(C)C=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TDE; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 TDE 1 1
2 Y10 0.46988 0.627119
3 Y16 0.466667 0.732143
4 Y08 0.410526 0.707692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QZY; Ligand: TDE; 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: 1qzy.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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