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: 20
This union binding pocket(no: 1) in the query (biounit: 1qzy.bio1) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3L24 GOA 0.0000001249 0.43327 1.88285
2 4MO4 ACP 0.01784 0.40306 1.88679
3 4ZWP M44 0.000001087 0.62509 2.04545
4 4N14 WR7 0.0083 0.42593 2.54777
5 5JR6 01B PRO PRO ALA NH2 0.0000006853 0.52899 2.71967
6 4QT2 RAP 0.01386 0.40286 3.81679
7 4WVW SLT 0.001358 0.47747 4.16667
8 4S00 AKR 0.01529 0.41019 4.9217
9 5H9Q TD2 0.005615 0.41646 5.16129
10 4LAX FK5 0.01017 0.42235 5.20446
11 3ZGJ RMN 0.02138 0.40153 5.39084
12 3R3V FAH 0.02318 0.40723 5.88235
13 1W6O LAT 0.008271 0.43649 5.97015
14 1GZW GAL BGC 0.009596 0.4312 5.97015
15 1CHM CMS 0.001371 0.46958 6.98254
16 5DG2 GAL GLC 0.009196 0.42143 8.88889
17 4CPB GAL CN8 0.01435 0.4185 9.09091
18 5M4Q PRO 0.0000007013 0.62458 10.251
19 5HWC FK5 0.01475 0.40962 12.1739
20 1V6A TRE 0.01883 0.41083 14.759
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