Receptor
PDB id Resolution Class Description Source Keywords
3SZB 1.51 Å EC: 1.2.1.5 CRYSTAL STRUCTURE OF HUMAN ALDH3A1 MODIFIED WITH THE BETA-EL PRODUCT OF ALDI-1; 1-PHENYL- 2-PROPEN-1-ONE HOMO SAPIENS ALDH ALDI-1 INHIBITOR ROSSMANN FOLD COVALENT ADDUCT OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF A NOVEL CLASS OF COVALENT INHIBITOR FO ALDEHYDE DEHYDROGENASES. J.BIOL.CHEM. V. 286 43486 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:701;
B:701;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
I1E A:1001;
B:1001;
Valid;
Valid;
none;
none;
submit data
134.175 C9 H10 O CCC(=...
K A:602;
A:603;
B:601;
B:603;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SZB 1.51 Å EC: 1.2.1.5 CRYSTAL STRUCTURE OF HUMAN ALDH3A1 MODIFIED WITH THE BETA-EL PRODUCT OF ALDI-1; 1-PHENYL- 2-PROPEN-1-ONE HOMO SAPIENS ALDH ALDI-1 INHIBITOR ROSSMANN FOLD COVALENT ADDUCT OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: DISCOVERY OF A NOVEL CLASS OF COVALENT INHIBITOR FO ALDEHYDE DEHYDROGENASES. J.BIOL.CHEM. V. 286 43486 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3SZB - I1E C9 H10 O CCC(=O)c1c....
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 3SZB - I1E C9 H10 O CCC(=O)c1c....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5UCD - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
2 3SZB - I1E C9 H10 O CCC(=O)c1c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: I1E; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 I1E 1 1
2 AC0 0.482759 0.727273
3 I3E 0.470588 0.916667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SZB; Ligand: I1E; 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: 3szb.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3SZB; Ligand: I1E; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3szb.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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