Receptor
PDB id Resolution Class Description Source Keywords
5SYM 1.55 Å EC: 3.1.2.- COCRYSTAL STRUCTURE OF THE HUMAN ACYL PROTEIN THIOESTERASE 1 ISOFORM-SELECTIVE INHIBITOR, ML348 HOMO SAPIENS HYDROLASE INHIBITOR THIOESTERASE HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: MOLECULAR MECHANISM FOR ISOFORM-SELECTIVE INHIBITIO PROTEIN THIOESTERASES 1 AND 2 (APT1 AND APT2). ACS CHEM. BIOL. V. 11 3374 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:304;
B:302;
A:310;
A:303;
A:302;
A:305;
A:306;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
CL A:308;
A:307;
B:303;
A:309;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
71Q A:301;
B:301;
 Valid;
Valid;
 none;
none;
 Ki = 280 nM
415.794 C18 H17 Cl F3 N3 O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5SYM 1.55 Å EC: 3.1.2.- COCRYSTAL STRUCTURE OF THE HUMAN ACYL PROTEIN THIOESTERASE 1 ISOFORM-SELECTIVE INHIBITOR, ML348 HOMO SAPIENS HYDROLASE INHIBITOR THIOESTERASE HYDROLASE-HYDROLASE INHICOMPLEX
Ref.: MOLECULAR MECHANISM FOR ISOFORM-SELECTIVE INHIBITIO PROTEIN THIOESTERASES 1 AND 2 (APT1 AND APT2). ACS CHEM. BIOL. V. 11 3374 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 5SYM Ki = 280 nM 71Q C18 H17 Cl F3 N3 O3 c1cc(oc1)C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5SYN Kd = 240 nM 71T C23 H22 N2 O4 S2 COc1ccc(cc....
2 5SYM Ki = 280 nM 71Q C18 H17 Cl F3 N3 O3 c1cc(oc1)C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5SYN Kd = 240 nM 71T C23 H22 N2 O4 S2 COc1ccc(cc....
2 5SYM Ki = 280 nM 71Q C18 H17 Cl F3 N3 O3 c1cc(oc1)C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 71Q; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 71Q 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 71Q; 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 : 5SYM; Ligand: 71Q; 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: 5sym.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5SYM; Ligand: 71Q; 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: 5sym.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback