Receptor
PDB id Resolution Class Description Source Keywords
5syn 1.64 Å EC: 3.1.2.- COCRYSTAL STRUCTURE OF THE HUMAN ACYL PROTEIN THIOESTERASE 2 ISOFORM-SELECTIVE INHIBITOR, ML349 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 C:302;
B:302;
B:305;
A:302;
B:303;
B:304;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
71T D:301;
A:301;
C:301;
B:301;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 Kd = 240 nM
454.562 C23 H22 N2 O4 S2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5SYN 1.64 Å EC: 3.1.2.- COCRYSTAL STRUCTURE OF THE HUMAN ACYL PROTEIN THIOESTERASE 2 ISOFORM-SELECTIVE INHIBITOR, ML349 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 5SYN Kd = 240 nM 71T C23 H22 N2 O4 S2 COc1ccc(cc....
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: 71T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 71T 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 71T; 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 : 5SYN; Ligand: 71T; 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: 5syn.bio4) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5SYN; Ligand: 71T; 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: 5syn.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5SYN; Ligand: 71T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5syn.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5SYN; Ligand: 71T; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5syn.bio3) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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