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 6 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 5 families.
1 5SYN Ki = 120 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 5 families.
1 5SYN Ki = 120 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
Ligand no: 1; Ligand: 71Q; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 71Q 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5SYM; Ligand: 71Q; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 5sym.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5X20 AOT 0.01585 0.4106 3.04348
2 4U6D 3DY 0.02279 0.40189 3.91304
3 1C5C TK4 0.008271 0.42481 4.20561
4 5JCJ 6JM 0.01132 0.41625 4.34783
5 5JDI 6JO 0.0146 0.41246 4.34783
6 5EY0 ILE 0.01594 0.41123 5.65217
7 1W6F ISZ 0.008075 0.41909 6.08696
8 1A8S PPI 0.005021 0.44479 7.82609
9 3KO0 TFP 0.02898 0.40144 10.8911
10 4IV9 TSR 0.004807 0.44777 15.6522
Pocket No.: 2; Query (leader) PDB : 5SYM; Ligand: 71Q; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 5sym.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1EU1 GLC 0.009759 0.40297 3.47826
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