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;
Ki = 120 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 6 families.
1 5SYN Ki = 120 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 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: 71T; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 71T 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5SYN; Ligand: 71T; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 5syn.bio4) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5CXX FER 0.00269 0.43258 3.4632
2 5JCJ 6JM 0.0136 0.41222 3.4632
3 1UWC FER 0.01103 0.41222 3.8961
4 4O08 PO6 0.009774 0.41997 4.329
5 1A8U BEZ 0.01101 0.41789 4.329
6 2PT9 2MH 0.0183 0.40444 4.329
7 3C6K SPD 0.00853 0.42225 4.72441
8 3C6K MTA 0.00853 0.42225 4.72441
9 1A8S PPI 0.0001889 0.5209 8.22511
10 1WB4 SXX 0.01718 0.40911 9.09091
11 1JPA ANP 0.01753 0.40456 9.52381
12 2WTN FER 0.001471 0.45532 10.8225
13 5AOA PPI 0.003502 0.45308 12.987
14 3OG9 MLT 0.01164 0.41731 23.445
Pocket No.: 2; Query (leader) PDB : 5SYN; Ligand: 71T; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 5syn.bio2) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MUU SUC 0.03281 0.41115 6.92641
Pocket No.: 3; Query (leader) PDB : 5SYN; Ligand: 71T; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5SYN; Ligand: 71T; Similar sites found: 4
This union binding pocket(no: 4) in the query (biounit: 5syn.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RM0 FUC NDG GAL 0.01028 0.42303 2.5974
2 4XNV BUR 0.01564 0.4134 4.329
3 4RW3 TDA 0.01887 0.40817 9.52381
4 4RW3 PLM 0.03193 0.40793 9.52381
Feedback