Receptor
PDB id Resolution Class Description Source Keywords
5OVR 2.15 Å EC: 3.1.3.48 X-RAY CHARACTERIZATION OF STRIATAL-ENRICHED PROTEIN TYROSINE PHOSPHATASE INHIBITORS HOMO SAPIENS PHOSPHATASE ALZHEIMER-prime S DISEASE INHIBITOR STEP HYDROLASE
Ref.: X-RAY CHARACTERIZATION AND STRUCTURE-BASED OPTIMIZA STRIATAL-ENRICHED PROTEIN TYROSINE PHOSPHATASE INHI J. MED. CHEM. V. 60 9299 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AXK A:601;
Valid;
none;
Ki = 8.9 uM
439.226 C20 H17 Cl2 O5 P c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OVX 2.1 Å EC: 3.1.3.48 X-RAY CHARACTERIZATION OF STRIATAL-ENRICHED PROTEIN TYROSINE PHOSPHATASE INHIBITORS HOMO SAPIENS PHOSPHATASE ALZHEIMER-prime S DISEASE INHIBITOR PTPN5 HYDROLAS
Ref.: X-RAY CHARACTERIZATION AND STRUCTURE-BASED OPTIMIZA STRIATAL-ENRICHED PROTEIN TYROSINE PHOSPHATASE INHI J. MED. CHEM. V. 60 9299 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
2 5OVR Ki = 8.9 uM AXK C20 H17 Cl2 O5 P c1cc(cc(c1....
3 5OVX Ki = 7.8 uM AY5 C20 H17 Cl2 O5 P c1cc(cc(c1....
4 6H8R - FWB C10 H12 F3 N O C[C@@H](Cc....
5 5OW1 Ki = 20 uM AY8 C19 H21 F2 O4 P c1cc(cc(c1....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 6H8S - FSZ C13 H17 F3 N4 [H]/N=C(/N....
2 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
3 5OVR Ki = 8.9 uM AXK C20 H17 Cl2 O5 P c1cc(cc(c1....
4 5OVX Ki = 7.8 uM AY5 C20 H17 Cl2 O5 P c1cc(cc(c1....
5 6H8R - FWB C10 H12 F3 N O C[C@@H](Cc....
6 5OW1 Ki = 20 uM AY8 C19 H21 F2 O4 P c1cc(cc(c1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3O4U - TLA C4 H6 O6 [C@@H]([C@....
2 6H8S - FSZ C13 H17 F3 N4 [H]/N=C(/N....
3 4RH9 - PHE SER ALA PTR PRO SER GLU GLU ASP n/a n/a
4 4RHG - PHE SER ALA PTR PRO SER GLU GLU ASP n/a n/a
5 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
6 5OVR Ki = 8.9 uM AXK C20 H17 Cl2 O5 P c1cc(cc(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AXK; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AXK 1 1
2 AY5 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OVX; Ligand: AY5; 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: 5ovx.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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