Receptor
PDB id Resolution Class Description Source Keywords
5KQG 1.5 Å EC: 3.1.3.48 CO-CRYSTAL STRUCTURE OF LMW-PTP IN COMPLEX WITH 2-(BENZOTHIA YLAMINO)-2-OXO-1-PHENYLETHANESULFONIC ACID HOMO SAPIENS LMW-PTP INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR C
Ref.: INHIBITION OF LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE BY AN INDUCED-FIT MECHANISM. J.MED.CHEM. 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6VX A:200;
Valid;
none;
Ki = 3.2 uM
348.397 C15 H12 N2 O4 S2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KQG 1.5 Å EC: 3.1.3.48 CO-CRYSTAL STRUCTURE OF LMW-PTP IN COMPLEX WITH 2-(BENZOTHIA YLAMINO)-2-OXO-1-PHENYLETHANESULFONIC ACID HOMO SAPIENS LMW-PTP INHIBITOR COMPLEX HYDROLASE-HYDROLASE INHIBITOR C
Ref.: INHIBITION OF LOW MOLECULAR WEIGHT PROTEIN TYROSINE PHOSPHATASE BY AN INDUCED-FIT MECHANISM. J.MED.CHEM. 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
4 5JNW ic50 = 0.46 uM 6LJ C24 H26 N4 c1ccc(c(c1....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 5KQL - 6VY C14 H13 N O4 S c1ccc(cc1)....
2 4Z9B - B85 C7 H9 O3 P c1ccc(cc1)....
3 5KQG Ki = 3.2 uM 6VX C15 H12 N2 O4 S2 c1ccc(cc1)....
4 1D1Q - 4NP C6 H6 N O6 P c1cc(ccc1[....
5 1D2A - ADE C5 H5 N5 c1[nH]c2c(....
6 5JNW ic50 = 0.46 uM 6LJ C24 H26 N4 c1ccc(c(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6VX; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 6VX 1 1
2 6VY 0.467742 0.793103
Similar Ligands (3D)
Ligand no: 1; Ligand: 6VX; Similar ligands found: 5
No: Ligand Similarity coefficient
1 QCP 0.9032
2 NHL 0.8627
3 8E3 0.8602
4 8E6 0.8582
5 1EJ 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KQG; Ligand: 6VX; 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: 5kqg.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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