Receptor
PDB id Resolution Class Description Source Keywords
6H8S 1.77 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF THE MOUSE PROTEIN TYROSINE PHOSPHATASE (STEP) IN COMPLEX WITH COMPOUND BI-0314 MUS MUSCULUS PROTEIN PHOSPHATASE PTN5 STEP ALLOSTERIC MODULATOR HYDRO
Ref.: ALLOSTERIC ACTIVATION OF STRIATAL-ENRICHED PROTEIN PHOSPHATASE (STEP, PTPN5) BY A FRAGMENT-LIKE MOLECU J. MED. CHEM. V. 62 306 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FSZ A:601;
 Valid;
 none;
 submit data
286.296 C13 H17 F3 N4 [H]/N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6H8S 1.77 Å EC: 3.1.3.48 CRYSTAL STRUCTURE OF THE MOUSE PROTEIN TYROSINE PHOSPHATASE (STEP) IN COMPLEX WITH COMPOUND BI-0314 MUS MUSCULUS PROTEIN PHOSPHATASE PTN5 STEP ALLOSTERIC MODULATOR HYDRO
Ref.: ALLOSTERIC ACTIVATION OF STRIATAL-ENRICHED PROTEIN PHOSPHATASE (STEP, PTPN5) BY A FRAGMENT-LIKE MOLECU J. MED. CHEM. V. 62 306 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 6H8S - FSZ C13 H17 F3 N4 [H]/N=C(/N....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 6H8S - FSZ C13 H17 F3 N4 [H]/N=C(/N....
2 2CJZ - PTR C9 H12 N O6 P c1cc(ccc1C....
3 5OVR Kd = 27.2 uM AXK C20 H17 Cl2 O5 P c1cc(cc(c1....
4 5OVX Kd = 31.4 uM AY5 C20 H17 Cl2 O5 P c1cc(cc(c1....
5 6H8R - FWB C10 H12 F3 N O C[C@@H](Cc....
6 5OW1 Kd = 70.4 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 18 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 Kd = 27.2 uM AXK C20 H17 Cl2 O5 P c1cc(cc(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FSZ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 FSZ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: FSZ; Similar ligands found: 19
No: Ligand Similarity coefficient
1 LNX 0.9082
2 IRG 0.9069
3 LNW 0.9059
4 KB8 0.9055
5 5F3 0.9034
6 5E0 0.8964
7 NIM 0.8958
8 07U 0.8929
9 8HH 0.8918
10 9KQ 0.8853
11 EPS 0.8847
12 ZO0 0.8728
13 GOH 0.8726
14 L57 0.8698
15 36I 0.8664
16 K6Z 0.8635
17 3C3 0.8632
18 4FY 0.8605
19 K6T 0.8559
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6H8S; Ligand: FSZ; 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: 6h8s.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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