Found one PDB record: 7KHS
Receptor
PDB id Resolution Class Description Source Keywords
7KHS 1.78 Å EC: 3.2.1.169 OGOGA IN COMPLEX WITH LIGAND 55 OCEANICOLA GRANULOSUS GLYCOSIDE HYDROLASE INHIBITOR HYDROLASE HYDROLASE-INHIBITCOMPLEX
Ref.: DIAZASPIRONONANE NONSACCHARIDE INHIBITORS OF O-GLCN (OGA) FOR THE TREATMENT OF NEURODEGENERATIVE DISORD J.MED.CHEM. V. 63 14017 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA D:502;
B:502;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
WG4 D:501;
A:501;
B:501;
C:501;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
411.524 C20 H25 N7 O S Cc1cc...
EDO C:502;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XSB 2.11 Å EC: 3.2.1.169 OGOGA PUGNAC COMPLEX OCEANICOLA GRANULOSUS O-GLCNACYLATION O-GLCNACASE GLYCOSYL HYDROLASE HYDROLASE
Ref.: HUMAN OGA BINDS SUBSTRATES IN A CONSERVED PEPTIDE RECOGNITION GROOVE. BIOCHEM.J. V. 432 1 2010
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 7KHS - WG4 C20 H25 N7 O S Cc1cc(nc2n....
2 2XSB ic50 = 11 uM GDL C8 H13 N O6 CC(=O)N[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 7KHS - WG4 C20 H25 N7 O S Cc1cc(nc2n....
2 2XSB ic50 = 11 uM GDL C8 H13 N O6 CC(=O)N[C@....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 7KHS - WG4 C20 H25 N7 O S Cc1cc(nc2n....
2 2XSB ic50 = 11 uM GDL C8 H13 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: WG4; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WG4 1 1
2 X1A 0.452991 0.902778
Similar Ligands (3D)
Ligand no: 1; Ligand: WG4; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XSB; Ligand: GDL; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 2xsb.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2CHN NGT 31.9911
2 2CHN NGT 31.9911
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