Receptor
PDB id Resolution Class Description Source Keywords
6ma2 2.1 Å EC: 2.4.1.255 CRYSTAL STRUCTURE OF HUMAN O-GLCNAC TRANSFERASE BOUND TO A P FROM HCF-1 PRO-REPEAT 2 (11-26) AND INHIBITOR ENT-1A HOMO SAPIENS OGT O-GLCNAC GLYCOSYLTRANSFERASE ENZYME-INHIBITOR COMPLEXTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED EVOLUTION OF LOW NANOMOLAR O-GLCNAC TRANSFERASE INHIBITORS. J. AM. CHEM. SOC. V. 140 13542 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
J9S A:1101;
Valid;
none;
Kd = 4.1 uM
541.596 C25 H23 N3 O7 S2 COc1c...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6MA3 2 Å EC: 2.4.1.255 CRYSTAL STRUCTURE OF HUMAN O-GLCNAC TRANSFERASE BOUND TO A P FROM HCF-1 PRO-REPEAT 2 (11-26) AND INHIBITOR 2A HOMO SAPIENS OGT O-GLCNAC GLYCOSYLTRANSFERASE ENZYME-INHIBITOR COMPLEXTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: STRUCTURE-BASED EVOLUTION OF LOW NANOMOLAR O-GLCNAC TRANSFERASE INHIBITORS. J. AM. CHEM. SOC. V. 140 13542 2018
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4N39 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 6MA3 Kd = 0.005 uM JAJ C28 H27 N3 O9 S2 c1ccc(c(c1....
3 6MA4 Kd = 0.045 uM JA7 C29 H29 N3 O9 S2 c1ccc(c(c1....
4 6MA5 Kd ~ 140 nM J9V C25 H23 N3 O7 S2 COc1ccccc1....
5 6MA2 Kd = 4.1 uM J9S C25 H23 N3 O7 S2 COc1ccccc1....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4N39 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 6MA3 Kd = 0.005 uM JAJ C28 H27 N3 O9 S2 c1ccc(c(c1....
3 6MA4 Kd = 0.045 uM JA7 C29 H29 N3 O9 S2 c1ccc(c(c1....
4 6MA5 Kd ~ 140 nM J9V C25 H23 N3 O7 S2 COc1ccccc1....
5 6MA2 Kd = 4.1 uM J9S C25 H23 N3 O7 S2 COc1ccccc1....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4N39 - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 6MA3 Kd = 0.005 uM JAJ C28 H27 N3 O9 S2 c1ccc(c(c1....
3 6MA4 Kd = 0.045 uM JA7 C29 H29 N3 O9 S2 c1ccc(c(c1....
4 6MA5 Kd ~ 140 nM J9V C25 H23 N3 O7 S2 COc1ccccc1....
5 6MA2 Kd = 4.1 uM J9S C25 H23 N3 O7 S2 COc1ccccc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: J9S; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 J9S 1 1
2 J9V 1 1
3 JAJ 0.775701 0.926829
4 JA7 0.775701 0.915663
Similar Ligands (3D)
Ligand no: 1; Ligand: J9S; 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 : 6MA3; Ligand: JAJ; 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: 6ma3.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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