Receptor
PDB id Resolution Class Description Source Keywords
5Y1B 2.21 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF INSECT BETA-N-ACETYL-D-HEXOSAMINIDASE O COMPLEXED WITH A BERBERINE DERIVATIVE (SYSU-00679) OSTRINIA FURNACALIS OSTRINIA FURNACALIS BETA-N-ACETYL-D-HEXOSAMINIDASE INHIBITOBERBERINE DERIVATIVE HYDROLASE
Ref.: GLYCOSIDE HYDROLASE FAMILY 18 AND 20 ENZYMES ARE NO TARGETS OF THE TRADITIONAL MEDICINE BERBERINE. J. BIOL. CHEM. V. 293 15429 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8KL A:703;
 Valid;
 none;
 Ki = 8.5 uM
492.565 C31 H28 N2 O4 COc1c...
NAG A:702;
A:701;
 Invalid;
Invalid;
 none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3S6T 2.3 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF INSECT BETA-N-ACETYL-D-HEXOSAMINIDASE O V327G COMPLEXED WITH PUGNAC OSTRINIA FURNACALIS BETA-N-ACETYL-D-HEXOSAMINIDASE HYDROLASE
Ref.: ACTIVE-POCKET SIZE DIFFERENTIATING INSECTILE FROM B CHITINOLYTIC BETA-N-ACETYL-D-HEXOSAMINIDASES. BIOCHEM.J. V. 438 467 2011
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5Y0V Ki = 12 uM BER C20 H18 N O4 COc1ccc2cc....
2 3S6T Ki = 0.045 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 3OZP Ki = 0.24 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
4 3WMC Ki = 0.31 uM NF6 C20 H21 N5 O2 S Cc1nnc(s1)....
5 5Y1B Ki = 8.5 uM 8KL C31 H28 N2 O4 COc1ccc2cc....
6 3NSN - NAG NAG NAG TMX n/a n/a
7 3VTR Ki = 2.714 uM NAG NAG NAG TMX n/a n/a
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5Y0V Ki = 12 uM BER C20 H18 N O4 COc1ccc2cc....
2 3S6T Ki = 0.045 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 3OZP Ki = 0.24 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
4 3WMC Ki = 0.31 uM NF6 C20 H21 N5 O2 S Cc1nnc(s1)....
5 5Y1B Ki = 8.5 uM 8KL C31 H28 N2 O4 COc1ccc2cc....
6 3NSN - NAG NAG NAG TMX n/a n/a
7 3VTR Ki = 2.714 uM NAG NAG NAG TMX n/a n/a
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 5Y0V Ki = 12 uM BER C20 H18 N O4 COc1ccc2cc....
2 3S6T Ki = 0.045 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 3OZP Ki = 0.24 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
4 3WMC Ki = 0.31 uM NF6 C20 H21 N5 O2 S Cc1nnc(s1)....
5 5Y1B Ki = 8.5 uM 8KL C31 H28 N2 O4 COc1ccc2cc....
6 3NSN - NAG NAG NAG TMX n/a n/a
7 3VTR Ki = 2.714 uM NAG NAG NAG TMX n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8KL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 8KL 1 1
2 BER 0.59596 0.884615
Similar Ligands (3D)
Ligand no: 1; Ligand: 8KL; 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 : 3S6T; Ligand: OAN; 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: 3s6t.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3S6T; Ligand: OAN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3s6t.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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