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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OAN A:1;
Valid;
none;
Ki = 0.045 uM
353.327 C15 H19 N3 O7 CC(=O...
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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 17 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 - CTO TMX n/a n/a
7 3VTR Ki = 2.714 uM TCG C33 H59 N4 O20 CC(=O)N[C@....
70% 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 - CTO TMX n/a n/a
7 3VTR Ki = 2.714 uM TCG C33 H59 N4 O20 CC(=O)N[C@....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 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 - CTO TMX n/a n/a
7 3VTR Ki = 2.714 uM TCG C33 H59 N4 O20 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OAN; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 OAN 1 1
2 OGN 1 1
3 8M7 0.76 0.951613
4 NP6 0.76 0.921875
5 VPU 0.730769 0.893939
6 NAG GDL PHJ 0.622222 0.967213
7 5G0 GAL 0.56044 0.838235
8 LOG 0.492754 0.833333
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: 5
This union binding pocket(no: 1) in the query (biounit: 3s6t.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 3TTM PUT 2.31214
2 4CCO OGA 2.56959
3 5A6B OAN 13.3913
4 4AZC NGW 25.1131
5 4JAW NGT GAL 34.087
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 20 residues
No: Leader PDB Ligand Sequence Similarity
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