Receptor
PDB id Resolution Class Description Source Keywords
3SUT 1.9 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BETA-HEXOSAMINIDASE FROM PAENIBACILLUS IN COMPLEX WITH PUGNAC PAENIBACILLUS STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INRSGI TIM BARREL HYDROLASE CARBOHYDRATE/SUGAR BINDING
Ref.: GAINING INSIGHT INTO THE INHIBITION OF GLYCOSIDE HY FAMILY 20 EXO-BETA-N-ACETYLHEXOSAMINIDASES USING A STRUCTURAL APPROACH ORG.BIOMOL.CHEM. V. 10 2607 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OAN A:2000;
 Valid;
 none;
 Ki = 0.014 uM
353.327 C15 H19 N3 O7 CC(=O...
SO4 A:1500;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3SUT 1.9 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BETA-HEXOSAMINIDASE FROM PAENIBACILLUS IN COMPLEX WITH PUGNAC PAENIBACILLUS STRUCTURAL GENOMICS RIKEN STRUCTURAL GENOMICS/PROTEOMICS INRSGI TIM BARREL HYDROLASE CARBOHYDRATE/SUGAR BINDING
Ref.: GAINING INSIGHT INTO THE INHIBITION OF GLYCOSIDE HY FAMILY 20 EXO-BETA-N-ACETYLHEXOSAMINIDASES USING A STRUCTURAL APPROACH ORG.BIOMOL.CHEM. V. 10 2607 2012
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 3SUT Ki = 0.014 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 3SUV - NOK C8 H16 N2 O4 CC(=O)N[C@....
3 3SUU Ki = 0.003 uM OGN C15 H19 N3 O7 CC(=O)N[C@....
4 3GH7 - NGA C8 H15 N O6 CC(=O)N[C@....
5 3SUR Ki = 70 uM NGT C8 H13 N O4 S CC1=N[C@@H....
6 3SUS Ki = 71 uM GNL C8 H13 N O4 S CC1=N[C@@H....
7 3SUW Ki = 20 uM GC2 C10 H18 N2 O4 CC(=O)N[C@....
8 3GH5 - NAG C8 H15 N O6 CC(=O)N[C@....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 3SUT Ki = 0.014 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 3SUV - NOK C8 H16 N2 O4 CC(=O)N[C@....
3 3SUU Ki = 0.003 uM OGN C15 H19 N3 O7 CC(=O)N[C@....
4 3GH7 - NGA C8 H15 N O6 CC(=O)N[C@....
5 3SUR Ki = 70 uM NGT C8 H13 N O4 S CC1=N[C@@H....
6 3SUS Ki = 71 uM GNL C8 H13 N O4 S CC1=N[C@@H....
7 3SUW Ki = 20 uM GC2 C10 H18 N2 O4 CC(=O)N[C@....
8 3GH5 - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1JAK Ki = 2.7 uM IFG C8 H16 N2 O4 CC(=O)N[C@....
2 1M01 Kd = 3 mM NAG C8 H15 N O6 CC(=O)N[C@....
3 5FCZ Ki = 68 uM TNX C8 H13 N O4 S CC(=S)NC1=....
4 1HP5 - NGT C8 H13 N O4 S CC1=N[C@@H....
5 5FD0 Ki = 2.4 uM NAG C8 H15 N O6 CC(=O)N[C@....
6 4C7F - GC2 C10 H18 N2 O4 CC(=O)N[C@....
7 1M04 - NAG C8 H15 N O6 CC(=O)N[C@....
8 4C7G - NGO C8 H14 N O5 CC1=[NH+][....
9 1M03 - NAG C8 H15 N O6 CC(=O)N[C@....
10 3SUT Ki = 0.014 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
11 3SUV - NOK C8 H16 N2 O4 CC(=O)N[C@....
12 3SUU Ki = 0.003 uM OGN C15 H19 N3 O7 CC(=O)N[C@....
13 3GH7 - NGA C8 H15 N O6 CC(=O)N[C@....
14 3SUR Ki = 70 uM NGT C8 H13 N O4 S CC1=N[C@@H....
15 3SUS Ki = 71 uM GNL C8 H13 N O4 S CC1=N[C@@H....
16 3SUW Ki = 20 uM GC2 C10 H18 N2 O4 CC(=O)N[C@....
17 3GH5 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: OAN; Similar ligands found: 9
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 GDL PHJ NAG 0.622222 0.967213
7 5G0 GAL 0.56044 0.838235
8 GYZ 0.5 0.864407
9 LOG 0.492754 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: OAN; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GDV 0.9250
2 V0N 0.9025
3 LEC 0.9022
4 FVQ 0.8584
5 IDE 0.8583
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3SUT; 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: 3sut.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback