Receptor
PDB id Resolution Class Description Source Keywords
4AZB 2.1 Å EC: 3.2.1.52 DIFFERENTIAL INHIBITION OF THE TANDEM GH20 CATALYTIC MODULES IN THE PNEUMOCOCCAL EXO-BETA-D-N- A CETYLGLUCOSAMINIDASE, STRH STREPTOCOCCUS PNEUMONIAE HYDROLASE
Ref.: INHIBITION OF THE FAMILY 20 GLYCOSIDE HYDROLASE CAT MODULES IN THE STREPTOCOCCUS PNEUMONIAE EXO-BETA-D-ACETYLGLUCOSAMINIDASE, STRH. ORG.BIOMOL.CHEM. V. 11 7907 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1614;
A:1615;
A:1612;
A:1613;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
EDO A:1610;
A:1608;
A:1607;
A:1611;
A:1609;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
OAN A:1606;
Valid;
none;
Kd = 57.69 nM
353.327 C15 H19 N3 O7 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AZ6 1.36 Å EC: 3.2.1.52 DIFFERENTIAL INHIBITION OF THE TANDEM GH20 CATALYTIC MODULES PNEUMOCOCCAL EXO-BETA-D-N-ACETYLGLUCOSAMINIDASE, STRH STREPTOCOCCUS PNEUMONIAE HYDROLASE
Ref.: INHIBITION OF THE FAMILY 20 GLYCOSIDE HYDROLASE CAT MODULES IN THE STREPTOCOCCUS PNEUMONIAE EXO-BETA-D-ACETYLGLUCOSAMINIDASE, STRH. ORG.BIOMOL.CHEM. V. 11 7907 2013
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 4AZ7 - LOG C8 H14 N2 O6 CC(=O)N[C@....
2 4AZB Kd = 57.69 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 4AZ5 Kd = 1.02 uM NGW C8 H15 N O4 S C[C@H]1N[C....
4 2YL8 - MAN NAG n/a n/a
5 4AZ6 Ki = 0.8 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 4AZ7 - LOG C8 H14 N2 O6 CC(=O)N[C@....
2 4AZB Kd = 57.69 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 4AZ5 Kd = 1.02 uM NGW C8 H15 N O4 S C[C@H]1N[C....
4 2YL8 - MAN NAG n/a n/a
5 4AZ6 Ki = 0.8 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4AZ7 - LOG C8 H14 N2 O6 CC(=O)N[C@....
2 4AZB Kd = 57.69 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
3 4AZ5 Kd = 1.02 uM NGW C8 H15 N O4 S C[C@H]1N[C....
4 2YL8 - MAN NAG n/a n/a
5 4AZ6 Ki = 0.8 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 4AZI Kd = 35.56 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
7 4AZH - LOG C8 H14 N2 O6 CC(=O)N[C@....
8 4AZG Kd = 79.05 nM OAN C15 H19 N3 O7 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 : 4AZ6; Ligand: OAN; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 4az6.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 6JQF NAG 32.4138
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