Receptor
PDB id Resolution Class Description Source Keywords
4azg 2.4 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
EDO B:2045;
A:2045;
B:2046;
A:2044;
A:2048;
B:2047;
B:2048;
A:2046;
A:2047;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
OAN B:2041;
A:2040;
Valid;
Valid;
none;
none;
Kd = 79.05 nM
353.327 C15 H19 N3 O7 CC(=O...
ACT A:2042;
B:2044;
B:2042;
A:2043;
B:2043;
A:2041;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4AZI 1.98 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 (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 4AZI Kd = 35.56 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 4AZH - LOG C8 H14 N2 O6 CC(=O)N[C@....
3 4AZG Kd = 79.05 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 4AZI Kd = 35.56 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 4AZH - LOG C8 H14 N2 O6 CC(=O)N[C@....
3 4AZG Kd = 79.05 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 12 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 - NAG MAN 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
Ligand no: 1; Ligand: OAN; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 OGN 1 1
2 OAN 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 : 4AZI; Ligand: OAN; Similar sites found: 6
This union binding pocket(no: 1) in the query (biounit: 4azi.bio2) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GP6 QUE 0.02603 0.40093 2.80899
2 5D4Y BXP 0.008718 0.41319 2.8169
3 1UZ4 IFL 0.007652 0.41846 6.81818
4 5A6B OAN 0.00007748 0.42852 14.9321
5 4JAW NGT GAL 0.0000005005 0.60929 22.3982
6 4JAW GAL NGT 0.00000281 0.56683 22.3982
Pocket No.: 2; Query (leader) PDB : 4AZI; Ligand: OAN; Similar sites found: 6
This union binding pocket(no: 2) in the query (biounit: 4azi.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GP6 SIN 0.01396 0.41305 2.80899
2 3AIH BMA MAN MAN 0.01274 0.41022 4.03226
3 5FQ0 FLC 0.0202 0.4 5.26316
4 4OMJ 2TX 0.02405 0.41008 5.39568
5 4WVW SLT 0.01113 0.40904 5.55556
6 1Y0G 8PP 0.01786 0.42582 11.5183
Feedback