Receptor
PDB id Resolution Class Description Source Keywords
5UTP 2.2 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA FAMILY 3 GLYCO HYDROLASE (NAGZ) BOUND TO N-ETHYLBUTYRYL-PUGNAC BURKHOLDERIA CENOCEPACIA GLYCOSIDE HYDROLASE FAMILY 3 NAGZ HYDROLASE-HYDROLASE INHCOMPLEX
Ref.: CONFORMATIONAL FLEXIBILITY OF THE GLYCOSIDASE NAGZ TO BIND STRUCTURALLY DIVERSE INHIBITORS TO SUPPRESS BETA-LACTAM ANTIBIOTIC RESISTANCE. PROTEIN SCI. V. 26 1161 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
8M7 B:901;
A:900;
 Valid;
Valid;
 none;
none;
 Ki = 3 uM
409.434 C19 H27 N3 O7 CCC(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UTQ 2.2 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA FAMILY 3 GLYCO HYDROLASE (NAGZ) BOUND TO PUGNAC BURKHOLDERIA CENOCEPACIA GLYCOSIDE HYDROLASE GH FAMILY 3 HYDROLASE-HYDROLASE INHIBCOMPLEX
Ref.: CONFORMATIONAL FLEXIBILITY OF THE GLYCOSIDASE NAGZ TO BIND STRUCTURALLY DIVERSE INHIBITORS TO SUPPRESS BETA-LACTAM ANTIBIOTIC RESISTANCE. PROTEIN SCI. V. 26 1161 2017
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5UTQ Ki = 0.05 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 5UTP Ki = 3 uM 8M7 C19 H27 N3 O7 CCC(CC)C(=....
3 4MSS Ki = 3.6 uM 2CZ C8 H16 N2 O4 CC(=O)N[C@....
4 5UTR Kd = 7 uM 8MP C10 H20 N2 O4 CCCC(=O)N[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5UTQ Ki = 0.05 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 5UTP Ki = 3 uM 8M7 C19 H27 N3 O7 CCC(CC)C(=....
3 4MSS Ki = 3.6 uM 2CZ C8 H16 N2 O4 CC(=O)N[C@....
4 5UTR Kd = 7 uM 8MP C10 H20 N2 O4 CCCC(=O)N[....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 5UTQ Ki = 0.05 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
2 5UTP Ki = 3 uM 8M7 C19 H27 N3 O7 CCC(CC)C(=....
3 4MSS Ki = 3.6 uM 2CZ C8 H16 N2 O4 CC(=O)N[C@....
4 5UTR Kd = 7 uM 8MP C10 H20 N2 O4 CCCC(=O)N[....
5 3GSM - VPU C18 H25 N3 O7 CCCCC(=O)N....
6 2OXN Ki = 0.036 uM OAN C15 H19 N3 O7 CC(=O)N[C@....
7 3GS6 - NP6 C17 H23 N3 O7 CCCC(=O)N[....
8 1Y65 - NAG C8 H15 N O6 CC(=O)N[C@....
9 4GVF - NAG C8 H15 N O6 CC(=O)N[C@....
10 4GVI - NAG AH0 n/a n/a
11 4HZM Ki = 23.2 uM 1BW C10 H20 N2 O4 CCCC(=O)N[....
12 5G3R - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 8M7; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 8M7 1 1
2 OAN 0.76 0.951613
3 OGN 0.76 0.951613
4 NP6 0.746835 0.909091
5 VPU 0.719512 0.910448
6 5G0 GAL 0.510204 0.802817
7 GDL PHJ NAG 0.504951 0.952381
8 GYZ 0.464286 0.822581
Similar Ligands (3D)
Ligand no: 1; Ligand: 8M7; 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 : 5UTQ; 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: 5utq.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5UTQ; 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: 5utq.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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