Receptor
PDB id Resolution Class Description Source Keywords
4MSS 1.8 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA FAMILY 3 GLYCO HYDROLASE (NAGZ) BOUND TO (3S,4R,5R,6S)-3-ACETAMIDO-4,5,6- T RIHYDROXYAZEPANE BURKHOLDERIA CENOCEPACIA TIM BARREL HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: SELECTIVE TRIHYDROXYAZEPANE NAGZ INHIBITORS INCREAS SENSITIVITY OF PSEUDOMONAS AERUGINOSA TO BETA-LACTA CHEM.COMMUN.(CAMB.) V. 49 10983 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:403;
B:402;
A:402;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
2CZ A:401;
B:401;
Valid;
Valid;
none;
none;
Ki = 3.6 uM
204.224 C8 H16 N2 O4 CC(=O...
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 17 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 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[....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 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 = 0.048 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
Ligand no: 1; Ligand: 2CZ; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 2CZ 1 1
2 F34 1 1
3 8MP 0.595745 0.877551
4 NOK 0.510638 0.836735
5 DJN 0.510638 0.836735
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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