Receptor
PDB id Resolution Class Description Source Keywords
5UTR 2.15 Å EC: 3.2.1.52 CRYSTAL STRUCTURE OF BURKHOLDERIA CENOCEPACIA FAMILY 3 GLYCO HYDROLASE (NAGZ) BOUND TO (3S,4R,5R,6S)-3-BUTYRYL-4,5,6- T RIHYDROXYAZEPANE 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
8MP A:401;
B:401;
Valid;
Valid;
none;
none;
Kd = 7 uM
232.277 C10 H20 N2 O4 CCCC(...
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: 8MP; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 8MP 1 1
2 F34 0.595745 0.877551
3 2CZ 0.595745 0.877551
4 1BW 0.584906 0.884615
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UTQ; Ligand: OAN; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 5utq.bio2) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PS9 FAD 0.02673 0.40638 3.42857
2 5K6N XYP 0.00008459 0.45664 4
3 1SR7 MOF 0.01595 0.40711 5.40541
4 5L7G 6QE 0.01211 0.40166 5.57377
5 4Y2H 49K 0.02756 0.40394 6.57143
6 5HCV 60R 0.01349 0.40109 6.61479
7 5CSD ACD 0.02763 0.40296 8.80503
8 4I3G BGC 0.00001554 0.48433 21.1429
9 5JU6 BGC 0.00003118 0.47197 22.2857
10 4IID NOJ 0.0002247 0.47189 22.2857
11 5JP0 BGC 0.0000003643 0.63982 22.5714
12 1X38 IDD 0.00001109 0.53014 25.4286
13 2X41 BGC 0.00005936 0.45028 26
14 4ZOA IFM 0.000006809 0.48455 28.2857
Pocket No.: 2; Query (leader) PDB : 5UTQ; Ligand: OAN; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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