Receptor
PDB id Resolution Class Description Source Keywords
2EPN 1.61 Å EC: 3.2.1.52 N-ACETYL-B-D-GLUCOSAMINIDASE (GCNA) FROM STREPTOCOCCUS GORDO STREPTOCOCCUS GORDONII GLYCOSIDE HYDROLASE FAMILY 20 GLUCOSAMINIDASE GCNA HYDRO
Ref.: STRUCTURE OF N-ACETYL-BETA-D-GLUCOSAMINIDASE (GCNA) ENDOCARDITIS PATHOGEN STREPTOCOCCUS GORDONII AND IT WITH THE MECHANISM-BASED INHIBITOR NAG-THIAZOLINE J.MOL.BIOL. V. 377 104 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NGT A:1650;
B:2650;
Valid;
Valid;
none;
none;
Ki = 60 nM
219.258 C8 H13 N O4 S CC1=N...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2EPN 1.61 Å EC: 3.2.1.52 N-ACETYL-B-D-GLUCOSAMINIDASE (GCNA) FROM STREPTOCOCCUS GORDO STREPTOCOCCUS GORDONII GLYCOSIDE HYDROLASE FAMILY 20 GLUCOSAMINIDASE GCNA HYDRO
Ref.: STRUCTURE OF N-ACETYL-BETA-D-GLUCOSAMINIDASE (GCNA) ENDOCARDITIS PATHOGEN STREPTOCOCCUS GORDONII AND IT WITH THE MECHANISM-BASED INHIBITOR NAG-THIAZOLINE J.MOL.BIOL. V. 377 104 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2EPN Ki = 60 nM NGT C8 H13 N O4 S CC1=N[C@@H....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2EPN Ki = 60 nM NGT C8 H13 N O4 S CC1=N[C@@H....
2 5AC4 - NGA C8 H15 N O6 CC(=O)N[C@....
3 5A69 Ki = 1.1 nM OGN C15 H19 N3 O7 CC(=O)N[C@....
4 5A6K Ki = 1130 nM NSG C8 H15 N O4 S C[C@H]1N[C....
5 5AC5 - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 2EPN Ki = 60 nM NGT C8 H13 N O4 S CC1=N[C@@H....
2 5AC4 - NGA C8 H15 N O6 CC(=O)N[C@....
3 5A69 Ki = 1.1 nM OGN C15 H19 N3 O7 CC(=O)N[C@....
4 5A6K Ki = 1130 nM NSG C8 H15 N O4 S C[C@H]1N[C....
5 5AC5 - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NGT; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 NGT 1 1
2 GNL 1 1
3 NHT 0.54717 0.833333
4 NB1 0.537037 0.918367
5 NGT GAL 0.492063 0.9
6 GAL NGT 0.492063 0.9
7 NGT NAG 0.464789 0.775862
8 SN5 NGT 0.464789 0.818182
9 SN5 SN5 NGT 0.428571 0.818182
10 NAG NAG NGT 0.428571 0.762712
11 BMA NGT MAN MAN 0.407407 0.9
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2EPN; Ligand: NGT; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 2epn.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4JAW NGT GAL 0.000008805 0.5815 1.91388
2 4JAW GAL NGT 0.00001005 0.57235 1.91388
3 2QF7 AGS 0.01813 0.41345 2.07337
4 3WRB GDE 0.02296 0.4024 2.39234
5 5GUE GGS 0.02447 0.40527 2.71903
6 1ZAP A70 0.0227 0.4056 2.92398
7 2CET PGI 0.02397 0.40701 2.99145
8 4HN1 TYD 0.01619 0.40062 3.48259
9 5H4R CTT 0.01526 0.40169 3.53535
10 1RYA GDP 0.03222 0.40404 3.75
11 1XPK CAA 0.02038 0.40547 4.38144
12 1W0O DAN 0.006108 0.4228 5.74163
13 2VBF TPP 0.02719 0.41018 6.84211
14 1DQX BMP 0.02954 0.40509 10.8614
15 4AZC NGW 0.00000018 0.60713 14.9321
Pocket No.: 2; Query (leader) PDB : 2EPN; Ligand: NGT; 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: 2epn.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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