Receptor
PDB id Resolution Class Description Source Keywords
2CER 2.29 Å EC: 3.2.1.21 BETA-GLYCOSIDASE FROM SULFOLOBUS SOLFATARICUS IN COMPLEX WITH PHENETHYL-SUBSTITUTED GLUCOIMIDAZOLE SULFOLOBUS SOLFATARICUS GLYCOSIDE HYDROLASE INHIBITOR TRANSITION STATE MIMIC FAMILY 1 GLUCOIMIDAZOLE HYDROLASE
Ref.: STRUCTURAL, KINETIC, AND THERMODYNAMIC ANALYSIS OF GLUCOIMIDAZOLE-DERIVED GLYCOSIDASE INHIBITORS. BIOCHEMISTRY V. 45 11879 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1491;
A:1492;
B:1491;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
PGI A:1490;
B:1490;
 Valid;
Valid;
 none;
none;
 Ki < 0.6 nM
305.349 C16 H21 N2 O4 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CER 2.29 Å EC: 3.2.1.21 BETA-GLYCOSIDASE FROM SULFOLOBUS SOLFATARICUS IN COMPLEX WITH PHENETHYL-SUBSTITUTED GLUCOIMIDAZOLE SULFOLOBUS SOLFATARICUS GLYCOSIDE HYDROLASE INHIBITOR TRANSITION STATE MIMIC FAMILY 1 GLUCOIMIDAZOLE HYDROLASE
Ref.: STRUCTURAL, KINETIC, AND THERMODYNAMIC ANALYSIS OF GLUCOIMIDAZOLE-DERIVED GLYCOSIDASE INHIBITORS. BIOCHEMISTRY V. 45 11879 2006
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 2CER Ki < 0.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
2 5IXE Kd = 2.3 mM 14O C8 H6 F N c1cc2c(cc[....
3 4EAN - IND C8 H7 N c1ccc2c(c1....
4 1UWU Ki = 1.04 uM GOX C6 H12 N2 O5 C([C@@H]1[....
5 1UWT Ki = 1.08 uM GTL C6 H12 N2 O5 C([C@@H]1[....
6 2CEQ Ki = 53 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2CER Ki < 0.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
2 5IXE Kd = 2.3 mM 14O C8 H6 F N c1cc2c(cc[....
3 4EAN - IND C8 H7 N c1ccc2c(c1....
4 1UWU Ki = 1.04 uM GOX C6 H12 N2 O5 C([C@@H]1[....
5 1UWT Ki = 1.08 uM GTL C6 H12 N2 O5 C([C@@H]1[....
6 2CEQ Ki = 53 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 2CER Ki < 0.6 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
2 5IXE Kd = 2.3 mM 14O C8 H6 F N c1cc2c(cc[....
3 4EAN - IND C8 H7 N c1ccc2c(c1....
4 1UWU Ki = 1.04 uM GOX C6 H12 N2 O5 C([C@@H]1[....
5 1UWT Ki = 1.08 uM GTL C6 H12 N2 O5 C([C@@H]1[....
6 2CEQ Ki = 53 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PGI; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 PGI 1 1
2 VGB 0.555556 0.857143
3 NHV 0.552239 0.898305
4 GSZ 0.547945 0.857143
5 GI4 0.507937 0.87931
6 GI2 0.470588 0.809524
7 GI3 0.421875 0.877193
Similar Ligands (3D)
Ligand no: 1; Ligand: PGI; Similar ligands found: 14
No: Ligand Similarity coefficient
1 IDE 0.9613
2 5RW 0.9131
3 EXP 0.9119
4 5RX 0.9102
5 EBB 0.9063
6 QDR 0.8987
7 5RU 0.8959
8 1UA 0.8861
9 EX7 0.8791
10 5RV 0.8736
11 A06 0.8691
12 YC8 0.8676
13 13F 0.8647
14 4KN 0.8574
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CER; Ligand: PGI; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2cer.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4EK7 BGC 40.8998
2 5YIF 8VR 42.5263
3 5YIF 8VR 42.5263
4 5OKG BG6 42.7403
5 4PBG BGP 47.6496
Pocket No.: 2; Query (leader) PDB : 2CER; Ligand: PGI; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 2cer.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 4EK7 BGC 40.8998
2 4EK7 BGC 40.8998
3 5YIF 8VR 42.5263
4 5YIF 8VR 42.5263
5 5OKG BG6 42.7403
6 5OKG BG6 42.7403
7 4JIE BMA 43.3538
8 4PBG BGP 47.6496
9 4PBG BGP 47.6496
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