Receptor
PDB id Resolution Class Description Source Keywords
2XPK 2.4 Å EC: 3.2.1.52 CELL-PENETRANT, NANOMOLAR O-GLCNACASE INHIBITORS SELECTIVE A LYSOSOMAL HEXOSAMINIDASES CLOSTRIDIUM PERFRINGENS HYDROLASE SIGNALLING
Ref.: CELL-PENETRANT, NANOMOLAR O-GLCNACASE INHIBITORS SE AGAINST LYSOSOMAL HEXOSAMINIDASES. CHEM.BIOL V. 17 1250 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
Z0M A:1625;
B:1625;
 Valid;
Valid;
 none;
none;
 Ki = 0.005 nM
391.485 C19 H25 N3 O4 S c1ccc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2J62 2.26 Å EC: 3.2.1.52 STRUCTURE OF A BACTERIAL O-GLCNACASE IN COMPLEX WITH GLCNACS CLOSTRIDIUM PERFRINGENS HYDROLASE
Ref.: GLCNACSTATIN: A PICOMOLAR, SELECTIVE O-GLCNACASE IN THAT MODULATES INTRACELLULAR O-GLCNACYLATION LEVELS J. AM. CHEM. SOC. V. 128 16484 2006
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 7KHV ic50 = 3300 nM X1A C18 H22 N8 O S Cc1cc(n2c(....
7 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 7KHV ic50 = 3300 nM X1A C18 H22 N8 O S Cc1cc(n2c(....
7 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2X0Y Ki = 25 uM X0T C10 H14 N4 O4 CN1c2c(n(c....
2 2XPK Ki = 0.005 nM Z0M C19 H25 N3 O4 S c1ccc(cc1)....
3 2WB5 - VGB C19 H26 N3 O4 CCC(=O)N[C....
4 2VUR ic50 = 30 uM YX1 C8 H17 N3 O7 CN(C(=O)N[....
5 2CBJ Ki = 5.4 nM OAN C15 H19 N3 O7 CC(=O)N[C@....
6 7KHV ic50 = 3300 nM X1A C18 H22 N8 O S Cc1cc(n2c(....
7 2J62 Ki = 4.6 pM GSZ C20 H28 N3 O4 CC(C)C(=O)....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: Z0M; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 Z0M 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: Z0M; Similar ligands found: 2
No: Ligand Similarity coefficient
1 VGB 0.9772
2 GSZ 0.9658
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2J62; Ligand: GSZ; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 2j62.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 24.4108
2 5M7S NHT 24.4108
3 5UN9 NHT 28.7698
4 5UN9 NHT 28.7698
5 5ABF XRJ 48.3165
Pocket No.: 2; Query (leader) PDB : 2J62; Ligand: GSZ; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 2j62.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 5M7S NHT 24.4108
2 5M7S NHT 24.4108
3 5UN9 NHT 28.7698
4 5UN9 NHT 28.7698
5 5ABF XRJ 48.3165
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