Receptor
PDB id Resolution Class Description Source Keywords
2CBJ 2.35 Å EC: 3.2.1.52 STRUCTURE OF THE CLOSTRIDIUM PERFRINGENS NAGJ FAMILY 84 GLYC HYDROLASE, A HOMOLOGUE OF HUMAN O-GLCNACASE IN COMPLEX WITH CLOSTRIDIUM PERFRINGENS O-GLCNAC FAMILY 84 GLYCOSIDE HYDROLASES GLYCOSIDE HYDROLASHYALURONIDASES CARBOHYDRATES HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM AND INHIBITI EUKARYOTIC O-GLCNAC HYDROLYSIS. EMBO J. V. 25 1569 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:1626;
B:1627;
 Invalid;
Invalid;
 none;
none;
 submit data
35.453 Cl [Cl-]
OAN A:1625;
B:1625;
 Valid;
Valid;
 none;
none;
 Ki = 5.4 nM
353.327 C15 H19 N3 O7 CC(=O...
View in 3D viewer
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: OAN; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 OAN 1 1
2 OGN 1 1
3 8M7 0.76 0.951613
4 NP6 0.76 0.921875
5 VPU 0.730769 0.893939
6 GDL PHJ NAG 0.622222 0.967213
7 5G0 GAL 0.56044 0.838235
8 GYZ 0.5 0.864407
9 LOG 0.492754 0.833333
Similar Ligands (3D)
Ligand no: 1; Ligand: OAN; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GDV 0.9250
2 V0N 0.9025
3 LEC 0.9022
4 FVQ 0.8584
5 IDE 0.8583
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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