Receptor
PDB id Resolution Class Description Source Keywords
7KHV 2.3 Å EC: 3.2.1.52 CPOGA IN COMPLEX WITH LIGAND 54 CLOSTRIDIUM PERFRINGENS GLYCOSIDE HYDROLASE INHIBITOR HYDROLASE HYDROLASE-INHIBITCOMPLEX
Ref.: DIAZASPIRONONANE NONSACCHARIDE INHIBITORS OF O-GLCN (OGA) FOR THE TREATMENT OF NEURODEGENERATIVE DISORD J.MED.CHEM. V. 63 14017 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA E:702;
D:702;
A:702;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
40.078 Ca [Ca+2...
SO4 F:707;
D:709;
E:705;
C:706;
B:707;
F:706;
C:707;
B:708;
A:704;
B:705;
D:704;
F:705;
E:706;
B:704;
A:705;
E:704;
C:703;
F:703;
A:703;
C:708;
C:705;
D:706;
D:708;
D:705;
F:704;
A:707;
C:709;
C:704;
D:707;
A:706;
D:710;
E:703;
B:706;
D:711;
A:708;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
X1A B:701;
C:701;
D:701;
E:701;
A:701;
F:701;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
 ic50 = 3300 nM
398.485 C18 H22 N8 O S Cc1cc...
CL C:702;
D:703;
B:703;
B:702;
F:702;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
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: X1A; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 X1A 1 1
2 WG4 0.452991 0.902778
Similar Ligands (3D)
Ligand no: 1; Ligand: X1A; Similar ligands found: 0
No: Ligand Similarity coefficient
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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