Receptor
PDB id Resolution Class Description Source Keywords
5M7U 2.3 Å EC: 3.2.1.169 STRUCTURE OF HUMAN O-GLCNAC HYDROLASE WITH NEW IMINOCYCLITOL INHIBITOR HOMO SAPIENS HUMAN GLYCOSIDE HYDROLASE GLCNAC HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL INSIGHT INTO HUMAN O-GLCN NAT. CHEM. BIOL. V. 13 610 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
XHA A:1001;
B:1001;
 Valid;
Valid;
 Atoms found MORE than expected: % Diff = 2;
none;
 Ki = 8 nM
390.397 C18 H25 F3 N2 O4 CNC(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5M7S 2.4 Å EC: 3.2.1.169 STRUCTURE OF HUMAN O-GLCNAC HYDROLASE WITH BOUND TRANSITION ANALOG THIAMETG HOMO SAPIENS HOGA O-GLCNAC HYDROLASE
Ref.: STRUCTURAL AND FUNCTIONAL INSIGHT INTO HUMAN O-GLCN NAT. CHEM. BIOL. V. 13 610 2017
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5M7S Ki = 0.9 nM NHT C9 H16 N2 O4 S CCNC1=N[C@....
2 5M7U Ki = 8 nM XHA C18 H25 F3 N2 O4 CNC(=O)C[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5M7S Ki = 0.9 nM NHT C9 H16 N2 O4 S CCNC1=N[C@....
2 5M7U Ki = 8 nM XHA C18 H25 F3 N2 O4 CNC(=O)C[C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 5M7S Ki = 0.9 nM NHT C9 H16 N2 O4 S CCNC1=N[C@....
2 5M7U Ki = 8 nM XHA C18 H25 F3 N2 O4 CNC(=O)C[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: XHA; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 XHA 1 1
2 V0N 0.626667 0.953125
3 XRJ 0.5 0.820895
4 XQO 0.5 0.820895
5 YWN 0.5 0.820895
Similar Ligands (3D)
Ligand no: 1; Ligand: XHA; 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 : 5M7S; Ligand: NHT; Similar sites found with APoc: 5
This union binding pocket(no: 1) in the query (biounit: 5m7s.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2CHN NGT 20.5307
2 2CHN NGT 20.5307
3 5ABH YWN 20.7989
4 2J62 GSZ 24.4108
5 2J62 GSZ 24.4108
Pocket No.: 2; Query (leader) PDB : 5M7S; Ligand: NHT; Similar sites found with APoc: 5
This union binding pocket(no: 2) in the query (biounit: 5m7s.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 2CHN NGT 20.5307
2 2CHN NGT 20.5307
3 5ABH YWN 20.7989
4 2J62 GSZ 24.4108
5 2J62 GSZ 24.4108
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