Receptor
PDB id Resolution Class Description Source Keywords
5ABF 2.1 Å EC: 3.2.1.169 STRUCTURE OF GH84 WITH LIGAND BACTEROIDES THETAIOTAOMICRON HYDROLASE TIM-BARREL INHIBITOR
Ref.: A CONVENIENT APPROACH TO STEREOISOMERIC IMINOCYCLIT GENERATION OF POTENT BRAIN-PERMEABLE OGA INHIBITORS ANGEW.CHEM.INT.ED.ENGL. V. 54 15429 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:1715;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
EDO B:1716;
A:1716;
Invalid;
Invalid;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
XRJ A:1717;
B:1717;
Valid;
Valid;
none;
none;
Ki = 14 uM
274.357 C13 H26 N2 O4 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5ABF 2.1 Å EC: 3.2.1.169 STRUCTURE OF GH84 WITH LIGAND BACTEROIDES THETAIOTAOMICRON HYDROLASE TIM-BARREL INHIBITOR
Ref.: A CONVENIENT APPROACH TO STEREOISOMERIC IMINOCYCLIT GENERATION OF POTENT BRAIN-PERMEABLE OGA INHIBITORS ANGEW.CHEM.INT.ED.ENGL. V. 54 15429 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5ABF Ki = 14 uM XRJ C13 H26 N2 O4 CCCCCN1[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5ABF Ki = 14 uM XRJ C13 H26 N2 O4 CCCCCN1[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5ABF Ki = 14 uM XRJ C13 H26 N2 O4 CCCCCN1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: XRJ; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 XQO 1 1
2 XRJ 1 1
3 YWN 1 1
4 V0N 0.5625 0.833333
5 XHA 0.5 0.820895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5ABF; Ligand: XRJ; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 5abf.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5UN9 NHT 29.9603
2 2J62 GSZ 48.3165
Pocket No.: 2; Query (leader) PDB : 5ABF; Ligand: XRJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5abf.bio2) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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