Receptor
PDB id Resolution Class Description Source Keywords
2ZX6 2.42 Å EC: 3.2.1.51 ALPHA-L-FUCOSIDASE COMPLEXED WITH INHIBITOR, F10-1C THERMOTOGA MARITIMA TIM BARREL HYDROLASE
Ref.: STRUCTURAL BASIS OF ALPHA-FUCOSIDASE INHIBITION BY IMINOCYCLITOLS WITH K(I) VALUES IN THE MICRO- TO PI RANGE. ANGEW.CHEM.INT.ED.ENGL. V. 49 337 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZX6 A:901;
B:902;
 Valid;
Valid;
 none;
none;
 Ki = 0.475 nM
333.382 C17 H23 N3 O4 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2ZX7 2.48 Å EC: 3.2.1.51 ALPHA-L-FUCOSIDASE COMPLEXED WITH INHIBITOR, F10-2C THERMOTOGA MARITIMA TIM BARREL HYDROLASE
Ref.: STRUCTURAL BASIS OF ALPHA-FUCOSIDASE INHIBITION BY IMINOCYCLITOLS WITH K(I) VALUES IN THE MICRO- TO PI RANGE. ANGEW.CHEM.INT.ED.ENGL. V. 49 337 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ZX6 Ki = 0.475 nM ZX6 C17 H23 N3 O4 C[C@H]1[C@....
2 2ZXD Ki = 6 uM ZXD C8 H17 N O3 CC(C)[C@H]....
3 2ZX7 Ki = 0.427 nM ZX7 C16 H21 N3 O4 C[C@H]1[C@....
4 2ZX8 Ki = 0.441 nM ZX8 C16 H20 N2 O5 C[C@H]1[C@....
5 2ZWZ Ki = 16.3 nM ZWZ C7 H16 N2 O3 C[C@H]1[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ZX6 Ki = 0.475 nM ZX6 C17 H23 N3 O4 C[C@H]1[C@....
2 2ZXD Ki = 6 uM ZXD C8 H17 N O3 CC(C)[C@H]....
3 2ZX7 Ki = 0.427 nM ZX7 C16 H21 N3 O4 C[C@H]1[C@....
4 2ZX8 Ki = 0.441 nM ZX8 C16 H20 N2 O5 C[C@H]1[C@....
5 2ZWZ Ki = 16.3 nM ZWZ C7 H16 N2 O3 C[C@H]1[C@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ZX6 Ki = 0.475 nM ZX6 C17 H23 N3 O4 C[C@H]1[C@....
2 2ZXD Ki = 6 uM ZXD C8 H17 N O3 CC(C)[C@H]....
3 2ZX7 Ki = 0.427 nM ZX7 C16 H21 N3 O4 C[C@H]1[C@....
4 2ZX8 Ki = 0.441 nM ZX8 C16 H20 N2 O5 C[C@H]1[C@....
5 2ZWZ Ki = 16.3 nM ZWZ C7 H16 N2 O3 C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ZX6; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 ZX6 1 1
2 IAG 0.535211 0.709091
3 ZX7 0.47561 0.962264
4 IAV 0.455696 0.649123
5 IAD 0.455696 0.678571
6 ZX8 0.425287 0.925926
Similar Ligands (3D)
Ligand no: 1; Ligand: ZX6; Similar ligands found: 1
No: Ligand Similarity coefficient
1 TQT 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ZX7; Ligand: ZX7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2zx7.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2ZX7; Ligand: ZX7; 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: 2zx7.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2ZX7; Ligand: ZX7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2zx7.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2ZX7; Ligand: ZX7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2zx7.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2ZX7; Ligand: ZX7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2zx7.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2ZX7; Ligand: ZX7; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2zx7.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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