Receptor
PDB id Resolution Class Description Source Keywords
2ZX8 2.33 Å EC: 3.2.1.51 ALPHA-L-FUCOSIDASE COMPLEXED WITH INHIBITOR, F10-2C-O 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
ZX8 A:901;
B:902;
Valid;
Valid;
none;
none;
Ki = 0.441 nM
320.34 C16 H20 N2 O5 C[C@H...
View in 3D viewer
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: ZX8; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ZX8 1 1
2 ZX7 0.565789 0.961538
3 TA9 0.431818 0.90566
4 ZX6 0.425287 0.925926
Similar Ligands (3D)
Ligand no: 1; Ligand: ZX8; Similar ligands found: 30
No: Ligand Similarity coefficient
1 MNI 0.9035
2 SBW 0.8961
3 17W 0.8913
4 FZ8 0.8901
5 F2B 0.8892
6 FSB 0.8887
7 JV8 0.8868
8 MMA DH6 0.8847
9 FFB 0.8847
10 IOF 0.8837
11 JV5 0.8804
12 IOA 0.8803
13 BUN 0.8792
14 4P9 0.8763
15 INW 0.8727
16 43G 0.8715
17 YH5 0.8700
18 4KN 0.8698
19 43H 0.8695
20 FZ9 0.8653
21 C95 0.8643
22 FO2 0.8635
23 BAI 0.8625
24 2ZT 0.8614
25 A0R 0.8609
26 APT 0.8566
27 PT1 0.8566
28 M62 0.8566
29 87C 0.8508
30 DG 0.8508
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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