Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZX7 A:901;
B:902;
 Valid;
Valid;
 none;
none;
 Ki = 0.427 nM
319.356 C16 H21 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: ZX7; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 ZX7 1 1
2 ZX8 0.565789 0.961538
3 TA9 0.481928 0.90566
4 ZX6 0.47561 0.962264
Similar Ligands (3D)
Ligand no: 1; Ligand: ZX7; Similar ligands found: 50
No: Ligand Similarity coefficient
1 MNI 0.9163
2 GYZ 0.9148
3 P0F 0.9026
4 JV5 0.8993
5 17W 0.8935
6 SBW 0.8902
7 BUN 0.8899
8 JV8 0.8890
9 F2B 0.8881
10 93G 0.8850
11 FSB 0.8848
12 FZ8 0.8847
13 MMA DH6 0.8827
14 BAI 0.8822
15 E65 0.8810
16 2ZT 0.8805
17 XEB 0.8798
18 7CE 0.8797
19 FZ9 0.8795
20 4AJ 0.8787
21 JPW 0.8787
22 JZJ 0.8775
23 0JB 0.8756
24 IYX 0.8752
25 4P9 0.8748
26 E8Z 0.8746
27 30Z 0.8740
28 FFB 0.8718
29 D9Q 0.8717
30 KS2 0.8713
31 IOF 0.8711
32 IOA 0.8700
33 B1N 0.8689
34 B1W 0.8686
35 INW 0.8672
36 4KN 0.8655
37 1C6 0.8649
38 A0R 0.8647
39 F5N 0.8634
40 FO2 0.8628
41 43G 0.8613
42 D6X 0.8609
43 UL7 0.8605
44 YH5 0.8602
45 8Y4 0.8590
46 KTG 0.8589
47 9M9 0.8571
48 5ET 0.8569
49 2KR 0.8551
50 KT4 0.8541
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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