Receptor
PDB id Resolution Class Description Source Keywords
2WVU 1.95 Å EC: 3.2.1.51 CRYSTAL STRUCTURE OF A MICHAELIS COMPLEX OF ALPHA-L-FUCOSIDA FROM BACTEROIDES THETAIOTAOMICRON WITH THE SYNTHETIC SUBSTRN ITROPHENYL-ALPHA-L-FUCOSE BACTEROIDES THETAIOTAOMICRON ALPHA-L-FUCOSE HYDROLASE GLYCOSIDE HYDROLASE FAMILY 29
Ref.: ANALYSIS OF THE REACTION COORDINATE OF ALPHA-L-FUCO A COMBINED STRUCTURAL AND QUANTUM MECHANICAL APPROA J.AM.CHEM.SOC. V. 132 1804 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1472;
B:1472;
C:1472;
C:1473;
D:1472;
D:1473;
D:1474;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
JFZ A:2001;
B:2001;
C:2001;
D:2001;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
285.25 C12 H15 N O7 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2XIB 2.2 Å EC: 3.2.1.51 CRYSTAL STRUCTURE OF AN ALPHA-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON IN COMPLEX WITH D EOXYFUCONOJIRIMYCIN BACTEROIDES THETAIOTAOMICRON FUCOSIDASE HYDROLASE METAL BINDING INHIBITORS
Ref.: STRUCTURAL AND THERMODYNAMIC ANALYSES OF ALPHA-L-FU INHIBITORS. CHEMBIOCHEM V. 11 1971 2010
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PEE - 2OX C13 H16 N4 O2 C[C@H]1[C@....
2 2XII Kd = 63.3 nM TA9 C21 H22 N2 O5 C[C@H]1[C@....
3 2WVS - FUF C6 H11 F O4 C[C@H]1[C@....
4 2WVU - JFZ C12 H15 N O7 C[C@H]1[C@....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 6HZY Ki = 121 uM GYZ C13 H16 N2 O6 C[C@H]1[C@....
7 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
8 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
9 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
10 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
11 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
12 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
13 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
14 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
15 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PEE - 2OX C13 H16 N4 O2 C[C@H]1[C@....
2 2XII Kd = 63.3 nM TA9 C21 H22 N2 O5 C[C@H]1[C@....
3 2WVS - FUF C6 H11 F O4 C[C@H]1[C@....
4 2WVU - JFZ C12 H15 N O7 C[C@H]1[C@....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 6HZY Ki = 121 uM GYZ C13 H16 N2 O6 C[C@H]1[C@....
7 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
8 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
9 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
10 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
11 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
12 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
13 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
14 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
15 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4PEE - 2OX C13 H16 N4 O2 C[C@H]1[C@....
2 2XII Kd = 63.3 nM TA9 C21 H22 N2 O5 C[C@H]1[C@....
3 2WVS - FUF C6 H11 F O4 C[C@H]1[C@....
4 2WVU - JFZ C12 H15 N O7 C[C@H]1[C@....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 6HZY Ki = 121 uM GYZ C13 H16 N2 O6 C[C@H]1[C@....
7 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
8 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
9 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
10 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
11 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
12 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
13 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
14 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
15 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: JFZ; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 JFZ 1 1
2 C3G 0.649123 0.93617
3 GLA NPO 0.614035 0.846154
4 PNW 0.614035 0.846154
5 MBE 0.614035 0.846154
6 147 0.614035 0.846154
7 PNA 0.614035 0.846154
8 PNG 0.614035 0.846154
9 NBZ GLA 0.614035 0.846154
10 KHP 0.589286 0.777778
11 NSQ 0.564516 0.666667
12 NGB 0.5 0.814815
13 NPJ 0.478873 0.814815
14 XTG 0.466667 0.758621
15 RCB 0.465753 0.814815
16 PNJ 0.461538 0.77193
17 6ZC 0.450704 0.737705
18 LEC 0.450704 0.737705
19 A2G NPO GAL 0.43038 0.714286
20 XYS NPO XYS 0.416667 0.830189
Similar Ligands (3D)
Ligand no: 1; Ligand: JFZ; Similar ligands found: 92
No: Ligand Similarity coefficient
1 GAL FUC 0.9089
2 GAL NPO 0.9044
3 6T5 0.9039
4 F18 0.9021
5 5R8 0.9006
6 GAT 0.9000
7 5YA 0.8979
8 U55 0.8974
9 BWG 0.8971
10 J45 0.8968
11 WCU 0.8966
12 GJG 0.8945
13 9JH 0.8925
14 MRE 0.8909
15 BO1 0.8907
16 QTJ 0.8903
17 QTD 0.8895
18 XYS XYS 0.8891
19 FT1 0.8885
20 5R9 0.8882
21 J5Z 0.8871
22 JZ8 0.8867
23 4K2 0.8840
24 GAL PHB 0.8839
25 G8V 0.8830
26 7ZO 0.8829
27 H5E 0.8826
28 1V0 0.8825
29 XYP XYP 0.8822
30 50Q 0.8815
31 JFS 0.8812
32 DFL 0.8805
33 M3W 0.8790
34 NXB 0.8789
35 8UY 0.8785
36 MQS 0.8784
37 MQR 0.8771
38 EDG AHR 0.8767
39 NAR 0.8767
40 LI4 0.8767
41 F0C 0.8758
42 FT3 0.8754
43 TCL 0.8749
44 A18 0.8745
45 9ME 0.8744
46 F1T 0.8739
47 VT3 0.8738
48 2L1 0.8737
49 4MP 0.8728
50 ZZ1 GAL 0.8725
51 JE7 0.8723
52 338 0.8720
53 XYP XYS 0.8719
54 LVP 0.8718
55 3DQ 0.8716
56 U4J 0.8705
57 M2E 0.8700
58 FT2 0.8692
59 U13 0.8690
60 IDZ 0.8690
61 QRP 0.8673
62 HO6 0.8657
63 7FZ 0.8656
64 NPZ 0.8651
65 A64 0.8643
66 RBV 0.8641
67 CT7 0.8639
68 6MD 0.8637
69 0QX 0.8636
70 CMG 0.8633
71 VIB 0.8626
72 UN4 0.8626
73 YX0 0.8617
74 A9E 0.8607
75 IW2 0.8607
76 XYP XDN 0.8601
77 ZZ1 GLA 0.8600
78 HI6 0.8597
79 TVZ 0.8591
80 B5A 0.8591
81 IW1 0.8590
82 0OM 0.8586
83 JVB 0.8581
84 LI7 0.8575
85 T5J 0.8564
86 KUP 0.8562
87 ADN 0.8554
88 8M5 0.8544
89 GVI 0.8541
90 AHR AHR 0.8529
91 LVY 0.8527
92 3WJ 0.8523
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XIB; Ligand: DFU; 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: 2xib.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2XIB; Ligand: DFU; 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: 2xib.bio4) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2XIB; Ligand: DFU; 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: 2xib.bio3) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2XIB; Ligand: DFU; 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: 2xib.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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