Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DFU A:1472;
B:1472;
C:1472;
D:1472;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 55.1 nM
147.172 C6 H13 N O3 C[C@H...
GOL A:1475;
B:1474;
B:1475;
C:1474;
D:1475;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1473;
A:1474;
B:1473;
C:1473;
D:1473;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
TRS D:1474;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
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 (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 - 147 C12 H15 N O8 c1cc(ccc1[....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
7 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
8 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
9 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
10 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
11 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
12 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
13 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
14 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 - 147 C12 H15 N O8 c1cc(ccc1[....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
7 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
8 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
9 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
10 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
11 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
12 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
13 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
14 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 - 147 C12 H15 N O8 c1cc(ccc1[....
5 4J28 Ki = 2 uM EAT C12 H15 N3 O2 C[C@H]1[C@....
6 4JFT Ki = 3.5 uM 1KN C12 H17 N O3 C[C@H]1[C@....
7 4PCS - 2M7 C13 H15 N O2 C[C@H]1[C@....
8 4JFU - K80 C12 H17 N O2 Cc1ccc(cc1....
9 4JFV Ki = 0.52 uM H57 C18 H26 Fe N2 O2 CC1C(C(C(N....
10 2XIB Kd = 55.1 nM DFU C6 H13 N O3 C[C@H]1[C@....
11 4PCT - H76 C7 H11 N O2 C[C@H]1[C@....
12 4JFS Ki = 5.4 uM 16Z C13 H19 N O3 C[C@H]1[C@....
13 4JFW Ki = 0.46 uM H58 C20 H30 Fe N2 O2 CC1C(C(C(N....
14 2WVT Kd = 755 nM FHN C7 H16 N O5 C([C@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DFU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 DFU 1 1
2 ZXD 0.411765 0.868421
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2XIB; Ligand: DFU; Similar sites found: 4
This union binding pocket(no: 1) in the query (biounit: 2xib.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LBF 137 0.01605 0.40898 3.23887
2 1PIG AGL GLC HMC AGL GLC BGC 0.008535 0.43236 3.31126
3 3UES DFU 0.000003599 0.56064 13.9073
4 4PSR FUL 0.0000002519 0.5338 34.4371
Pocket No.: 2; Query (leader) PDB : 2XIB; Ligand: DFU; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 2xib.bio4) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1E8G FAD 0.02617 0.42558 2.64901
2 1E8G FCR 0.02527 0.42558 2.64901
3 4E5H 0N8 0.02468 0.41141 3.20856
4 1LC8 33P 0.02358 0.4144 3.57143
5 4JKV 1KS 0.03003 0.40534 3.75276
6 4XXH T6P 0.02583 0.40248 3.92157
7 5EYP GTP 0.03483 0.40528 4.73373
8 1J49 NAD 0.04567 0.40088 4.8048
9 5MWK RAM ARA GAL 8PK 8OQ RAM 0.01759 0.40828 5.07726
10 1OLM VTQ 0.01498 0.41913 5.45906
11 1LN1 DLP 0.02656 0.41694 5.60748
12 3E8T UQ8 0.04357 0.42094 6.36364
13 4XBT 3ZQ 0.01143 0.41616 7.74194
14 4XBT FLC 0.01961 0.40365 7.74194
15 1ZUI SKM 0.02614 0.42021 11.9048
Pocket No.: 3; Query (leader) PDB : 2XIB; Ligand: DFU; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2XIB; Ligand: DFU; Similar sites found: 1
This union binding pocket(no: 4) in the query (biounit: 2xib.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OMJ 2TX 0.009243 0.42207 7.91367
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