Receptor
PDB id Resolution Class Description Source Keywords
2Y0E 1.75 Å EC: 1.1.1.22 BCEC AND THE FINAL STEP OF UGDS REACTION BURKHOLDERIA CEPACIA OXIDOREDUCTASE CARBOHYDRATE SYNTHESIS EXOPOLYSACCHARIDE CFIBROSIS
Ref.: STRUCTURE OF BURKHOLDERIA CEPACIA UDP-GLUCOSE DEHYD (UGD) BCEC AND ROLE OF TYR10 IN FINAL HYDROLYSIS OF THIOESTER INTERMEDIATE. J.BACTERIOL. V. 193 3978 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:1463;
B:1463;
C:1461;
D:1462;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
GOL A:1464;
A:1465;
A:1466;
C:1462;
C:1463;
D:1463;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1460;
A:1461;
A:1462;
B:1458;
B:1459;
B:1460;
B:1461;
B:1462;
C:1458;
C:1459;
C:1460;
D:1459;
D:1460;
D:1461;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
UGA A:501;
B:501;
C:501;
D:501;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
580.285 C15 H22 N2 O18 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Y0E 1.75 Å EC: 1.1.1.22 BCEC AND THE FINAL STEP OF UGDS REACTION BURKHOLDERIA CEPACIA OXIDOREDUCTASE CARBOHYDRATE SYNTHESIS EXOPOLYSACCHARIDE CFIBROSIS
Ref.: STRUCTURE OF BURKHOLDERIA CEPACIA UDP-GLUCOSE DEHYD (UGD) BCEC AND ROLE OF TYR10 IN FINAL HYDROLYSIS OF THIOESTER INTERMEDIATE. J.BACTERIOL. V. 193 3978 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2Y0E - UGA C15 H22 N2 O18 P2 C1=CN(C(=O....
2 2Y0C - UGA C15 H22 N2 O18 P2 C1=CN(C(=O....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2Y0E - UGA C15 H22 N2 O18 P2 C1=CN(C(=O....
2 2Y0C - UGA C15 H22 N2 O18 P2 C1=CN(C(=O....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2Q3E - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
2 5TJH - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
3 2QG4 - NAD C21 H27 N7 O14 P2 c1cc(c[n+]....
4 3KHU - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
5 4EDF Kd = 33 uM UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
6 3PTZ - UDX C14 H22 N2 O16 P2 C1[C@H]([C....
7 2Y0E - UGA C15 H22 N2 O18 P2 C1=CN(C(=O....
8 2Y0C - UGA C15 H22 N2 O18 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UGA; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 UGB 1 1
2 UGA 1 1
3 HP7 0.776596 0.985075
4 GDU 0.738636 0.985075
5 UPG 0.738636 0.985075
6 UFM 0.738636 0.985075
7 GUD 0.738636 0.985075
8 MJZ 0.731959 0.956522
9 USQ 0.698925 0.857143
10 UFG 0.677419 0.929577
11 UAD 0.677419 0.985075
12 UDX 0.677419 0.985075
13 UPF 0.659574 0.929577
14 U2F 0.659574 0.929577
15 G3N 0.65625 0.956522
16 UDP 0.654762 0.955224
17 UTP 0.651163 0.955224
18 UD2 0.65 0.970588
19 UD1 0.65 0.970588
20 F5P 0.640777 0.956522
21 F5G 0.640777 0.970588
22 UD4 0.640777 0.956522
23 UD7 0.637255 0.970588
24 UNP 0.629214 0.927536
25 EPZ 0.62037 0.956522
26 EEB 0.614679 0.942857
27 IUG 0.613208 0.846154
28 660 0.610526 0.942029
29 URM 0.610526 0.942029
30 UDZ 0.601852 0.891892
31 3UC 0.6 0.929577
32 EPU 0.6 0.942857
33 U5P 0.583333 0.940298
34 UPP 0.583333 0.955882
35 U 0.583333 0.940298
36 UDH 0.583333 0.853333
37 UPU 0.580645 0.955224
38 12V 0.579439 0.915493
39 HWU 0.579439 0.915493
40 UDM 0.567308 0.928571
41 44P 0.563218 0.914286
42 UMA 0.559322 0.956522
43 UD0 0.546154 0.857143
44 UDP UDP 0.544444 0.925373
45 2KH 0.537634 0.927536
46 U22 0.532258 0.825
47 U21 0.52 0.846154
48 U20 0.52 0.846154
49 Y6W 0.509804 0.902778
50 C5G 0.509615 0.929577
51 2QR 0.5 0.835443
52 4RA 0.496241 0.868421
53 UAG 0.492537 0.90411
54 GDX 0.486957 0.797468
55 UP5 0.478632 0.866667
56 UUA 0.47619 0.787879
57 U U 0.47619 0.941176
58 2GW 0.473214 0.942857
59 URI 0.464286 0.850746
60 4TC 0.458333 0.844156
61 1GW 0.457627 0.90411
62 UML 0.452055 0.846154
63 CXY 0.449541 0.929577
64 CJB 0.448276 0.835821
65 CSQ 0.442478 0.864865
66 CSV 0.442478 0.864865
67 U3P 0.434783 0.897059
68 UA3 0.434783 0.897059
69 PMP UD1 0.417266 0.822785
70 CTP 0.411765 0.901408
71 HF4 0.411765 0.901408
72 U4S 0.410526 0.743243
73 CDP 0.41 0.901408
74 U1S 0.409524 0.786667
75 TRH 0.40708 0.878378
76 1JB 0.40708 0.878378
77 18T 0.40708 0.878378
78 PUP 0.405405 0.873239
79 U2P 0.404255 0.911765
80 U3S 0.402062 0.767123
81 N3E 0.4 0.77027
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Y0E; Ligand: UGA; 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: 2y0e.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Y0E; Ligand: UGA; 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: 2y0e.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2Y0E; Ligand: UGA; 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: 2y0e.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2Y0E; Ligand: UGA; 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: 2y0e.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
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