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: 80
No: Ligand ECFP6 Tc MDL keys Tc
1 UGA 1 1
2 UGB 1 1
3 HP7 0.776596 0.985075
4 UPG 0.738636 0.985075
5 UFM 0.738636 0.985075
6 GDU 0.738636 0.985075
7 GUD 0.738636 0.985075
8 MJZ 0.731959 0.956522
9 USQ 0.698925 0.857143
10 UDX 0.677419 0.985075
11 UAD 0.677419 0.985075
12 UFG 0.677419 0.929577
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 UD4 0.640777 0.956522
21 UD7 0.637255 0.970588
22 UNP 0.629214 0.927536
23 EPZ 0.62037 0.956522
24 EEB 0.614679 0.942857
25 IUG 0.613208 0.846154
26 660 0.610526 0.942029
27 URM 0.610526 0.942029
28 UDZ 0.601852 0.891892
29 3UC 0.6 0.929577
30 EPU 0.6 0.942857
31 UPP 0.583333 0.955882
32 U5P 0.583333 0.940298
33 UDH 0.583333 0.853333
34 UPU 0.580645 0.955224
35 12V 0.579439 0.915493
36 HWU 0.579439 0.915493
37 UDM 0.567308 0.928571
38 44P 0.563218 0.914286
39 UMA 0.559322 0.956522
40 UD0 0.546154 0.857143
41 UDP GAL 0.544554 0.955882
42 UDP UDP 0.544444 0.925373
43 2KH 0.537634 0.927536
44 U22 0.532258 0.825
45 U20 0.52 0.846154
46 U21 0.52 0.846154
47 Y6W 0.509804 0.902778
48 C5G 0.509615 0.929577
49 2QR 0.5 0.835443
50 4RA 0.496241 0.868421
51 UAG 0.492537 0.90411
52 GDX 0.486957 0.797468
53 UP5 0.478632 0.866667
54 UUA 0.47619 0.787879
55 U U 0.47619 0.941176
56 2GW 0.473214 0.942857
57 U 0.464286 0.850746
58 URI 0.464286 0.850746
59 4TC 0.458333 0.844156
60 1GW 0.457627 0.90411
61 UML 0.452055 0.846154
62 CXY 0.449541 0.929577
63 CJB 0.448276 0.835821
64 CSV 0.442478 0.864865
65 CSQ 0.442478 0.864865
66 CH 0.43617 0.873239
67 U3P 0.434783 0.897059
68 UA3 0.434783 0.897059
69 CTP 0.411765 0.901408
70 U4S 0.410526 0.743243
71 PMP UD1 0.410072 0.831169
72 CDP 0.41 0.901408
73 U1S 0.409524 0.786667
74 TRH 0.40708 0.878378
75 18T 0.40708 0.878378
76 1JB 0.40708 0.878378
77 PUP 0.405405 0.873239
78 U2P 0.404255 0.911765
79 U3S 0.402062 0.767123
80 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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Y0E; Ligand: UGA; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 2y0e.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4U60 SIA 0.03058 0.40465 2.5
2 1ZZ7 S0H 0.02205 0.40672 3.53535
3 2HK9 SKM 0.02991 0.40378 3.76569
4 1VPD TLA 0.002143 0.46269 4.68227
5 5UC9 MYR 0.02564 0.40476 4.86726
6 5U5G 7VD 0.005394 0.43827 7.11864
7 1MUU GDX 0.0000000006058 0.66264 41.7431
8 1MV8 GDX 0.0000000003166 0.66084 42.6605
Pocket No.: 3; Query (leader) PDB : 2Y0E; Ligand: UGA; Similar sites found: 1
This union binding pocket(no: 3) in the query (biounit: 2y0e.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1SQL GUN 0.02746 0.40301 14.3836
Pocket No.: 4; Query (leader) PDB : 2Y0E; Ligand: UGA; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback