Receptor
PDB id Resolution Class Description Source Keywords
5UQK 1.85 Å EC: 2.4.1.- CLOSTRIDIUM DIFFICILE TOXIN A (TCDA) GLUCOSYLTRANSFERASE DOM COMPLEX WITH U2F CLOSTRIDIOIDES DIFFICILE GLUCOSYLTRANSFERASE TOXIN TRANSFERASE
Ref.: CLOSTRIDIUM DIFFICILE TOXIN GLUCOSYLTRANSFERASE DOM COMPLEX WITH A NON-HYDROLYZABLE UDP-GLUCOSE ANALOGU J. STRUCT. BIOL. V. 198 203 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MN A:602;
Part of Protein;
none;
submit data
54.938 Mn [Mn+2...
U2F A:601;
Valid;
none;
submit data
568.293 C15 H23 F N2 O16 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5UQK 1.85 Å EC: 2.4.1.- CLOSTRIDIUM DIFFICILE TOXIN A (TCDA) GLUCOSYLTRANSFERASE DOM COMPLEX WITH U2F CLOSTRIDIOIDES DIFFICILE GLUCOSYLTRANSFERASE TOXIN TRANSFERASE
Ref.: CLOSTRIDIUM DIFFICILE TOXIN GLUCOSYLTRANSFERASE DOM COMPLEX WITH A NON-HYDROLYZABLE UDP-GLUCOSE ANALOGU J. STRUCT. BIOL. V. 198 203 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 4DMW - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
2 5UQL - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
3 5UQK - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5UQM - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
2 2BVL - GLC C6 H12 O6 C([C@@H]1[....
3 5UQN - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
4 2VKH - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
5 2VL8 ic50 ~ 30 uM CTS C8 H15 N O4 C1C[N@]2C[....
6 4DMW - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 5UQL - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
8 5UQK - U2F C15 H23 F N2 O16 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 17 families.
1 5UQM - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
2 2BVL - GLC C6 H12 O6 C([C@@H]1[....
3 5UQN - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
4 2VKH - UPG C15 H24 N2 O17 P2 C1=CN(C(=O....
5 2VL8 ic50 ~ 30 uM CTS C8 H15 N O4 C1C[N@]2C[....
6 4DMW - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
7 5UQL - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
8 5UQK - U2F C15 H23 F N2 O16 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: U2F; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 UPF 1 1
2 U2F 1 1
3 UPG 0.797619 0.943662
4 UFM 0.797619 0.943662
5 GUD 0.797619 0.943662
6 GDU 0.797619 0.943662
7 UFG 0.790698 1
8 UD2 0.697917 0.930556
9 UD1 0.697917 0.930556
10 UDP 0.691358 0.888889
11 UTP 0.686747 0.888889
12 USQ 0.677419 0.804878
13 UAD 0.673913 0.916667
14 UDX 0.673913 0.916667
15 UGA 0.659574 0.929577
16 UGB 0.659574 0.929577
17 G3N 0.652632 0.891892
18 UPU 0.647727 0.915493
19 3UC 0.645833 1
20 U5P 0.6375 0.875
21 UNP 0.625 0.864865
22 URM 0.623656 0.90411
23 660 0.623656 0.90411
24 EPZ 0.616822 0.917808
25 MJZ 0.61165 0.891892
26 EEB 0.611111 0.905405
27 EPU 0.611111 0.905405
28 UD4 0.605769 0.891892
29 UD7 0.601942 0.90411
30 HP7 0.601942 0.916667
31 UPP 0.595745 0.890411
32 UDH 0.595745 0.822785
33 44P 0.595238 0.853333
34 IUG 0.59434 0.795181
35 UDP GAL 0.587629 0.916667
36 UDZ 0.583333 0.835443
37 UMA 0.568965 0.917808
38 2KH 0.566667 0.864865
39 UDM 0.563107 0.891892
40 12V 0.560748 0.88
41 HWU 0.560748 0.88
42 UDP UDP 0.556818 0.861111
43 Y6W 0.55102 0.868421
44 C5G 0.55 0.893333
45 U21 0.540984 0.817073
46 U22 0.540984 0.797619
47 U20 0.540984 0.817073
48 U 0.531646 0.816901
49 URI 0.531646 0.816901
50 UP5 0.513274 0.8125
51 2GW 0.509259 0.905405
52 UAG 0.5 0.87013
53 2QR 0.496063 0.807229
54 UA3 0.494253 0.861111
55 U3P 0.494253 0.861111
56 CJB 0.493976 0.802817
57 4TC 0.491379 0.792683
58 CSV 0.490741 0.833333
59 CSQ 0.490741 0.833333
60 U U 0.485437 0.876712
61 1GW 0.478261 0.87013
62 DKX 0.476744 0.830986
63 UD0 0.474074 0.804878
64 UMF 0.47191 0.888889
65 4RA 0.470149 0.814815
66 PUP 0.466667 0.84
67 U2P 0.460674 0.875
68 UML 0.458333 0.817073
69 A U 0.45 0.790123
70 CXY 0.444444 0.868421
71 CTP 0.434343 0.842105
72 CDP 0.43299 0.842105
73 CH 0.430108 0.815789
74 DUT 0.42 0.815789
75 U4S 0.419355 0.696203
76 5FU 0.419355 0.917808
77 7XL 0.417476 0.844156
78 DAU 0.410714 0.846154
79 U3S 0.410526 0.717949
80 U2S 0.410526 0.730769
81 5GW 0.409524 0.866667
82 DUD 0.408163 0.815789
83 UPA 0.406504 0.825
84 C2G 0.40566 0.855263
85 U1S 0.403846 0.7375
86 U U U U 0.401869 0.863014
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5UQK; Ligand: U2F; Similar sites found: 15
This union binding pocket(no: 1) in the query (biounit: 5uqk.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O7Q UDP 0.003609 0.41811 3.46021
2 1O7Q GAL NAG 0.00301 0.41598 3.46021
3 3CU0 GAL GAL SO4 0.006302 0.40664 3.55872
4 3U2U UDP 0.001209 0.43815 3.80228
5 4M4K XYP XYP 0.002219 0.40657 3.83275
6 4M4K GDU 0.002219 0.40657 3.83275
7 5FV9 Y6W 0.004224 0.40375 4.30108
8 5FV9 UDP 0.004224 0.40375 4.30108
9 4GID 0GH 0.04937 0.40508 4.63918
10 3JSZ UPG 0.00000003151 0.59557 5.71429
11 2WZF UDP 0.00001197 0.46069 5.71429
12 2WZF BGC 0.000003445 0.43769 5.71429
13 1YRO GDU 0.01226 0.40008 14.6853
14 1GA8 UPF 0.000143 0.45049 21.865
15 1GA8 DEL 0.0002248 0.4125 21.865
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