Receptor
PDB id Resolution Class Description Source Keywords
3BSS 2.3 Å EC: 2.7.7.23 PGLD FROM CAMPYLOBACTER JEJUNI, NCTC 11168, WITH NATIVE SUBS CAMPYLOBACTER JEJUNI LEFT-HAND BETA HELIX HEXAPEPTIDE REPEAT UDP ACETYL COENZYROSSMANN FOLD BACILLOSAMINE CAMPYLOBACTER PGL N-LINKED GLYCOSYLATION TRANSFERASE
Ref.: CRYSTAL STRUCTURE AND CATALYTIC MECHANISM OF PGLD F CAMPYLOBACTER JEJUNI. J.BIOL.CHEM. V. 283 27937 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UD4 A:201;
Valid;
none;
submit data
590.37 C17 H28 N4 O15 P2 C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5T2Y 1.94 Å EC: 2.7.7.23 CRYSTAL STRUCTURE OF C. JEJUNI PGLD IN COMPLEX WITH 5-METHYL (METHYLAMINO)-2-PHENETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXYL CAMPYLOBACTER JEJUNI SUBSP. JEJUNI SER(STRAIN ATCC 700819 / NCTC 11168) CAMPYLOBACTER JEJUNI BACTERIAL ACETYLTRANSFERASE INHIBITOR CTRANSFERASE-TRANSFERASE INHIBITOR COMPLEX
Ref.: TARGETING BACILLOSAMINE BIOSYNTHESIS IN BACTERIAL P DEVELOPMENT OF INHIBITORS TO A BACTERIAL AMINO-SUGA ACETYLTRANSFERASE FROM CAMPYLOBACTER JEJUNI. J. MED. CHEM. V. 60 2099 2017
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5TYH ic50 = 8.4 mM 7O4 C8 H6 N2 O3 c1cc(oc1)c....
2 2VHE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5T2Y ic50 = 2.2 uM 753 C17 H17 N3 O2 S Cc1c2c(nc(....
4 3BSY - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 3BSS - UD4 C17 H28 N4 O15 P2 C[C@@H]1[C....
6 3BSW - CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5TYH ic50 = 8.4 mM 7O4 C8 H6 N2 O3 c1cc(oc1)c....
2 2VHE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5T2Y ic50 = 2.2 uM 753 C17 H17 N3 O2 S Cc1c2c(nc(....
4 3BSY - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 3BSS - UD4 C17 H28 N4 O15 P2 C[C@@H]1[C....
6 3BSW - CIT C6 H8 O7 C(C(=O)O)C....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5TYH ic50 = 8.4 mM 7O4 C8 H6 N2 O3 c1cc(oc1)c....
2 2VHE - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 5T2Y ic50 = 2.2 uM 753 C17 H17 N3 O2 S Cc1c2c(nc(....
4 3BSY - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
5 3BSS - UD4 C17 H28 N4 O15 P2 C[C@@H]1[C....
6 3BSW - CIT C6 H8 O7 C(C(=O)O)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UD4; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 UD4 1 1
2 MJZ 0.754902 0.971429
3 HP7 0.745098 0.971014
4 UD2 0.742574 0.957143
5 UD1 0.742574 0.957143
6 UD7 0.711538 0.985507
7 UDZ 0.688073 0.881579
8 EEB 0.654867 0.957747
9 EPZ 0.646018 0.971429
10 UGA 0.640777 0.956522
11 UGB 0.640777 0.956522
12 EPU 0.640351 0.930556
13 UPG 0.623762 0.942857
14 UFM 0.623762 0.942857
15 GUD 0.623762 0.942857
16 GDU 0.623762 0.942857
17 HWU 0.607143 0.90411
18 12V 0.607143 0.90411
19 UAD 0.605769 0.942857
20 U2F 0.605769 0.891892
21 UDX 0.605769 0.942857
22 UPF 0.605769 0.891892
23 G3N 0.603774 0.943662
24 4RA 0.603053 0.883117
25 UMA 0.598361 0.971429
26 USQ 0.59434 0.825
27 UFG 0.590476 0.891892
28 UDM 0.581818 0.916667
29 UDP 0.578947 0.914286
30 UTP 0.57732 0.914286
31 UNP 0.575758 0.888889
32 U22 0.570312 0.839506
33 U20 0.570312 0.860759
34 U21 0.570312 0.860759
35 UDH 0.552381 0.844156
36 IUG 0.542373 0.814815
37 UAG 0.540146 0.918919
38 UD0 0.536232 0.871795
39 660 0.53271 0.902778
40 URM 0.53271 0.902778
41 3UC 0.526786 0.891892
42 UPP 0.523364 0.915493
43 UPU 0.519231 0.914286
44 U5P 0.515789 0.9
45 UML 0.506757 0.884615
46 44P 0.5 0.876712
47 2KH 0.495146 0.888889
48 UDP UDP 0.485149 0.885714
49 PMP UD1 0.478571 0.846154
50 UDP GAL 0.464912 0.915493
51 2QR 0.460432 0.82716
52 Y6W 0.460177 0.866667
53 UP5 0.448819 0.857143
54 C5G 0.448276 0.917808
55 U U 0.431034 0.901408
56 4TC 0.430769 0.835443
57 0FX 0.42623 0.92
58 CXY 0.420168 0.917808
59 CSV 0.414634 0.855263
60 CSQ 0.414634 0.855263
61 U 0.410526 0.814286
62 URI 0.410526 0.814286
63 2GW 0.408 0.90411
64 U1S 0.40708 0.779221
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T2Y; Ligand: 753; 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: 5t2y.bio2) has 68 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5T2Y; Ligand: 753; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5t2y.bio1) has 61 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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