Receptor
PDB id Resolution Class Description Source Keywords
5TZJ 1.9 Å EC: 2.4.1.- CRYSTAL STRUCTURE OF S. AUREUS TARS 1-349 IN COMPLEX WITH UD STAPHYLOCOCCUS AUREUS GLYCOSYLTRANSFERASE GT-A WALL TEICHOIC ACID TRANSFERASE
Ref.: STRUCTURE AND MECHANISM OF STAPHYLOCOCCUS AUREUS TA WALL TEICHOIC ACID BETA-GLYCOSYLTRANSFERASE INVOLVE METHICILLIN RESISTANCE. PLOS PATHOG. V. 12 06067 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UD1 C:401;
A:401;
Valid;
Valid;
none;
none;
submit data
607.354 C17 H27 N3 O17 P2 CC(=O...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TZJ 1.9 Å EC: 2.4.1.- CRYSTAL STRUCTURE OF S. AUREUS TARS 1-349 IN COMPLEX WITH UD STAPHYLOCOCCUS AUREUS GLYCOSYLTRANSFERASE GT-A WALL TEICHOIC ACID TRANSFERASE
Ref.: STRUCTURE AND MECHANISM OF STAPHYLOCOCCUS AUREUS TA WALL TEICHOIC ACID BETA-GLYCOSYLTRANSFERASE INVOLVE METHICILLIN RESISTANCE. PLOS PATHOG. V. 12 06067 2016
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 25 families.
1 5TZJ - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 5TZE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 5TZK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 22 families.
1 5TZJ - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 5TZE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 5TZK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 5TZJ - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
2 5TZE - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
3 5TZK - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UD1; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 UD2 1 1
2 UD1 1 1
3 UDZ 0.8 0.893333
4 HP7 0.793814 0.985294
5 EPZ 0.75 0.985507
6 EEB 0.742857 0.971429
7 EPU 0.742857 0.971429
8 UD4 0.742574 0.957143
9 UPG 0.73913 0.985294
10 UFM 0.73913 0.985294
11 GUD 0.73913 0.985294
12 GDU 0.73913 0.985294
13 UD7 0.722772 0.971014
14 MJZ 0.715686 0.957143
15 U2F 0.697917 0.930556
16 UPF 0.697917 0.930556
17 UMA 0.690265 0.985507
18 UDM 0.683168 0.957143
19 UFG 0.663265 0.930556
20 HWU 0.660377 0.943662
21 12V 0.660377 0.943662
22 U22 0.655462 0.85
23 U21 0.655462 0.871795
24 U20 0.655462 0.871795
25 UGA 0.65 0.970588
26 UGB 0.65 0.970588
27 USQ 0.633663 0.835443
28 UAD 0.63 0.956522
29 UDX 0.63 0.956522
30 UDP 0.622222 0.927536
31 UTP 0.619565 0.927536
32 UAG 0.617188 0.931507
33 URM 0.6 0.942857
34 660 0.6 0.942857
35 G3N 0.596154 0.929577
36 UPU 0.587629 0.955882
37 4RA 0.584615 0.87013
38 UNP 0.583333 0.901408
39 3UC 0.575472 0.930556
40 UML 0.564286 0.871795
41 IUG 0.561404 0.825
42 U5P 0.555556 0.913043
43 UDP GAL 0.552381 0.956522
44 UD0 0.552239 0.858974
45 UDH 0.543689 0.855263
46 UPP 0.543689 0.928571
47 2KH 0.530612 0.901408
48 44P 0.521277 0.888889
49 C5G 0.518519 0.930556
50 UDP UDP 0.505155 0.898551
51 Y6W 0.504673 0.90411
52 2QR 0.485075 0.860759
53 2GW 0.482759 0.943662
54 U 0.477273 0.852941
55 URI 0.477273 0.852941
56 UP5 0.47541 0.844156
57 1GW 0.467213 0.905405
58 CJB 0.461538 0.838235
59 PMP UD1 0.460432 0.833333
60 4TC 0.456 0.822785
61 UAG API 0.453947 0.881579
62 CSV 0.452991 0.866667
63 CSQ 0.452991 0.866667
64 UA3 0.447917 0.898551
65 U3P 0.447917 0.898551
66 U U 0.446429 0.914286
67 GN1 0.444444 0.753623
68 NG1 0.444444 0.753623
69 PUP 0.429825 0.875
70 CXY 0.422414 0.90411
71 A U 0.418605 0.820513
72 U2P 0.418367 0.913043
73 UMA FGA LYS DAL DAL 0.417178 0.858974
74 U1S 0.409091 0.789474
75 FN5 0.40458 0.883117
76 DAU 0.403361 0.905405
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TZJ; Ligand: UD1; Similar sites found: 28
This union binding pocket(no: 1) in the query (biounit: 5tzj.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4M4K GDU 0.0002314 0.42 1.74216
2 4M4K XYP XYP 0.0002314 0.42 1.74216
3 3CU0 GAL GAL SO4 0.0002448 0.44937 2.13523
4 3CU0 UDP 0.00001623 0.44502 2.13523
5 1QKQ MAN 0.01415 0.42252 2.8169
6 2AGD NAG MAN BMA 0.0006147 0.42952 3.48432
7 2AGD UDH 0.0006772 0.42318 3.48432
8 1GA8 UPF 0.001688 0.42152 3.53698
9 4I90 CHT 0.02894 0.40848 3.63036
10 2H3H BGC 0.03168 0.40046 3.83387
11 1OJJ GLC GAL 0.01737 0.41779 4.07609
12 2APC UDM 0.00009401 0.42824 4.38596
13 2Y6P CTP 0.01334 0.41184 4.70085
14 4X5S AZM 0.01523 0.42664 4.74138
15 3X01 AMP 0.02517 0.41523 4.83461
16 1YRO GDU 0.000125 0.42277 5.69106
17 5GZZ GSH 0.02408 0.41584 6.88073
18 5KAX RHQ 0.04201 0.40159 10.241
19 1V84 UDP 0.00001331 0.40752 10.2767
20 2XWL CTP 0.01411 0.40385 10.7623
21 2D7I UDP 0.00002035 0.42171 11.6848
22 5MM0 GDD 0.0002628 0.45764 13.3152
23 5FV9 Y6W 0.000003119 0.54159 13.587
24 5FV9 UDP 0.00000559 0.52592 13.587
25 2FFU UDP 0.00001965 0.43744 13.587
26 5AJP UDP 0.00003076 0.42466 13.587
27 3WLV AZA 0.04173 0.40175 16.0256
28 1P0Z FLC 0.03956 0.40496 20.6107
Pocket No.: 2; Query (leader) PDB : 5TZJ; Ligand: UD1; 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: 5tzj.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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