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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;
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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 26 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 23 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: 79
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 EPU 0.742857 0.971429
7 EEB 0.742857 0.971429
8 F5P 0.742574 0.957143
9 UD4 0.742574 0.957143
10 F5G 0.742574 0.971014
11 UFM 0.73913 0.985294
12 GUD 0.73913 0.985294
13 UPG 0.73913 0.985294
14 GDU 0.73913 0.985294
15 UD7 0.722772 0.971014
16 MJZ 0.715686 0.957143
17 U2F 0.697917 0.930556
18 UPF 0.697917 0.930556
19 UMA 0.690265 0.985507
20 UDM 0.683168 0.957143
21 UFG 0.663265 0.930556
22 12V 0.660377 0.943662
23 HWU 0.660377 0.943662
24 U22 0.655462 0.85
25 U20 0.655462 0.871795
26 U21 0.655462 0.871795
27 UGB 0.65 0.970588
28 UGA 0.65 0.970588
29 USQ 0.633663 0.835443
30 UDX 0.63 0.956522
31 UAD 0.63 0.956522
32 UDP 0.622222 0.927536
33 UTP 0.619565 0.927536
34 UAG 0.617188 0.931507
35 660 0.6 0.942857
36 URM 0.6 0.942857
37 G3N 0.596154 0.929577
38 UPU 0.587629 0.955882
39 4RA 0.584615 0.87013
40 UNP 0.583333 0.901408
41 3UC 0.575472 0.930556
42 UML 0.564286 0.871795
43 IUG 0.561404 0.825
44 U5P 0.555556 0.913043
45 U 0.555556 0.913043
46 UD0 0.552239 0.858974
47 UPP 0.543689 0.928571
48 UDH 0.543689 0.855263
49 2KH 0.530612 0.901408
50 44P 0.521277 0.888889
51 C5G 0.518519 0.930556
52 UDP UDP 0.505155 0.898551
53 Y6W 0.504673 0.90411
54 2QR 0.485075 0.860759
55 2GW 0.482759 0.943662
56 URI 0.477273 0.852941
57 UP5 0.47541 0.844156
58 PMP UD1 0.467626 0.848101
59 1GW 0.467213 0.905405
60 CJB 0.461538 0.838235
61 UAG API 0.457516 0.87013
62 4TC 0.456 0.822785
63 CSV 0.452991 0.866667
64 CSQ 0.452991 0.866667
65 U3P 0.447917 0.898551
66 UA3 0.447917 0.898551
67 U U 0.446429 0.914286
68 NG1 0.444444 0.753623
69 GN1 0.444444 0.753623
70 C30 0.433628 0.696203
71 PUP 0.429825 0.875
72 CXY 0.422414 0.90411
73 A U 0.418605 0.820513
74 U2P 0.418367 0.913043
75 UMA FGA LYS DAL DAL 0.414634 0.8375
76 U1S 0.409091 0.789474
77 FN5 0.40458 0.883117
78 DAU 0.403361 0.905405
79 G U 0.401515 0.780488
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TZJ; Ligand: UD1; Similar sites found with APoc: 83
This union binding pocket(no: 1) in the query (biounit: 5tzj.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 6BR7 BEF None
2 5INJ TRP 1.63043
3 1S8G DAO 1.65289
4 2Y5S 78H 1.70068
5 4M4K XYP XYP 1.74216
6 4M4K GDU 1.74216
7 1ZDQ MSM 1.78571
8 2V7B BEZ 1.90217
9 4RDL FUC GAL NDG FUC 1.94805
10 1LVW TYD 2.0339
11 3CU0 GAL GAL SO4 2.13523
12 3CU0 UDP 2.13523
13 5OC1 ANN 2.17391
14 3K8D CTP 2.27273
15 3MCT 3MC 2.3569
16 4G7A AZM 2.44565
17 1F76 ORO 2.67857
18 1M1B SPV 2.71186
19 3ZF8 GDP 2.95082
20 1LL2 UPG 3.003
21 5OVK NDP 3.125
22 1VAY AZA 3.13589
23 3GD8 GOL 3.13901
24 4POS NAG SIA GAL 3.23741
25 3BWN PMP 3.32481
26 1PBQ DK1 3.42466
27 2AGD NAG MAN BMA 3.48432
28 2AGD UDH 3.48432
29 1GA8 DEL 3.53698
30 1GA8 UPF 3.53698
31 6BSW UDP 3.5503
32 2J0B UDP 3.57143
33 4I90 CHT 3.63036
34 5EHS 5OY 3.73134
35 5EHS 2JJ 3.73134
36 4XWT U5P 3.80435
37 2H3H BGC 3.83387
38 4IRP UDP 3.98406
39 5VCM UDP 4.07609
40 3OBT SLB 4.07609
41 1OJK GLC BGC 4.07609
42 1OJJ GLC GAL 4.07609
43 2EFX NFA 4.13223
44 2APC UDM 4.38596
45 1RZM E4P 4.43787
46 2Y6P CTP 4.70085
47 4X5S AZM 4.74138
48 1H5R THM 4.77816
49 1H5S TMP 4.77816
50 3X01 AMP 4.83461
51 2XOC ADP 4.98084
52 1YRO GDU 5.69106
53 4TWL ASC 6.09756
54 5YRI GLC GLC 6.33803
55 2HK9 SKM 6.52174
56 3U2U UDP 6.84411
57 5GZZ GSH 6.88073
58 4COQ SAN 6.88259
59 5Z2L NDP 7.7551
60 1H7F C5P 9.38776
61 2P6W FLC 9.38967
62 2BO4 FLC 9.78261
63 5KAX RHQ 10.241
64 1V84 UDP 10.2767
65 2XWL CTP 10.7623
66 2QGI UDP 10.8871
67 2OVW CBI 11.413
68 2D7I NGA 11.6848
69 2D7I UDP 11.6848
70 6FXR UDP 11.9565
71 4OVZ P85 12.3418
72 5MM0 GDD 13.3152
73 5NDF UDP 13.587
74 5NDF LU2 13.587
75 2FFU UDP 13.587
76 6H0B UDP 13.587
77 5AJP UDP 13.587
78 3CKJ CIT 13.9818
79 2WW2 SWA 14.9457
80 3WLV AZA 16.0256
81 1P0Z FLC 20.6107
82 1QGQ UDP 23.5294
83 6H21 UD1 48.6957
Pocket No.: 2; Query (leader) PDB : 5TZJ; Ligand: UD1; Similar sites found with APoc: 15
This union binding pocket(no: 2) in the query (biounit: 5tzj.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4RP9 ASC 1.63043
2 5O2N FLC 1.90217
3 1DMY AZM 2.01613
4 1DNP MHF 2.17391
5 1VPE 3PG 2.17391
6 3MAG 3MA 2.28013
7 1WRA PC 2.5974
8 2X5D PLP 2.71739
9 1MLD CIT 3.50318
10 1Y2F WAI 3.59712
11 2PAR TMP 3.9801
12 1P6O HPY 4.34783
13 3IR1 MET 5.30612
14 5AHO TLA 5.95238
15 1T3D CYS 7.61246
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