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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: 66
No: Ligand ECFP6 Tc MDL keys Tc
1 F5P 1 1
2 UD4 1 1
3 F5G 0.782178 0.985507
4 MJZ 0.754902 0.971429
5 HP7 0.745098 0.971014
6 UD1 0.742574 0.957143
7 UD2 0.742574 0.957143
8 UD7 0.711538 0.985507
9 UDZ 0.688073 0.881579
10 EEB 0.654867 0.957747
11 EPZ 0.646018 0.971429
12 UGA 0.640777 0.956522
13 UGB 0.640777 0.956522
14 EPU 0.640351 0.930556
15 UPG 0.623762 0.942857
16 GDU 0.623762 0.942857
17 UFM 0.623762 0.942857
18 GUD 0.623762 0.942857
19 HWU 0.607143 0.90411
20 12V 0.607143 0.90411
21 UPF 0.605769 0.891892
22 U2F 0.605769 0.891892
23 UAD 0.605769 0.942857
24 UDX 0.605769 0.942857
25 G3N 0.603774 0.943662
26 4RA 0.603053 0.883117
27 UMA 0.598361 0.971429
28 USQ 0.59434 0.825
29 UFG 0.590476 0.891892
30 UDM 0.581818 0.916667
31 UDP 0.578947 0.914286
32 UTP 0.57732 0.914286
33 UNP 0.575758 0.888889
34 U21 0.570312 0.860759
35 U22 0.570312 0.839506
36 U20 0.570312 0.860759
37 UDH 0.552381 0.844156
38 IUG 0.542373 0.814815
39 UAG 0.540146 0.918919
40 UD0 0.536232 0.871795
41 660 0.53271 0.902778
42 URM 0.53271 0.902778
43 3UC 0.526786 0.891892
44 UPP 0.523364 0.915493
45 UPU 0.519231 0.914286
46 U 0.515789 0.9
47 U5P 0.515789 0.9
48 UML 0.506757 0.884615
49 44P 0.5 0.876712
50 2KH 0.495146 0.888889
51 UDP UDP 0.485149 0.885714
52 PMP UD1 0.475177 0.860759
53 2QR 0.460432 0.82716
54 Y6W 0.460177 0.866667
55 UP5 0.448819 0.857143
56 C5G 0.448276 0.917808
57 U U 0.431034 0.901408
58 4TC 0.430769 0.835443
59 0FX 0.42623 0.92
60 CXY 0.420168 0.917808
61 CSQ 0.414634 0.855263
62 CSV 0.414634 0.855263
63 URI 0.410526 0.814286
64 2GW 0.408 0.90411
65 U1S 0.40708 0.779221
66 UAG API 0.401235 0.883117
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5T2Y; Ligand: 753; Similar sites found with APoc: 36
This union binding pocket(no: 1) in the query (biounit: 5t2y.bio2) has 68 residues
No: Leader PDB Ligand Sequence Similarity
1 5UFF 8B7 1.51515
2 4I3V NAD 3.0303
3 4MOB ADP 3.53535
4 2WLG SOP 4.0404
5 5KJW 53C 4.0404
6 4LED XXR 4.54545
7 4M1U A2G MBG 5.71429
8 5UF1 FUC GAL NAG 6.07287
9 5E3Q SCA 9.09091
10 3FSY SCA 9.09091
11 1HV9 COA 9.09091
12 5LWY OLB 9.2437
13 1JT2 FER 10.101
14 1LSH PLD 11.1111
15 3TWD GOB 11.6162
16 1KJ1 MAN 11.9266
17 1KRR ACO 14.6465
18 1OFL NGK GCD 14.6465
19 2QIA U20 15.6566
20 1J2Z SOG 15.6566
21 3VBK COA 16.1616
22 3VBK 0FX 16.1616
23 6GE9 ACO 17.1717
24 5DEP UD1 18.1818
25 4HZD COA 18.6869
26 1SSQ CYS 19.697
27 3MQG ACO 21.3542
28 3MQG UDP UDP 21.3542
29 1KGQ NPI 23.2323
30 1KGQ SCO 23.2323
31 3I3X U22 27.7778
32 4MZU COA 30.8081
33 3FS8 TDR 35.3535
34 3FS8 ACO 35.3535
35 4EA7 JB2 46.9697
36 4EA7 COA 46.9697
Pocket No.: 2; Query (leader) PDB : 5T2Y; Ligand: 753; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 5t2y.bio2) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5T2Y; Ligand: 753; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5t2y.bio2) has 68 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5T2Y; Ligand: 753; Similar sites found with APoc: 106
This union binding pocket(no: 4) in the query (biounit: 5t2y.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 2HK9 ATR None
2 1L0I PSR None
3 2HMT NAI None
4 2OFD NGA 1.40845
5 1HYH NAD 1.51515
6 4Y9D NAI 2.52525
7 4OM8 NAD 2.52525
8 5A04 BGC 2.52525
9 2PV7 NAD 2.52525
10 5KVS NAP 3.0303
11 1NPD NAD 3.0303
12 4XB2 NDP 3.0303
13 1MUU NAD 3.0303
14 1VI2 NAD 3.0303
15 4XB2 HSE 3.0303
16 1KYQ NAD 3.0303
17 2JK0 ASP 3.0303
18 4ZGS NAD 3.0303
19 3WBF NAP 3.0303
20 3H8V ATP 3.42466
21 2VT3 ATP 3.53535
22 5NM7 GLY 3.53535
23 1OMO NAD 3.53535
24 3S5W NAP 3.53535
25 5A1S FLC 3.53535
26 1GV0 NAD 3.53535
27 6AA8 NAD 3.53535
28 1X14 NAD 3.53535
29 6GNO XDI 3.7037
30 1P77 ATR 4.0404
31 1FK8 NAD 4.0404
32 1W8D NAP 4.0404
33 1W73 NAP 4.0404
34 4JK3 NAD 4.0404
35 3B1F NAD 4.0404
36 5NMX NAP 4.0404
37 1W6U NAP 4.0404
38 3K5I AIR 4.4665
39 2IZ1 ATR 4.54545
40 2CDU ADP 4.54545
41 5Y8L NAD 4.54545
42 4E13 NAD 5.05051
43 1PJS NAD 5.05051
44 1V6A TRE 5.05051
45 3WV8 ATP 5.05051
46 1PL6 NAD 5.05051
47 4UP3 NDP 5.05051
48 4CQM NAP 5.05051
49 1NVT NAP 5.22648
50 1BW9 NAD 5.55556
51 1EBF NAD 5.55556
52 1M2Z BOG 5.55556
53 3ITJ CIT 5.55556
54 2HJR APR 5.55556
55 1I36 NAP 5.55556
56 4B4U NAP 6.06061
57 1MV8 NAD 6.06061
58 4XFR CIT 6.06061
59 5BSH PRO 6.06061
60 3ULK NDP 6.06061
61 1U18 HSM 6.48649
62 5LX9 OLB 6.56566
63 3OJO NAD 6.56566
64 3ICT ADP 7.07071
65 3ICS ADP 7.07071
66 2NVK NAP 7.07071
67 1MO9 FAD 7.07071
68 1MO9 KPC 7.07071
69 5C9P FUC 7.34908
70 5A96 GTP 7.57576
71 4D79 ATP 7.57576
72 5JE8 NAD 7.57576
73 1V59 NAD 7.57576
74 2VOH CIT 7.64331
75 4II2 ATP 7.97546
76 5GZ6 NDP 8.08081
77 4NBT NAD 8.08081
78 1U7T NAD 8.58586
79 1E3W NAD 8.58586
80 1E6W NAD 8.58586
81 3PNA CMP 9.09091
82 6C4N NAP 9.09091
83 4NBW NAD 9.09091
84 5GSN NAP 9.59596
85 1JAY NAP 10.3774
86 1LTH NAD 10.6061
87 3L9W AMP 11.1111
88 5AYV NAP 11.1111
89 4JCA CIT 11.3772
90 4R37 UD1 12.1212
91 5U8U FAD 12.1212
92 5ZZ6 ADP 12.6263
93 5ZZ6 NAD 12.6263
94 1WDK NAD 13.1313
95 4YAC NAI 13.6364
96 5OVK NDP 13.6364
97 6F5W KG1 14.1414
98 1CF2 NAP 14.1414
99 2Q0L NAP 16.1616
100 4RDH AMP 16.6667
101 4RDI ATP 16.6667
102 4YCA NDP 17.1717
103 5CAE COA 19.1919
104 3MQG UDP 21.3542
105 3MQG U5P 21.3542
106 2YVJ NAI 22.0183
Pocket No.: 5; Query (leader) PDB : 5T2Y; Ligand: 753; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 5t2y.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 5T2Y; Ligand: 753; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 5t2y.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
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