Receptor
PDB id Resolution Class Description Source Keywords
2IU8 2.2 Å EC: 2.3.1.- CHLAMYDIA TRACHOMATIS LPXD WITH 25MM UDPGLCNAC (COMPLEX I) CHLAMYDIA TRACHOMATIS TRANSFERASE UDP-3- O-ACYL-GLUCOSAMINE N-ACYLTRANSFERASE ACYLTRANSFERASE LIPID A BIOSYNTHESIS LEFT-HANDED BETA HELIX COMPLEX WITH UDPGLCNAC ENZYME HOMOTRIMER LIPID SYNTHESIS
Ref.: STRUCTURE AND REACTIVITY OF LPXD, THE N-ACYLTRANSFERASE OF LIPID A BIOSYNTHESIS PROC.NATL.ACAD.SCI.USA V. 104 4321 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BME A:1351;
 Invalid;
 none;
 submit data
78.133 C2 H6 O S C(CS)...
EDO A:1350;
 Invalid;
 none;
 submit data
62.068 C2 H6 O2 C(CO)...
PLM A:1349;
B:1349;
C:1351;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
256.424 C16 H32 O2 CCCCC...
SO4 A:1347;
A:1348;
B:1346;
B:1347;
C:1349;
C:1350;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
 submit data
96.063 O4 S [O-]S...
UD1 B:1348;
 Valid;
 none;
 submit data
607.354 C17 H27 N3 O17 P2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IU8 2.2 Å EC: 2.3.1.- CHLAMYDIA TRACHOMATIS LPXD WITH 25MM UDPGLCNAC (COMPLEX I) CHLAMYDIA TRACHOMATIS TRANSFERASE UDP-3- O-ACYL-GLUCOSAMINE N-ACYLTRANSFERASE ACYLTRANSFERASE LIPID A BIOSYNTHESIS LEFT-HANDED BETA HELIX COMPLEX WITH UDPGLCNAC ENZYME HOMOTRIMER LIPID SYNTHESIS
Ref.: STRUCTURE AND REACTIVITY OF LPXD, THE N-ACYLTRANSFERASE OF LIPID A BIOSYNTHESIS PROC.NATL.ACAD.SCI.USA V. 104 4321 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 34 families.
1 2IU8 - PLM C16 H32 O2 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 31 families.
1 2IU8 - PLM C16 H32 O2 CCCCCCCCCC....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 2IU8 - PLM C16 H32 O2 CCCCCCCCCC....
2 6P85 - O4V C17 H18 N4 O3 S CCOc1ccccc....
3 6P87 - O4P C23 H22 N2 O3 S CN([C@@H](....
4 6P89 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
5 6P8A - O4D C21 H28 N6 O2 Cc1cc(nc2c....
6 6P88 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
7 6P84 - O3V C22 H19 N3 O2 S CC1(Cc2c(c....
8 6P83 Kd = 0.08 uM O3Y C24 H20 Cl N3 O2 CC1(Cc2c(c....
9 6P86 - O4S C28 H34 N4 O3 CCc1ccc(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLM; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 KNA 1 1
3 X90 1 1
4 11A 1 1
5 F23 1 1
6 DKA 1 1
7 DCR 1 1
8 PLM 1 1
9 TDA 1 1
10 EW8 1 1
11 STE 1 1
12 DAO 1 1
13 F15 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 NER 0.71875 0.954545
20 OLA 0.71875 0.954545
21 ELA 0.71875 0.954545
22 PAM 0.666667 0.954545
23 VCA 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EOD 0.538462 0.7
35 EIC 0.538462 0.913043
36 BNV 0.5 0.954545
37 BMJ 0.5 0.954545
38 D0G 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 HXD 0.459459 0.807692
42 56S 0.459459 0.653846
43 FTT 0.459459 0.807692
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 OOA 0.441176 0.76
48 9J6 0.441176 0.666667
49 CUY 0.435897 0.68
50 CNS 0.435897 0.68
51 6UL 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 GYM 0.418605 0.606061
55 1QW 0.418605 0.606061
56 1DO 0.413793 0.75
57 F09 0.413793 0.75
58 DE1 0.413793 0.75
59 O8N 0.413793 0.75
60 OC9 0.413793 0.75
61 PL3 0.413793 0.75
62 T25 0.403846 0.677419
Ligand no: 2; Ligand: UD1; Similar ligands found: 82
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 UD4 0.742574 0.957143
9 F5P 0.742574 0.957143
10 F5G 0.742574 0.971014
11 GUD 0.73913 0.985294
12 UPG 0.73913 0.985294
13 GDU 0.73913 0.985294
14 UFM 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 HWU 0.660377 0.943662
23 12V 0.660377 0.943662
24 U21 0.655462 0.871795
25 U20 0.655462 0.871795
26 U22 0.655462 0.85
27 UGB 0.65 0.970588
28 UGA 0.65 0.970588
29 USQ 0.633663 0.835443
30 UAD 0.63 0.956522
31 UDX 0.63 0.956522
32 UDP 0.622222 0.927536
33 UTP 0.619565 0.927536
34 UAG 0.617188 0.931507
35 U5F 0.612903 0.927536
36 URM 0.6 0.942857
37 660 0.6 0.942857
38 G3N 0.596154 0.929577
39 UPU 0.587629 0.955882
40 4RA 0.584615 0.87013
41 UNP 0.583333 0.901408
42 3UC 0.575472 0.930556
43 UML 0.564286 0.871795
44 IUG 0.561404 0.825
45 U 0.555556 0.913043
46 U5P 0.555556 0.913043
47 UD0 0.552239 0.858974
48 UDH 0.543689 0.855263
49 UPP 0.543689 0.928571
50 2KH 0.530612 0.901408
51 44P 0.521277 0.888889
52 C5G 0.518519 0.930556
53 UDP UDP 0.505155 0.898551
54 Y6W 0.504673 0.90411
55 2QR 0.485075 0.860759
56 2GW 0.482759 0.943662
57 URI 0.477273 0.852941
58 UP5 0.47541 0.844156
59 PMP UD1 0.467626 0.848101
60 1GW 0.467213 0.905405
61 CJB 0.461538 0.838235
62 UAG API 0.457516 0.87013
63 4TC 0.456 0.822785
64 CSQ 0.452991 0.866667
65 CSV 0.452991 0.866667
66 U3P 0.447917 0.898551
67 UA3 0.447917 0.898551
68 U U 0.446429 0.914286
69 NG1 0.444444 0.753623
70 GN1 0.444444 0.753623
71 C30 0.433628 0.696203
72 PUP 0.429825 0.875
73 LSU 0.428571 0.732558
74 CXY 0.422414 0.90411
75 A U 0.418605 0.820513
76 U2P 0.418367 0.913043
77 UMA FGA LYS DAL DAL 0.414634 0.8375
78 U1S 0.409091 0.789474
79 FN5 0.40458 0.883117
80 DAU 0.403361 0.905405
81 YSU 0.403361 0.741176
82 G U 0.401515 0.780488
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IU8; Ligand: PLM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2iu8.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2IU8; Ligand: UD1; 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: 2iu8.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2IU8; Ligand: PLM; 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: 2iu8.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2IU8; Ligand: PLM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2iu8.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
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