Receptor
PDB id Resolution Class Description Source Keywords
2QIA 1.74 Å EC: 2.3.1.129 STRUCTURAL BASIS FOR THE ACYL CHAIN SELECTIVITY AND MECHANIS N-ACETYLGLUCOSAMINE ACYLTRANSFERASE ESCHERICHIA COLI K12 LEFT-HANDED PARALLEL BETA HELIX TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE ACYL CHAIN SELECTIVITY AND MECHANISM OF UDP-N-ACETYLGLUCOSAMINE ACYLTRANSFERAS PROC.NATL.ACAD.SCI.USA V. 104 13543 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
U20 A:901;
Valid;
none;
submit data
833.709 C31 H53 N3 O19 P2 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6P9P 2 Å EC: 2.3.1.129 E.COLI LPXA IN COMPLEX WITH COMPOUND 1 ESCHERICHIA COLI ACYLTRANSFERASE TRANSFERASE TRANSFERASE-INHIBITOR COMPLEX
Ref.: TWO DISTINCT MECHANISMS OF INHIBITION OF LPXA ACYLTRANSFERASE ESSENTIAL FOR LIPOPOLYSACCHARIDE BIOSYNTHESIS. J.AM.CHEM.SOC. V. 142 4445 2020
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2QIV - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
2 6P9R ic50 = 3 uM O5M C21 H21 F N4 O2 Cc1ccnc(c1....
3 6P9S ic50 = 11 uM O5G C22 H24 N4 O3 Cc1ccnc(c1....
4 6P9P Kd = 0.1 uM O5J C24 H20 N2 O4 COc1ccc(cc....
5 4J09 - THR ASN LEU TYR MET LEU n/a n/a
6 6P9T ic50 = 0.6 uM O5D C22 H24 Cl N5 O3 Cc1cc(ncc1....
7 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
8 6P9Q Kd = 110 uM O5P C21 H22 N4 O2 Cc1ccnc(c1....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2QIV - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
2 6P9R ic50 = 3 uM O5M C21 H21 F N4 O2 Cc1ccnc(c1....
3 6P9S ic50 = 11 uM O5G C22 H24 N4 O3 Cc1ccnc(c1....
4 6P9P Kd = 0.1 uM O5J C24 H20 N2 O4 COc1ccc(cc....
5 4J09 - THR ASN LEU TYR MET LEU n/a n/a
6 6P9T ic50 = 0.6 uM O5D C22 H24 Cl N5 O3 Cc1cc(ncc1....
7 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
8 6P9Q Kd = 110 uM O5P C21 H22 N4 O2 Cc1ccnc(c1....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3I3X - U22 C29 H50 N4 O18 P2 CCCCCCCCC[....
2 3I3A - S2N C24 H47 N2 O9 P S CCCCCCCCC[....
3 2QIV - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
4 6P9R ic50 = 3 uM O5M C21 H21 F N4 O2 Cc1ccnc(c1....
5 6P9S ic50 = 11 uM O5G C22 H24 N4 O3 Cc1ccnc(c1....
6 6P9P Kd = 0.1 uM O5J C24 H20 N2 O4 COc1ccc(cc....
7 4J09 - THR ASN LEU TYR MET LEU n/a n/a
8 6P9T ic50 = 0.6 uM O5D C22 H24 Cl N5 O3 Cc1cc(ncc1....
9 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
10 6P9Q Kd = 110 uM O5P C21 H22 N4 O2 Cc1ccnc(c1....
11 4R37 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
12 1J2Z - SOG C14 H28 O5 S CCCCCCCCS[....
13 6UEE - Q5M C14 H12 O3 c1ccc2c(c1....
14 6UEG Kd = 19.5 uM Q5G C14 H16 N2 O5 S c1ccc2c(c1....
15 5DG3 - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
16 5DEP - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: U20; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 U20 1 1
2 U21 1 1
3 U22 0.734375 0.975
4 EPU 0.704918 0.85
5 EPZ 0.682927 0.884615
6 EEB 0.664 0.897436
7 UD1 0.655462 0.871795
8 UD2 0.655462 0.871795
9 UMA 0.62406 0.884615
10 HP7 0.592 0.858974
11 UD7 0.592 0.871795
12 UAG 0.589041 0.8875
13 MJZ 0.587302 0.8375
14 F5G 0.570312 0.871795
15 UD4 0.570312 0.860759
16 F5P 0.570312 0.860759
17 UFM 0.567797 0.858974
18 UPG 0.567797 0.858974
19 GDU 0.567797 0.858974
20 UDZ 0.564885 0.788235
21 UML 0.564103 0.902439
22 U2F 0.540984 0.817073
23 UPF 0.540984 0.817073
24 AWU 0.53719 0.858974
25 UFG 0.528455 0.817073
26 UDM 0.523438 0.884615
27 HWU 0.522727 0.82716
28 12V 0.522727 0.82716
29 UGA 0.52 0.846154
30 UGB 0.52 0.846154
31 UD0 0.512987 0.781609
32 USQ 0.507937 0.761364
33 UAD 0.504 0.858974
34 UDX 0.504 0.858974
35 UGF 0.503937 0.804878
36 4RA 0.5 0.790698
37 LP5 0.495935 0.775
38 UTP 0.487179 0.810127
39 UDP 0.486957 0.810127
40 U5F 0.483051 0.810127
41 G3N 0.48062 0.8375
42 URM 0.48 0.871795
43 660 0.48 0.871795
44 UDH 0.472 0.864198
45 IUG 0.471014 0.733333
46 UPU 0.467213 0.833333
47 3UC 0.465649 0.817073
48 UNP 0.46281 0.790123
49 UPP 0.460317 0.8125
50 UAG API 0.450292 0.878049
51 UMA FGA LYS DAL DAL 0.435754 0.869048
52 UDP GAL 0.435115 0.835443
53 U 0.434783 0.797468
54 U5P 0.434783 0.797468
55 C5G 0.431818 0.817073
56 2QR 0.426752 0.825581
57 2KH 0.422764 0.790123
58 LP5 LP4 0.42069 0.8
59 Y6W 0.419847 0.910256
60 44P 0.411765 0.825
61 PMP UD1 0.404908 0.813953
62 UDP UDP 0.401639 0.78481
Similar Ligands (3D)
Ligand no: 1; Ligand: U20; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6P9P; Ligand: O5J; 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: 6p9p.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6P9P; Ligand: O5J; 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: 6p9p.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6P9P; Ligand: O5J; 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: 6p9p.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
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