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
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
Members (3)
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 4J09 - THR ASN LEU TYR MET LEU n/a n/a
3 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
70% Homology Family (3)
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 4J09 - THR ASN LEU TYR MET LEU n/a n/a
3 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
50% Homology Family (9)
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 4J09 - THR ASN LEU TYR MET LEU n/a n/a
5 2QIA - U20 C31 H53 N3 O19 P2 CCCCCCCCCC....
6 4R37 - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
7 1J2Z - SOG C14 H28 O5 S CCCCCCCCS[....
8 5DG3 - U21 C27 H45 N3 O19 P2 CCCCCCC[C@....
9 5DEP - UD1 C17 H27 N3 O17 P2 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: U20; Similar ligands found: 60
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 UD7 0.592 0.871795
11 HP7 0.592 0.858974
12 UAG 0.589041 0.8875
13 MJZ 0.587302 0.8375
14 UD4 0.570312 0.860759
15 F5G 0.570312 0.871795
16 F5P 0.570312 0.860759
17 GDU 0.567797 0.858974
18 UFM 0.567797 0.858974
19 GUD 0.567797 0.858974
20 UPG 0.567797 0.858974
21 UDZ 0.564885 0.788235
22 UML 0.564103 0.902439
23 U2F 0.540984 0.817073
24 UPF 0.540984 0.817073
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 UDX 0.504 0.858974
34 UAD 0.504 0.858974
35 4RA 0.5 0.790698
36 LP5 0.495935 0.775
37 UTP 0.487179 0.810127
38 UDP 0.486957 0.810127
39 G3N 0.48062 0.8375
40 URM 0.48 0.871795
41 660 0.48 0.871795
42 UDH 0.472 0.864198
43 IUG 0.471014 0.733333
44 UPU 0.467213 0.833333
45 3UC 0.465649 0.817073
46 UNP 0.46281 0.790123
47 UPP 0.460317 0.8125
48 UAG API 0.450292 0.878049
49 UMA FGA LYS DAL DAL 0.435754 0.869048
50 U 0.434783 0.797468
51 U5P 0.434783 0.797468
52 C5G 0.431818 0.817073
53 2QR 0.426752 0.825581
54 2KH 0.422764 0.790123
55 LP5 LP4 0.42069 0.8
56 LP4 LP5 0.42069 0.8
57 Y6W 0.419847 0.910256
58 44P 0.411765 0.825
59 PMP UD1 0.404908 0.813953
60 UDP UDP 0.401639 0.78481
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QIA; Ligand: U20; 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: 2qia.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2QIA; Ligand: U20; 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: 2qia.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QIA; Ligand: U20; 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: 2qia.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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