Receptor
PDB id Resolution Class Description Source Keywords
3I3A 2.12 Å EC: 2.3.1.129 STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LEPTOSPIRA INTERROGANS COMPLEX ACYLTRANSFERASE LIPID A BIOSYNTHESIS LIPID SYNTHESIS TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL-CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA. BIOCHEMISTRY V. 48 6191 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
S2N A:260;
B:260;
C:260;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
570.677 C24 H47 N2 O9 P S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3I3X 2.1 Å EC: 2.3.1.129 STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LPXA LEPTOSPIRA INTERROGANS LPXA L. INTERROGANS LPXA L. INTERROGANS LPXA PRODUCT COMPLEX ACYLTRANSFERASE LIPID A BIOSYNTHESIS LIPID SYNTHESIS TRANSFERASE
Ref.: STRUCTURAL BASIS FOR THE SUGAR NUCLEOTIDE AND ACYL-CHAIN SELECTIVITY OF LEPTOSPIRA INTERROGANS LPXA. BIOCHEMISTRY V. 48 6191 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3I3X - U22 C29 H50 N4 O18 P2 CCCCCCCCC[....
2 3I3A - S2N C24 H47 N2 O9 P S CCCCCCCCC[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3I3X - U22 C29 H50 N4 O18 P2 CCCCCCCCC[....
2 3I3A - S2N C24 H47 N2 O9 P S CCCCCCCCC[....
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: S2N; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 S2N 1 1
2 PSR 0.561798 0.921875
3 HDC 0.540741 0.688889
4 H2V 0.533333 0.892308
5 4PS 0.456522 0.890625
6 N7E 0.452632 0.923077
7 9EF 0.444444 0.892308
8 DCC 0.443662 0.688889
9 MFK 0.443662 0.688889
10 UCC 0.443662 0.688889
11 ST9 0.443662 0.688889
12 5F9 0.443662 0.688889
13 MYA 0.443662 0.688889
14 MRS 0.441379 0.688889
15 MRR 0.441379 0.688889
16 0ET 0.440559 0.67033
17 CO8 0.43662 0.688889
18 PNS 0.433333 0.890625
19 AFY 0.423077 0.805556
20 HXC 0.412587 0.688889
21 HGG 0.408451 0.648352
22 FK4 0.407767 0.816901
Similar Ligands (3D)
Ligand no: 1; Ligand: S2N; 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 : 3I3X; Ligand: U22; 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: 3i3x.bio3) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3I3X; Ligand: U22; 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: 3i3x.bio3) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3I3X; Ligand: U22; 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: 3i3x.bio3) has 39 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3I3X; Ligand: U22; 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: 3i3x.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3I3X; Ligand: U22; 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: 3i3x.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3I3X; Ligand: U22; 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: 3i3x.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3i3x.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3i3x.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3I3X; Ligand: U22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3i3x.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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