Receptor
PDB id Resolution Class Description Source Keywords
2Z81 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE TLR1-TLR2 HETERODIMER INDUCED BY BI TRI-ACYLATED LIPOPEPTIDE MUS MUSCULUS, EPTATRETUS BURGERI TLR2 PAM3CSK4 LIPOPEPTIDE INNATE IMMUNITY CYTOPLASMIC VEGLYCOPROTEIN IMMUNE RESPONSE INFLAMMATORY RESPONSE LEUCIREPEAT MEMBRANE RECEPTOR TRANSMEMBRANE IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURE OF THE TLR1-TLR2 HETERODIMER INDU BINDING OF A TRI-ACYLATED LIPOPEPTIDE CELL(CAMBRIDGE,MASS.) V. 130 1071 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:821;
 Part of Protein;
 none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA B:1;
 Part of Protein;
 none;
 submit data
570.545 n/a O=C(N...
NAG NAG MAN C:1;
 Part of Protein;
 none;
 submit data
n/a n/a
PCJ A:1;
 Valid;
 none;
 submit data
896.48 C54 H105 N O6 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2Z81 1.8 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF THE TLR1-TLR2 HETERODIMER INDUCED BY BI TRI-ACYLATED LIPOPEPTIDE MUS MUSCULUS, EPTATRETUS BURGERI TLR2 PAM3CSK4 LIPOPEPTIDE INNATE IMMUNITY CYTOPLASMIC VEGLYCOPROTEIN IMMUNE RESPONSE INFLAMMATORY RESPONSE LEUCIREPEAT MEMBRANE RECEPTOR TRANSMEMBRANE IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURE OF THE TLR1-TLR2 HETERODIMER INDU BINDING OF A TRI-ACYLATED LIPOPEPTIDE CELL(CAMBRIDGE,MASS.) V. 130 1071 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 289 families.
1 2Z81 - PCJ C54 H105 N O6 S CCCCCCCCCC....
2 3A7C - PDK C47 H87 N4 O17 P CCCCCCCCCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 2Z81 - PCJ C54 H105 N O6 S CCCCCCCCCC....
2 3A7C - PDK C47 H87 N4 O17 P CCCCCCCCCC....
3 6NIG - NAG C8 H15 N O6 CC(=O)N[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 181 families.
1 2Z81 - PCJ C54 H105 N O6 S CCCCCCCCCC....
2 3A7C - PDK C47 H87 N4 O17 P CCCCCCCCCC....
3 6NIG - NAG C8 H15 N O6 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: PCJ; Similar ligands found: 27
No: Ligand ECFP6 Tc MDL keys Tc
1 PCJ 1 1
2 SER LYS LYS LYS LYS PCJ 0.54902 0.836364
3 L2C 0.542857 0.638298
4 DGA 0.542857 0.638298
5 1EM 0.542857 0.638298
6 DDR 0.542857 0.638298
7 FAW 0.542857 0.638298
8 2JT 0.455882 0.604167
9 G2A 0.455882 0.604167
10 PGT 0.44186 0.607143
11 LHG 0.44186 0.607143
12 8ND 0.4375 0.734694
13 BQ9 0.436782 0.625
14 EKG 0.430556 0.659574
15 1QW 0.430556 0.659574
16 GYM 0.430556 0.659574
17 PG8 0.425287 0.607143
18 PEV 0.413793 0.672414
19 PEH 0.413793 0.672414
20 PTY 0.413793 0.672414
21 8PE 0.413793 0.672414
22 PEF 0.413793 0.672414
23 3PE 0.413793 0.672414
24 9PE 0.409091 0.672414
25 PEE 0.409091 0.661017
26 P5S 0.4 0.684211
27 AGA 0.4 0.607143
Similar Ligands (3D)
Ligand no: 1; Ligand: PCJ; 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 : 2Z81; Ligand: PCJ; 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: 2z81.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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