Receptor
PDB id Resolution Class Description Source Keywords
2RCU 1.78 Å EC: 2.3.1.21 CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN WITH R-3-(HEXADECANOYLAMINO)-4-(TRIMETHYLAZANIUMYL)BUTANOAT RATTUS NORVEGICUS TRANSFERASE ACYLTRANSFERASE MITOCHONDRIAL PROTEIN ACETYLAFATTY ACID METABOLISM INNER MEMBRANE LIPID METABOLISM MEMITOCHONDRION TRANSIT PEPTIDE TRANSPORT TRANSFERASE 04-M
Ref.: CARNITINE PALMITOYLTRANSFERASE 2: ANALYSIS OF MEMBR ASSOCIATION AND COMPLEX STRUCTURE WITH A SUBSTRATE FEBS LETT. V. 581 3247 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BOG A:1736;
 Invalid;
 none;
 submit data
292.369 C14 H28 O6 CCCCC...
BUJ A:0;
B:0;
 Valid;
Valid;
 none;
none;
 ic50 = 210 nM
398.623 C23 H46 N2 O3 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2RCU 1.78 Å EC: 2.3.1.21 CRYSTAL STRUCTURE OF RAT CARNITINE PALMITOYLTRANSFERASE 2 IN WITH R-3-(HEXADECANOYLAMINO)-4-(TRIMETHYLAZANIUMYL)BUTANOAT RATTUS NORVEGICUS TRANSFERASE ACYLTRANSFERASE MITOCHONDRIAL PROTEIN ACETYLAFATTY ACID METABOLISM INNER MEMBRANE LIPID METABOLISM MEMITOCHONDRION TRANSIT PEPTIDE TRANSPORT TRANSFERASE 04-M
Ref.: CARNITINE PALMITOYLTRANSFERASE 2: ANALYSIS OF MEMBR ASSOCIATION AND COMPLEX STRUCTURE WITH A SUBSTRATE FEBS LETT. V. 581 3247 2007
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DEB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2FW3 - BUI C22 H45 N3 O3 CCCCCCCCCC....
3 4EYW - L0R C23 H26 N2 O3 c1ccc(cc1)....
4 4EPH - BOG C14 H28 O6 CCCCCCCCO[....
5 2RCU ic50 = 210 nM BUJ C23 H46 N2 O3 CCCCCCCCCC....
6 4EP9 - 0RD C24 H21 Cl N2 O6 S Cc1cc(cc2c....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2DEB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2FW3 - BUI C22 H45 N3 O3 CCCCCCCCCC....
3 4EYW - L0R C23 H26 N2 O3 c1ccc(cc1)....
4 4EPH - BOG C14 H28 O6 CCCCCCCCO[....
5 2RCU ic50 = 210 nM BUJ C23 H46 N2 O3 CCCCCCCCCC....
6 4EP9 - 0RD C24 H21 Cl N2 O6 S Cc1cc(cc2c....
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1T7Q - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 1T7O - 152 C7 H16 N O3 C[N+](C)(C....
3 1NDI - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 2H3U - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
5 2H3W - HC5 C13 H26 N O4 CCCCCC(=O)....
6 1NDF - 152 C7 H16 N O3 C[N+](C)(C....
7 2H3P - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 2FY3 - CHT C5 H14 N O C[N+](C)(C....
9 2FY4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 7AMD Kd = 0.000000064 M RMW C39 H52 N8 O16 P3 S CC(C)(COP(....
11 2DEB - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
12 2FW3 - BUI C22 H45 N3 O3 CCCCCCCCCC....
13 4EYW - L0R C23 H26 N2 O3 c1ccc(cc1)....
14 4EPH - BOG C14 H28 O6 CCCCCCCCO[....
15 2RCU ic50 = 210 nM BUJ C23 H46 N2 O3 CCCCCCCCCC....
16 4EP9 - 0RD C24 H21 Cl N2 O6 S Cc1cc(cc2c....
17 1S5O - 152 C7 H16 N O3 C[N+](C)(C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BUJ; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 BUJ 1 1
2 BUI 0.559322 0.872727
Similar Ligands (3D)
Ligand no: 1; Ligand: BUJ; 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 : 2RCU; Ligand: BUJ; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 2rcu.bio2) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 1XL8 152 45.915
Pocket No.: 2; Query (leader) PDB : 2RCU; Ligand: BUJ; Similar sites found with APoc: 1
This union binding pocket(no: 2) in the query (biounit: 2rcu.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
1 1XL8 152 45.915
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