Receptor
PDB id Resolution Class Description Source Keywords
3UJ9 1.24 Å EC: 2.1.1.103 PHOSPHOETHANOLAMINE METHYLTRANSFERASE FROM PLASMODIUM FALCIP COMPLEX WITH PHOSPHOCHOLINE PLASMODIUM FALCIPARUM PLASMODIUM PARASITE METHYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURE AND REACTION MECHANISM OF PHOSPHOETHANOLA METHYLTRANSFERASE FROM THE MALARIA PARASITE PLASMOD FALCIPARUM: AN ANTIPARASITIC DRUG TARGET. J.BIOL.CHEM. V. 287 1426 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PC A:301;
Valid;
none;
Kd = 23.4 uM
184.151 C5 H15 N O4 P C[N+]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4R6W 1.59 Å EC: 2.1.1.103 PLASMODIUM FALCIPARUM PHOSPHOETHANOLAMINE METHYLTRANSFERASE MUTANT IN COMPLEX WITH S-ADENOSYLHOMOCYSTEINE AND PHOSPHOCH PLASMODIUM FALCIPARUM METHYLTRANSFERASE TRANSFERASE
Ref.: AN ALTERNATIVE MECHANISM FOR THE METHYLATION OF PHOSPHOETHANOLAMINE CATALYZED BY PLASMODIUM FALCIPA PHOSPHOETHANOLAMINE METHYLTRANSFERASE. J.BIOL.CHEM. V. 289 33815 2014
Members (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4R6W Kd = 5.4 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 4FGZ ic50 = 1350 uM CQA C20 H22 Cl N3 O CCN(CC)Cc1....
3 3UJ8 - SFG C15 H23 N7 O5 c1nc(c2c(n....
4 3UJA - OPE C2 H8 N O4 P C(COP(=O)(....
5 3UJ6 - SAM C15 H22 N6 O5 S C[S@@+](CC....
6 3UJ7 - SAM C15 H22 N6 O5 S C[S@@+](CC....
7 3UJD Kd = 20.2 uM PC C5 H15 N O4 P C[N+](C)(C....
8 3UJC Kd = 26 uM PC C5 H15 N O4 P C[N+](C)(C....
9 3UJ9 Kd = 23.4 uM PC C5 H15 N O4 P C[N+](C)(C....
10 3UJB - SAH C14 H20 N6 O5 S c1nc(c2c(n....
70% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4R6W Kd = 5.4 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 4FGZ ic50 = 1350 uM CQA C20 H22 Cl N3 O CCN(CC)Cc1....
3 3UJ8 - SFG C15 H23 N7 O5 c1nc(c2c(n....
4 3UJA - OPE C2 H8 N O4 P C(COP(=O)(....
5 3UJ6 - SAM C15 H22 N6 O5 S C[S@@+](CC....
6 3UJ7 - SAM C15 H22 N6 O5 S C[S@@+](CC....
7 3UJD Kd = 20.2 uM PC C5 H15 N O4 P C[N+](C)(C....
8 3UJC Kd = 26 uM PC C5 H15 N O4 P C[N+](C)(C....
9 3UJ9 Kd = 23.4 uM PC C5 H15 N O4 P C[N+](C)(C....
10 3UJB - SAH C14 H20 N6 O5 S c1nc(c2c(n....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4R6W Kd = 5.4 uM SAH C14 H20 N6 O5 S c1nc(c2c(n....
2 4FGZ ic50 = 1350 uM CQA C20 H22 Cl N3 O CCN(CC)Cc1....
3 3UJ8 - SFG C15 H23 N7 O5 c1nc(c2c(n....
4 3UJA - OPE C2 H8 N O4 P C(COP(=O)(....
5 3UJ6 - SAM C15 H22 N6 O5 S C[S@@+](CC....
6 3UJ7 - SAM C15 H22 N6 O5 S C[S@@+](CC....
7 3UJD Kd = 20.2 uM PC C5 H15 N O4 P C[N+](C)(C....
8 3UJC Kd = 26 uM PC C5 H15 N O4 P C[N+](C)(C....
9 3UJ9 Kd = 23.4 uM PC C5 H15 N O4 P C[N+](C)(C....
10 3UJB - SAH C14 H20 N6 O5 S c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PC; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 PC 1 1
2 OPE 0.518519 0.680851
3 CH5 0.45 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4R6W; Ligand: SAH; 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: 4r6w.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4R6W; Ligand: PC; 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: 4r6w.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4R6W; Ligand: PC; 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: 4r6w.bio2) has 51 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4R6W; Ligand: SAH; 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: 4r6w.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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