Receptor
PDB id Resolution Class Description Source Keywords
4I90 1.65 Å EC: 4.6.1.13 STRUCTURE OF THE N254Y/H258Y MUTANT OF THE PHOSPHATIDYLINOSI SPECIFIC PHOSPHOLIPASE C FROM S. AUREUS BOUND TO CHOLINE STAPHYLOCOCCUS AUREUS SUBSP. AUREUS TIM BARREL PHOSPHOLIPASE CHOLINE BINDING HYDROLASE LYASE
Ref.: THE CATION-PI BOX IS A SPECIFIC PHOSPHATIDYLCHOLINE TARGETING MOTIF. J.BIOL.CHEM. V. 288 14863 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:500;
A:501;
Invalid;
Invalid;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CHT A:502;
A:503;
Valid;
Valid;
none;
none;
submit data
104.171 C5 H14 N O C[N+]...
CL A:504;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I90 1.65 Å EC: 4.6.1.13 STRUCTURE OF THE N254Y/H258Y MUTANT OF THE PHOSPHATIDYLINOSI SPECIFIC PHOSPHOLIPASE C FROM S. AUREUS BOUND TO CHOLINE STAPHYLOCOCCUS AUREUS SUBSP. AUREUS TIM BARREL PHOSPHOLIPASE CHOLINE BINDING HYDROLASE LYASE
Ref.: THE CATION-PI BOX IS A SPECIFIC PHOSPHATIDYLCHOLINE TARGETING MOTIF. J.BIOL.CHEM. V. 288 14863 2013
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
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 4I9T - INS C6 H12 O6 C1(C(C(C(C....
2 4F2B - INS C6 H12 O6 C1(C(C(C(C....
3 4S3G - INS C6 H12 O6 C1(C(C(C(C....
4 4I90 - CHT C5 H14 N O C[N+](C)(C....
5 4RV3 - INS C6 H12 O6 C1(C(C(C(C....
6 3V16 - INS C6 H12 O6 C1(C(C(C(C....
7 4I9J - XP5 C22 H45 N O8 P CCCCCCC(=O....
8 3V1H - INS C6 H12 O6 C1(C(C(C(C....
9 3EA2 - INS C6 H12 O6 C1(C(C(C(C....
10 1GYM ic50 = 2 mM MYG C12 H23 N O10 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CHT; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 CHT 1 1
2 ETM 0.411765 0.78125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I90; Ligand: CHT; 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: 4i90.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4I90; Ligand: CHT; 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: 4i90.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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